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.Version 10.2.4.2 of ABINIT, released Nov 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Tue 19 Nov 2024.
- ( at 18h47 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/TestBot_MPI1/v9_t112/t112.abi
- output file -> t112.abo
- root for input files -> t112i
- root for output files -> t112o
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 60 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 16.543 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.031 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
diemix 1.00000000E-01
diemixmag 2.00000000E-01
ecut 8.00000000E+00 Hartree
- fftalg 512
ixc 7
jpawu 3.30743929E-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 60
nbdbuf 8
ngfft 16 16 30
ngfftdg 16 16 32
nkpt 8
nline 3
nspden 4
nspinor 2
nstep 8
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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
pawcpxocc 2
pawecutdg 1.00000000E+01 Hartree
pawspnorb 1
prtwf 0
prt_lorbmag 1
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
spinat 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
toldfe 1.00000000E-06 Hartree
tsmear 1.50000000E-02 Hartree
typat 1 1 2 2
upawu 1.46997302E-01 0.00000000E+00 Hartree
usepawu 1
useylm 1
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
znucl 28.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== 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: 60, nsppol: 1, nspinor: 2, nspden: 4, mpw: 277, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 30
ecut(hartree)= 8.000 => boxcut(ratio)= 2.10597
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-10.2/tests/Pspdir/28ni.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-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_release-10.2/tests/Pspdir/8o.2.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_release-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: 8, nline: 3, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -366.49013089220 -3.665E+02 7.605E+00 1.614E+01
ETOT 2 -371.37253786818 -4.882E+00 3.020E-03 1.991E+01
ETOT 3 -371.25452821108 1.180E-01 5.594E-04 1.719E+01
ETOT 4 -370.88474906182 3.698E-01 4.931E-02 4.007E+00
ETOT 5 -370.80816887384 7.658E-02 1.508E-02 2.847E+00
ETOT 6 -370.76698226613 4.119E-02 2.832E-03 2.550E+00
ETOT 7 -370.68377098570 8.321E-02 2.500E-03 2.240E-01
ETOT 8 -370.68403919785 -2.682E-04 1.004E-05 1.871E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.78501354E-02 sigma(3 2)= -1.39266664E-04
sigma(2 2)= 2.78487740E-02 sigma(3 1)= -1.38414426E-04
sigma(3 3)= 2.76032710E-02 sigma(2 1)= 1.51799640E-04
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum energy difference= 2.682E-04 exceeds toldfe= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: -2.682E-04, res2: 1.871E-01, residm: 1.004E-05, diffor: null, }
etotal : -3.70684039E+02
entropy : 0.00000000E+00
fermie : 1.80203377E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.78501354E-02, 1.51799640E-04, -1.38414426E-04, ]
- [ 1.51799640E-04, 2.78487740E-02, -1.39266664E-04, ]
- [ -1.38414426E-04, -1.39266664E-04, 2.76032710E-02, ]
pressure_GPa: -8.1694E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ 8.50753601E-03, 8.38348861E-03, -8.41785327E-03, ]
- [ -5.41301920E-03, -5.35317700E-03, 5.30684928E-03, ]
- [ -9.83019374E-04, -1.06906077E-03, 8.04994701E-04, ]
- [ -2.11149744E-03, -1.96125084E-03, 2.30600929E-03, ]
force_length_stats: {min: 1.66049224E-03, max: 1.46123682E-02, mean: 7.31095606E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.30000 17.187529 1.054222 0.003665 -0.003367
2 2.30000 17.187727 -1.053983 -0.000833 -0.006775
3 1.21105 3.402128 -0.000099 -0.000208 -0.001559
4 1.21105 3.437990 0.000210 0.000317 -0.000971
---------------------------------------------------------------------
Total magnetization (spheres) 0.000349 0.002942 -0.012671
Total magnetization (exact) 0.000155 0.003482 -0.013914
Integrated orbital magnetic moments inside the PAW spheres:
--------------------------------------------------
Atom orbital orbmag(x) orbmag(y) orbmag(z)
--------------------------------------------------
1 p -0.000055 -0.000003 0.000002
d 0.140110 0.002786 0.003324
--------------------------------------------------
2 p 0.000054 0.000005 -0.000001
d -0.139932 0.001101 -0.003256
--------------------------------------------------
3 p 0.000007 -0.000114 -0.000001
d -0.000004 -0.000008 0.000003
--------------------------------------------------
4 p 0.000008 -0.000114 -0.000012
d -0.000003 -0.000007 0.000003
--------------------------------------------------
Total (sum) 0.000186 0.003646 0.000062
--------------------------------------------------
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 22.042940727311208
Compensation charge over fine fft grid = 21.862336967431457
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.91531 -0.97718 0.00003 -0.00006 0.00002 0.00003 -0.00004 0.00002 -0.00015 0.00111 -0.00203 0.00106 ...
-0.97718 -0.57631 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00032 -0.00063 0.00031 ...
0.00003 0.00002 -2.35710 0.00101 -0.00014 -0.53131 0.00025 -0.00003 0.00003 -0.00006 -0.00001 -0.00000 ...
-0.00006 -0.00004 0.00101 -2.36024 0.00097 0.00025 -0.53203 0.00024 -0.00000 0.00003 -0.00007 0.00002 ...
0.00002 0.00002 -0.00014 0.00097 -2.35703 -0.00003 0.00024 -0.53130 0.00003 -0.00000 -0.00002 -0.00007 ...
0.00003 0.00001 -0.53131 0.00025 -0.00003 -0.32645 0.00006 -0.00001 0.00002 -0.00003 -0.00001 0.00000 ...
-0.00004 -0.00002 0.00025 -0.53203 0.00024 0.00006 -0.32672 0.00006 0.00000 0.00002 -0.00003 0.00001 ...
0.00002 0.00001 -0.00003 0.00024 -0.53130 -0.00001 0.00006 -0.32644 0.00002 0.00000 -0.00001 -0.00003 ...
-0.00015 -0.00005 0.00003 -0.00000 0.00003 0.00002 0.00000 0.00002 -0.46544 0.00104 0.00038 0.00096 ...
0.00111 0.00032 -0.00006 0.00003 -0.00000 -0.00003 0.00002 0.00000 0.00104 -0.46832 0.00004 0.00024 ...
-0.00203 -0.00063 -0.00001 -0.00007 -0.00002 -0.00001 -0.00003 -0.00001 0.00038 0.00004 -0.45054 -0.00146 ...
0.00106 0.00031 -0.00000 0.00002 -0.00007 0.00000 0.00001 -0.00003 0.00096 0.00024 -0.00146 -0.46812 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.02562 -0.00000 -0.00000 -0.00357 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.02562 0.00000 -0.00000 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00357 -0.00000 -0.00000 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00357 0.00000 0.00000 0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00005 -0.00029 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00142 -0.00209 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00142 -0.00000 -0.00002 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00209 0.00002 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.91538 -0.97721 0.00002 -0.00007 0.00002 0.00003 -0.00004 0.00002 -0.00015 0.00111 -0.00206 0.00107 ...
-0.97721 -0.57631 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00032 -0.00064 0.00031 ...
0.00002 0.00002 -2.35717 0.00101 -0.00013 -0.53133 0.00025 -0.00003 0.00003 -0.00006 -0.00001 0.00000 ...
-0.00007 -0.00004 0.00101 -2.36035 0.00098 0.00025 -0.53206 0.00024 0.00000 0.00003 -0.00007 0.00002 ...
0.00002 0.00002 -0.00013 0.00098 -2.35710 -0.00003 0.00024 -0.53131 0.00003 0.00000 -0.00002 -0.00007 ...
0.00003 0.00001 -0.53133 0.00025 -0.00003 -0.32645 0.00007 -0.00001 0.00002 -0.00003 -0.00001 0.00000 ...
-0.00004 -0.00002 0.00025 -0.53206 0.00024 0.00007 -0.32673 0.00006 0.00000 0.00002 -0.00003 0.00001 ...
0.00002 0.00001 -0.00003 0.00024 -0.53131 -0.00001 0.00006 -0.32644 0.00002 0.00000 -0.00001 -0.00003 ...
-0.00015 -0.00005 0.00003 0.00000 0.00003 0.00002 0.00000 0.00002 -0.46548 0.00092 0.00019 0.00109 ...
0.00111 0.00032 -0.00006 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00092 -0.46833 0.00002 0.00000 ...
-0.00206 -0.00064 -0.00001 -0.00007 -0.00002 -0.00001 -0.00003 -0.00001 0.00019 0.00002 -0.45109 0.00153 ...
0.00107 0.00031 0.00000 0.00002 -0.00007 0.00000 0.00001 -0.00003 0.00109 0.00000 0.00153 -0.46842 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.02562 -0.00000 -0.00000 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.02562 0.00000 -0.00000 -0.00357 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00357 -0.00000 -0.00000 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00357 0.00000 0.00000 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 0.00003 -0.00036 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00000 -0.00151 0.00218 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00151 -0.00000 -0.00006 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 -0.00218 0.00006 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component up-dwn
=== REAL PART:
-0.01026 -0.00429 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00022 0.00039 -0.00228 0.00037 ...
-0.00429 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00009 0.00010 -0.00059 0.00009 ...
-0.00001 0.00000 -0.01278 0.00034 0.00019 -0.00368 0.00007 0.00006 0.00000 -0.00000 0.00000 0.00000 ...
0.00001 -0.00000 0.00034 -0.01622 0.02594 0.00007 -0.00448 0.00364 0.00000 -0.00001 0.00002 -0.00000 ...
-0.00000 0.00000 0.00019 -0.02530 -0.01271 0.00006 -0.00350 -0.00366 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00001 -0.00368 0.00007 0.00006 -0.00057 0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00007 -0.00448 0.00364 0.00001 -0.00075 0.00052 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00006 -0.00350 -0.00366 0.00003 -0.00049 -0.00056 0.00000 0.00000 -0.00000 -0.00000 ...
0.00022 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00121 -0.00229 -0.00160 -0.00005 ...
0.00039 0.00010 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00213 -0.00048 0.00212 -0.00076 ...
-0.00228 -0.00059 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 0.00216 -0.06614 0.00709 ...
0.00037 0.00009 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00006 -0.00069 -0.00295 -0.00017 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00004 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 ...
0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00004 0.02562 -0.00000 0.00001 0.00357 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.02562 0.00006 -0.00000 -0.00357 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00001 0.00357 -0.00000 0.00000 0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00357 0.00002 -0.00000 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00007 -0.00000 0.00241 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00589 -0.00017 ...
0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00580 0.00032 -0.00003 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00236 0.00001 -0.00003 0.00002 ...
... only 12 components have been written...
Atom # 1 - Component dwn-up
=== REAL PART:
-0.01026 -0.00429 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00022 0.00039 -0.00228 0.00037 ...
-0.00429 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00009 0.00010 -0.00059 0.00009 ...
-0.00001 0.00000 -0.01278 0.00034 0.00019 -0.00368 0.00007 0.00006 0.00000 -0.00000 0.00000 0.00000 ...
0.00001 -0.00000 0.00034 -0.01622 -0.02530 0.00007 -0.00448 -0.00350 0.00000 -0.00001 0.00002 -0.00000 ...
-0.00000 0.00000 0.00019 0.02594 -0.01271 0.00006 0.00364 -0.00366 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 0.00001 -0.00368 0.00007 0.00006 -0.00057 0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00007 -0.00448 -0.00350 0.00001 -0.00075 -0.00049 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00006 0.00364 -0.00366 0.00003 0.00052 -0.00056 0.00000 0.00000 -0.00000 -0.00000 ...
0.00022 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00121 0.00213 -0.00166 -0.00006 ...
0.00039 0.00010 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00229 -0.00048 0.00216 -0.00069 ...
-0.00228 -0.00059 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 0.00212 -0.06614 -0.00295 ...
0.00037 0.00009 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00076 0.00709 -0.00017 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00004 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 ...
-0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00004 0.02562 0.00000 -0.00001 0.00357 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.02562 -0.00006 0.00000 -0.00357 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00001 0.00357 0.00000 -0.00000 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00357 -0.00002 0.00000 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00007 0.00236 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 0.00002 0.00580 -0.00001 ...
-0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00589 -0.00032 0.00003 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 0.00017 0.00003 -0.00002 ...
... only 12 components have been written...
Atom # 4 - Component up-up
=== REAL PART:
0.65124 1.09710 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00003 0.00001 -0.00000 0.00001 ...
1.09710 1.84517 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00004 0.00002 -0.00000 0.00002 ...
0.00000 0.00001 -0.32114 -0.00005 -0.00007 -0.37285 -0.00007 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00005 -0.32112 -0.00006 -0.00007 -0.37283 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00001 0.00001 -0.00007 -0.00006 -0.32113 -0.00010 -0.00008 -0.37284 -0.00000 -0.00000 0.00000 0.00000 ...
0.00001 0.00001 -0.37285 -0.00007 -0.00010 -0.40109 -0.00010 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00007 -0.37283 -0.00008 -0.00010 -0.40105 -0.00012 -0.00000 -0.00000 -0.00001 -0.00000 ...
0.00001 0.00002 -0.00010 -0.00008 -0.37284 -0.00013 -0.00012 -0.40107 -0.00000 -0.00000 0.00000 0.00000 ...
0.00003 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01841 -0.00001 0.00001 -0.00001 ...
0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.01841 -0.00000 -0.00001 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.01853 -0.00000 ...
0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.01841 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00044 -0.00000 -0.00000 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00044 0.00000 -0.00000 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00064 -0.00000 -0.00000 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00064 0.00000 0.00000 0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-dwn
=== REAL PART:
0.65123 1.09709 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00001 0.00000 0.00001 ...
1.09709 1.84515 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00003 0.00005 0.00002 0.00000 0.00002 ...
-0.00001 -0.00001 -0.32114 -0.00007 -0.00012 -0.37285 -0.00010 -0.00017 0.00001 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00007 -0.32117 -0.00006 -0.00010 -0.37289 -0.00008 0.00000 0.00000 0.00001 0.00001 ...
-0.00001 -0.00002 -0.00012 -0.00006 -0.32114 -0.00017 -0.00008 -0.37285 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00001 -0.00001 -0.37285 -0.00010 -0.00017 -0.40108 -0.00013 -0.00023 0.00001 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00010 -0.37289 -0.00008 -0.00013 -0.40115 -0.00012 0.00000 0.00001 0.00001 0.00001 ...
-0.00002 -0.00003 -0.00017 -0.00008 -0.37285 -0.00023 -0.00012 -0.40108 0.00000 0.00000 -0.00000 -0.00000 ...
0.00003 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.01841 -0.00001 0.00001 -0.00001 ...
0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.01841 -0.00000 -0.00001 ...
0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.01853 -0.00000 ...
0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.01841 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00044 -0.00000 -0.00000 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00044 0.00000 -0.00000 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00064 -0.00000 -0.00000 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00064 0.00000 0.00000 -0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component up-dwn
=== REAL PART:
0.00000 0.00001 0.00024 -0.00028 0.00024 0.00037 -0.00043 0.00036 -0.00000 0.00000 -0.00000 0.00000 ...
0.00001 0.00002 0.00038 -0.00044 0.00037 0.00058 -0.00068 0.00057 -0.00000 0.00000 -0.00000 0.00000 ...
0.00024 0.00038 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00012 0.00016 0.00006 -0.00000 ...
-0.00028 -0.00044 -0.00000 -0.00001 0.00044 -0.00000 -0.00001 0.00063 -0.00000 -0.00013 0.00013 -0.00013 ...
0.00024 0.00037 0.00000 -0.00044 -0.00001 0.00000 -0.00064 -0.00001 -0.00013 -0.00000 0.00006 0.00016 ...
0.00037 0.00058 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00018 0.00022 0.00008 -0.00000 ...
-0.00043 -0.00068 -0.00000 -0.00001 0.00063 -0.00000 -0.00002 0.00091 -0.00000 -0.00019 0.00019 -0.00019 ...
0.00036 0.00057 0.00000 -0.00064 -0.00001 0.00001 -0.00092 -0.00002 -0.00018 -0.00000 0.00008 0.00022 ...
-0.00000 -0.00000 -0.00012 -0.00000 -0.00013 -0.00018 -0.00000 -0.00018 -0.00000 -0.00002 -0.00000 -0.00000 ...
0.00000 0.00000 0.00016 -0.00013 -0.00000 0.00022 -0.00019 -0.00000 0.00002 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00006 0.00013 0.00006 0.00008 0.00019 0.00008 -0.00000 -0.00000 -0.00000 0.00003 ...
0.00000 0.00000 -0.00000 -0.00013 0.00016 -0.00000 -0.00019 0.00022 -0.00000 0.00000 -0.00003 -0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 0.00001 0.00045 0.00000 0.00001 0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00044 0.00000 -0.00000 -0.00063 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00001 0.00001 0.00064 0.00000 0.00001 0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00063 0.00001 -0.00000 -0.00091 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dwn-up
=== REAL PART:
0.00000 0.00001 0.00024 -0.00028 0.00024 0.00037 -0.00043 0.00036 -0.00000 0.00000 -0.00000 0.00000 ...
0.00001 0.00002 0.00038 -0.00044 0.00037 0.00058 -0.00068 0.00057 -0.00000 0.00000 -0.00000 0.00000 ...
0.00024 0.00038 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00012 0.00016 0.00006 -0.00000 ...
-0.00028 -0.00044 -0.00000 -0.00001 -0.00044 -0.00000 -0.00001 -0.00064 -0.00000 -0.00013 0.00013 -0.00013 ...
0.00024 0.00037 0.00000 0.00044 -0.00001 0.00000 0.00063 -0.00001 -0.00013 -0.00000 0.00006 0.00016 ...
0.00037 0.00058 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00018 0.00022 0.00008 -0.00000 ...
-0.00043 -0.00068 -0.00000 -0.00001 -0.00064 -0.00000 -0.00002 -0.00092 -0.00000 -0.00019 0.00019 -0.00019 ...
0.00036 0.00057 0.00000 0.00063 -0.00001 0.00001 0.00091 -0.00002 -0.00018 -0.00000 0.00008 0.00022 ...
-0.00000 -0.00000 -0.00012 -0.00000 -0.00013 -0.00018 -0.00000 -0.00018 -0.00000 0.00002 -0.00000 -0.00000 ...
0.00000 0.00000 0.00016 -0.00013 -0.00000 0.00022 -0.00019 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00006 0.00013 0.00006 0.00008 0.00019 0.00008 -0.00000 -0.00000 -0.00000 -0.00003 ...
0.00000 0.00000 -0.00000 -0.00013 0.00016 -0.00000 -0.00019 0.00022 -0.00000 0.00000 0.00003 -0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00001 0.00044 -0.00000 -0.00001 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00045 -0.00000 0.00000 -0.00064 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00001 -0.00001 0.00063 -0.00000 -0.00001 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00064 -0.00001 0.00000 -0.00092 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
2.01790 -0.08680 0.00009 -0.00007 0.00009 -0.00014 0.00008 -0.00015 -0.00258 -0.00350 -0.00933 -0.00349 ...
-0.08680 0.32870 -0.00020 0.00016 -0.00020 0.00028 -0.00014 0.00030 0.00582 0.00731 0.02147 0.00730 ...
0.00009 -0.00020 1.70696 0.00183 0.00033 0.42600 -0.00212 0.00011 0.00012 -0.00011 0.00002 -0.00000 ...
-0.00007 0.00016 0.00183 1.70441 0.00184 -0.00237 0.42778 -0.00238 0.00002 0.00008 0.00063 0.00007 ...
0.00009 -0.00020 0.00033 0.00184 1.70685 0.00011 -0.00213 0.42614 0.00013 -0.00000 0.00003 -0.00011 ...
-0.00014 0.00028 0.42600 -0.00237 0.00011 0.28476 -0.00338 -0.00407 -0.00030 0.00031 0.00000 -0.00000 ...
0.00008 -0.00014 -0.00212 0.42778 -0.00213 -0.00338 0.29775 -0.00338 -0.00005 -0.00022 -0.00138 -0.00020 ...
-0.00015 0.00030 0.00011 -0.00238 0.42614 -0.00407 -0.00338 0.28484 -0.00034 -0.00001 -0.00003 0.00030 ...
-0.00258 0.00582 0.00012 0.00002 0.00013 -0.00030 -0.00005 -0.00034 1.86940 -0.00004 -0.01592 -0.00008 ...
-0.00350 0.00731 -0.00011 0.00008 -0.00000 0.00031 -0.00022 -0.00001 -0.00004 1.86728 0.02142 -0.00119 ...
-0.00933 0.02147 0.00002 0.00063 0.00003 0.00000 -0.00138 -0.00003 -0.01592 0.02142 1.21937 0.02112 ...
-0.00349 0.00730 -0.00000 0.00007 -0.00011 -0.00000 -0.00020 0.00030 -0.00008 -0.00119 0.02112 1.86794 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00005 0.00056 -0.00007 0.00005 ...
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00012 -0.00129 0.00012 -0.00011 ...
-0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00002 0.00005 0.00002 0.00000 -0.00002 0.00000 -0.00000 ...
-0.00000 0.00000 0.00006 -0.00000 0.00000 -0.00006 -0.00002 -0.00001 0.00000 -0.00004 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00002 0.00006 -0.00000 -0.00000 0.00016 0.00001 -0.00000 0.00005 0.00001 0.00001 ...
0.00000 -0.00001 -0.00005 0.00002 0.00000 -0.00016 -0.00000 0.00001 -0.00000 0.00009 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 ...
0.00005 -0.00012 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00108 0.00063 -0.00056 ...
-0.00056 0.00129 0.00002 0.00004 -0.00001 -0.00005 -0.00009 0.00002 -0.00108 -0.00000 -0.03567 0.00118 ...
0.00007 -0.00012 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00063 0.03567 -0.00000 -0.00016 ...
-0.00005 0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00056 -0.00118 0.00016 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (x)
=== REAL PART:
-0.00167 0.00479 -0.00002 0.00007 -0.00003 0.00006 -0.00018 0.00006 0.00112 -0.00042 0.00732 -0.00041 ...
0.00479 -0.01355 0.00005 -0.00016 0.00006 -0.00017 0.00042 -0.00015 -0.00267 0.00097 -0.01633 0.00094 ...
-0.00002 0.00005 0.00070 0.00100 0.00033 -0.00011 -0.00260 -0.00076 0.00000 -0.00003 -0.00018 0.00001 ...
0.00007 -0.00016 0.00100 0.00013 0.00101 -0.00242 0.00205 -0.00242 -0.00004 0.00006 -0.00068 0.00005 ...
-0.00003 0.00006 0.00033 0.00101 0.00059 -0.00076 -0.00260 0.00003 0.00002 0.00001 -0.00016 -0.00003 ...
0.00006 -0.00017 -0.00011 -0.00242 -0.00076 -0.00510 0.00627 0.00173 -0.00001 0.00008 0.00040 -0.00003 ...
-0.00018 0.00042 -0.00260 0.00205 -0.00260 0.00627 -0.01264 0.00627 0.00009 -0.00015 0.00152 -0.00012 ...
0.00006 -0.00015 -0.00076 -0.00242 0.00003 0.00173 0.00627 -0.00501 -0.00004 -0.00003 0.00037 0.00007 ...
0.00112 -0.00267 0.00000 -0.00004 0.00002 -0.00001 0.00009 -0.00004 0.00123 -0.00088 0.01895 -0.00080 ...
-0.00042 0.00097 -0.00003 0.00006 0.00001 0.00008 -0.00015 -0.00003 -0.00088 0.00499 -0.02122 0.00175 ...
0.00732 -0.01633 -0.00018 -0.00068 -0.00016 0.00040 0.00152 0.00037 0.01895 -0.02122 0.68954 -0.02081 ...
-0.00041 0.00094 0.00001 0.00005 -0.00003 -0.00003 -0.00012 0.00007 -0.00080 0.00175 -0.02081 0.00128 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00067 0.00016 0.00007 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00007 0.00152 -0.00031 -0.00016 ...
-0.00000 0.00000 0.00000 0.00672 0.00001 -0.00006 -0.00898 -0.00004 -0.00000 0.00003 -0.00000 -0.00000 ...
-0.00000 0.00000 -0.00672 -0.00000 -0.00001 0.00911 0.00006 0.00002 0.00000 0.00004 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 ...
0.00000 -0.00001 0.00006 -0.00911 0.00001 -0.00000 -0.00414 -0.00005 0.00000 -0.00007 -0.00001 0.00000 ...
0.00000 -0.00001 0.00898 -0.00006 -0.00001 0.00414 -0.00000 0.00004 -0.00000 -0.00009 -0.00000 0.00000 ...
-0.00000 0.00000 0.00004 -0.00002 -0.00000 0.00005 -0.00004 0.00000 0.00000 0.00004 0.00000 0.00001 ...
0.00003 -0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00100 -0.00060 0.00069 ...
0.00067 -0.00152 -0.00003 -0.00004 0.00002 0.00007 0.00009 -0.00004 0.00100 -0.00000 0.03816 -0.00126 ...
-0.00016 0.00031 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00060 -0.03816 0.00000 -0.00013 ...
-0.00007 0.00016 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00069 0.00126 0.00013 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (y)
=== REAL PART:
0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00001 ...
-0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00002 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 ...
-0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 ...
0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00010 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00001 -0.00001 0.00010 0.00002 0.00004 0.00003 -0.00004 0.00000 0.00000 -0.00001 ...
0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 ...
-0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00000 ...
0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00004 -0.00000 0.00003 -0.00000 -0.00022 0.00038 0.00027 ...
-0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00022 -0.00010 0.00079 -0.00139 ...
0.00002 -0.00003 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00038 0.00079 0.00331 -0.00063 ...
-0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00027 -0.00139 -0.00063 0.00009 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 -0.00022 0.00056 ...
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00006 0.00014 0.00044 -0.00127 ...
0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 ...
-0.00000 0.00000 0.00001 -0.00000 0.00676 -0.00002 -0.00006 -0.00915 -0.00000 -0.00000 -0.00000 -0.00003 ...
0.00000 -0.00000 -0.00002 -0.00676 -0.00000 0.00005 0.00902 0.00006 0.00000 0.00000 0.00000 -0.00002 ...
-0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00000 0.00002 -0.00003 -0.00000 -0.00000 0.00002 -0.00003 ...
-0.00000 0.00000 0.00000 0.00006 -0.00902 -0.00002 -0.00000 -0.00420 0.00000 0.00000 0.00001 0.00008 ...
-0.00000 0.00001 -0.00000 0.00915 -0.00006 0.00003 0.00420 -0.00000 -0.00000 -0.00000 0.00002 0.00006 ...
-0.00003 0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00056 0.00086 0.00081 ...
0.00006 -0.00014 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00056 -0.00000 0.00004 -0.00106 ...
0.00022 -0.00044 0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00086 -0.00004 -0.00000 0.03203 ...
-0.00056 0.00127 -0.00001 0.00003 0.00002 0.00003 -0.00008 -0.00006 -0.00081 0.00106 -0.03203 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (z)
=== REAL PART:
-0.00002 0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00006 0.00004 0.00014 0.00043 ...
0.00005 -0.00012 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00014 -0.00010 -0.00027 -0.00099 ...
0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00000 ...
0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00004 -0.00006 0.00000 0.00000 0.00000 -0.00003 ...
-0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00008 0.00003 0.00001 -0.00000 -0.00000 -0.00001 ...
-0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00009 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 ...
-0.00000 0.00001 -0.00004 0.00004 0.00008 0.00009 -0.00008 0.00008 -0.00000 -0.00001 -0.00000 0.00007 ...
0.00000 0.00000 0.00003 -0.00006 0.00003 -0.00005 0.00008 -0.00011 -0.00002 0.00000 -0.00001 0.00003 ...
-0.00006 0.00014 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00011 -0.00033 -0.00097 0.00094 ...
0.00004 -0.00010 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00033 0.00008 0.00005 -0.00107 ...
0.00014 -0.00027 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00097 0.00005 -0.00172 0.03008 ...
0.00043 -0.00099 0.00000 -0.00003 -0.00001 -0.00001 0.00007 0.00003 0.00094 -0.00107 0.03008 -0.00174 ...
... 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 -0.00002 -0.00002 0.00002 ...
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00005 0.00006 -0.00004 ...
-0.00000 0.00000 -0.00000 -0.00002 -0.00677 0.00003 0.00005 0.00907 -0.00004 -0.00000 0.00001 -0.00000 ...
0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 ...
-0.00000 0.00000 0.00677 0.00002 -0.00000 -0.00906 -0.00004 -0.00003 0.00004 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00003 -0.00001 0.00906 -0.00000 0.00005 0.00449 0.00009 0.00000 -0.00001 0.00000 ...
-0.00000 0.00000 -0.00005 -0.00000 0.00004 -0.00005 0.00000 0.00005 0.00000 -0.00000 -0.00002 -0.00000 ...
-0.00000 0.00000 -0.00907 0.00001 0.00003 -0.00449 -0.00005 0.00000 -0.00009 0.00000 -0.00000 0.00000 ...
0.00000 -0.00001 0.00004 0.00000 -0.00004 -0.00009 -0.00000 0.00009 -0.00000 -0.00032 0.00028 0.00031 ...
0.00002 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00032 0.00000 0.00078 0.00027 ...
0.00002 -0.00006 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00028 -0.00078 -0.00000 0.00052 ...
-0.00002 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 -0.00027 -0.00052 0.00000 ...
... only 12 components have been written...
Atom # 4 - Component dens (n)
=== REAL PART:
2.47898 -0.23399 -0.00000 -0.00004 0.00005 0.00001 0.00002 -0.00001 0.04648 -0.00750 0.04026 -0.00753 ...
-0.23399 0.06782 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.01267 0.00090 -0.01231 0.00090 ...
-0.00000 -0.00001 4.25353 -0.02478 0.00757 -1.43397 0.01235 -0.00577 0.00014 0.00002 0.00002 -0.00002 ...
-0.00004 0.00003 -0.02478 4.38399 -0.02483 0.01494 -1.46486 0.01497 -0.00000 0.00003 0.00003 0.00016 ...
0.00005 0.00000 0.00757 -0.02483 4.25330 -0.00577 0.01238 -1.43389 -0.00000 0.00001 -0.00008 0.00004 ...
0.00001 0.00000 -1.43397 0.01494 -0.00577 0.49860 -0.00800 0.00136 -0.00005 -0.00001 -0.00001 0.00000 ...
0.00002 -0.00001 0.01235 -1.46486 0.01238 -0.00800 0.50219 -0.00801 -0.00000 -0.00001 -0.00001 -0.00005 ...
-0.00001 0.00000 -0.00577 0.01497 -1.43389 0.00136 -0.00801 0.49857 -0.00000 -0.00000 0.00002 -0.00001 ...
0.04648 -0.01267 0.00014 -0.00000 -0.00000 -0.00005 -0.00000 -0.00000 0.25052 0.00966 -0.00924 0.00965 ...
-0.00750 0.00090 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00966 0.38357 0.07647 -0.04542 ...
0.04026 -0.01231 0.00002 0.00003 -0.00008 -0.00001 -0.00001 0.00002 -0.00924 0.07647 0.75146 0.07645 ...
-0.00753 0.00090 -0.00002 0.00016 0.00004 0.00000 -0.00005 -0.00001 0.00965 -0.04542 0.07645 0.38356 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 -0.00000 0.00018 0.00023 -0.00002 -0.00004 -0.00010 0.00002 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00126 -0.00165 0.00010 0.00029 0.00047 -0.00006 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00018 0.00126 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00029 -0.00117 -0.00653 0.00001 ...
-0.00023 0.00165 0.00001 0.00000 0.00021 -0.00000 -0.00000 -0.00005 -0.00036 -0.00066 0.00079 0.00010 ...
0.00002 -0.00010 0.00002 -0.00021 0.00000 -0.00000 0.00005 0.00000 -0.00039 -0.00027 -0.00016 -0.00011 ...
0.00004 -0.00029 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 0.00036 0.00162 0.00016 ...
0.00010 -0.00047 -0.00000 0.00000 -0.00005 0.00000 -0.00000 0.00001 0.00016 0.00004 -0.00004 -0.00004 ...
-0.00002 0.00006 -0.00000 0.00005 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00005 0.00006 0.00013 ...
0.00000 -0.00000 -0.00029 0.00036 0.00039 0.00008 -0.00016 -0.00002 0.00000 -0.00001 0.00001 -0.00000 ...
0.00000 0.00000 0.00117 0.00066 0.00027 -0.00036 -0.00004 -0.00005 0.00001 0.00000 0.00001 0.00000 ...
-0.00000 0.00000 0.00653 -0.00079 0.00016 -0.00162 0.00004 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 ...
0.00000 -0.00000 -0.00001 -0.00010 0.00011 -0.00016 0.00004 -0.00013 0.00000 -0.00000 0.00001 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (x)
=== REAL PART:
-0.00005 0.00003 0.01325 -0.02333 0.01320 -0.00441 0.00752 -0.00437 -0.00005 0.00004 0.00006 0.00008 ...
0.00003 -0.00000 -0.04015 0.05800 -0.04013 0.00831 -0.01297 0.00830 0.00000 -0.00000 -0.00001 -0.00001 ...
0.01325 -0.04015 0.00007 0.00017 -0.00003 0.00005 -0.00004 0.00000 -0.01648 -0.01521 -0.06107 -0.01085 ...
-0.02333 0.05800 0.00017 0.00002 0.00003 -0.00003 0.00006 0.00000 -0.01748 -0.02185 -0.24501 -0.02183 ...
0.01320 -0.04013 -0.00003 0.00003 0.00013 -0.00000 0.00000 0.00000 -0.01659 -0.01088 -0.06118 -0.01532 ...
-0.00441 0.00831 0.00005 -0.00003 -0.00000 -0.00004 0.00001 0.00000 0.00488 0.00250 0.01133 0.00270 ...
0.00752 -0.01297 -0.00004 0.00006 0.00000 0.00001 -0.00004 -0.00001 0.00412 0.00669 0.05298 0.00668 ...
-0.00437 0.00830 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00493 0.00272 0.01137 0.00253 ...
-0.00005 0.00000 -0.01648 -0.01748 -0.01659 0.00488 0.00412 0.00493 0.00000 0.00001 -0.00001 -0.00000 ...
0.00004 -0.00000 -0.01521 -0.02185 -0.01088 0.00250 0.00669 0.00272 0.00001 0.00001 -0.00000 -0.00001 ...
0.00006 -0.00001 -0.06107 -0.24501 -0.06118 0.01133 0.05298 0.01137 -0.00001 -0.00000 0.00005 -0.00000 ...
0.00008 -0.00001 -0.01085 -0.02183 -0.01532 0.00270 0.00668 0.00253 -0.00000 -0.00001 -0.00000 0.00001 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 -0.00029 0.00032 -0.00004 ...
0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00014 0.00035 -0.00016 -0.00001 ...
-0.00000 -0.00000 -0.00000 -0.01731 0.00046 0.00004 0.00537 -0.00024 -0.00001 -0.00000 0.00000 0.00000 ...
-0.00000 0.00002 0.01731 -0.00000 0.00115 -0.00559 -0.00015 -0.00036 -0.00000 -0.00000 0.00000 -0.00001 ...
-0.00000 0.00002 -0.00046 -0.00115 -0.00000 0.00017 0.00022 -0.00002 0.00000 -0.00000 -0.00008 -0.00001 ...
0.00000 0.00000 -0.00004 0.00559 -0.00017 0.00000 -0.00184 0.00006 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00001 -0.00537 0.00015 -0.00022 0.00184 -0.00000 0.00010 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00001 0.00024 0.00036 0.00002 -0.00006 -0.00010 0.00000 -0.00000 0.00000 0.00002 0.00000 ...
0.00022 -0.00014 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00021 0.00109 -0.00124 ...
0.00029 -0.00035 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 0.00000 0.00047 -0.00024 ...
-0.00032 0.00016 -0.00000 -0.00000 0.00008 -0.00000 -0.00000 -0.00002 -0.00109 -0.00047 0.00000 -0.00043 ...
0.00004 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00124 0.00024 0.00043 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (y)
=== REAL PART:
0.00000 -0.00001 0.00016 -0.00009 -0.00004 -0.00007 0.00004 -0.00000 0.00000 0.00007 -0.00004 -0.00004 ...
-0.00001 0.00003 -0.00037 0.00021 0.00017 0.00003 -0.00005 0.00002 -0.00000 0.00000 -0.00006 0.00001 ...
0.00016 -0.00037 0.00037 0.00003 0.00003 -0.00011 -0.00001 -0.00001 0.00063 -0.00009 -0.00027 -0.00009 ...
-0.00009 0.00021 0.00003 0.00054 0.00003 -0.00001 -0.00015 -0.00003 -0.00004 -0.00022 -0.00067 -0.00000 ...
-0.00004 0.00017 0.00003 0.00003 0.00034 -0.00001 -0.00003 -0.00009 -0.00066 0.00002 0.00015 0.00016 ...
-0.00007 0.00003 -0.00011 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00014 -0.00003 -0.00011 0.00001 ...
0.00004 -0.00005 -0.00001 -0.00015 -0.00003 0.00000 0.00005 0.00001 0.00002 0.00009 0.00013 -0.00003 ...
-0.00000 0.00002 -0.00001 -0.00003 -0.00009 0.00001 0.00001 0.00003 0.00015 -0.00000 0.00014 0.00002 ...
0.00000 -0.00000 0.00063 -0.00004 -0.00066 -0.00014 0.00002 0.00015 0.00004 0.00001 0.00003 0.00002 ...
0.00007 0.00000 -0.00009 -0.00022 0.00002 -0.00003 0.00009 -0.00000 0.00001 0.00002 0.00003 0.00001 ...
-0.00004 -0.00006 -0.00027 -0.00067 0.00015 -0.00011 0.00013 0.00014 0.00003 0.00003 0.00049 0.00003 ...
-0.00004 0.00001 -0.00009 -0.00000 0.00016 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00003 0.00003 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00019 0.00001 -0.00038 0.00025 ...
0.00001 -0.00000 0.00000 0.00004 0.00002 -0.00000 -0.00001 -0.00001 -0.00008 0.00004 0.00023 -0.00028 ...
-0.00001 -0.00000 -0.00000 0.00061 0.00034 -0.00000 -0.00012 -0.00013 -0.00001 0.00000 0.00010 -0.00004 ...
0.00001 -0.00004 -0.00061 -0.00000 -0.01397 0.00024 0.00012 0.00482 -0.00001 0.00004 0.00011 0.00003 ...
0.00000 -0.00002 -0.00034 0.01397 -0.00000 0.00021 -0.00461 -0.00002 -0.00001 -0.00005 0.00012 0.00001 ...
0.00000 0.00000 0.00000 -0.00024 -0.00021 -0.00000 0.00008 0.00005 0.00000 -0.00000 -0.00001 0.00001 ...
-0.00000 0.00001 0.00012 -0.00012 0.00461 -0.00008 -0.00000 -0.00166 0.00000 -0.00001 -0.00002 -0.00001 ...
-0.00000 0.00001 0.00013 -0.00482 0.00002 -0.00005 0.00166 -0.00000 0.00000 0.00001 -0.00002 -0.00000 ...
-0.00019 0.00008 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 -0.00086 -0.00023 ...
-0.00001 -0.00004 -0.00000 -0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00107 -0.00000 -0.00032 -0.00022 ...
0.00038 -0.00023 -0.00010 -0.00011 -0.00012 0.00001 0.00002 0.00002 0.00086 0.00032 -0.00000 0.00030 ...
-0.00025 0.00028 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00023 0.00022 -0.00030 -0.00000 ...
... only 12 components have been written...
Atom # 4 - Component magn (z)
=== REAL PART:
0.00003 0.00000 -0.00005 0.00032 0.00060 0.00001 -0.00011 -0.00023 -0.00061 -0.00014 -0.00044 0.00002 ...
0.00000 -0.00011 0.00006 -0.00106 -0.00132 -0.00006 0.00031 0.00033 0.00005 -0.00002 0.00030 -0.00003 ...
-0.00005 0.00006 -0.00030 0.00008 -0.00069 0.00005 -0.00003 0.00006 -0.00059 0.00002 -0.00054 0.00005 ...
0.00032 -0.00106 0.00008 -0.00196 0.00013 -0.00003 0.00029 -0.00002 0.00032 -0.00208 -0.00338 -0.00201 ...
0.00060 -0.00132 -0.00069 0.00013 -0.00016 0.00007 -0.00002 -0.00000 -0.00049 0.00034 0.00576 -0.00086 ...
0.00001 -0.00006 0.00005 -0.00003 0.00007 -0.00001 0.00002 0.00002 0.00017 0.00006 0.00021 -0.00012 ...
-0.00011 0.00031 -0.00003 0.00029 -0.00002 0.00002 -0.00001 0.00000 -0.00006 0.00057 0.00064 0.00049 ...
-0.00023 0.00033 0.00006 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00135 0.00020 ...
-0.00061 0.00005 -0.00059 0.00032 -0.00049 0.00017 -0.00006 0.00003 -0.00016 -0.00004 -0.00007 -0.00004 ...
-0.00014 -0.00002 0.00002 -0.00208 0.00034 0.00006 0.00057 -0.00001 -0.00004 -0.00006 -0.00011 -0.00005 ...
-0.00044 0.00030 -0.00054 -0.00338 0.00576 0.00021 0.00064 -0.00135 -0.00007 -0.00011 -0.00220 -0.00010 ...
0.00002 -0.00003 0.00005 -0.00201 -0.00086 -0.00012 0.00049 0.00020 -0.00004 -0.00005 -0.00010 -0.00005 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00009 -0.00000 -0.00009 ...
-0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00000 0.00004 ...
-0.00001 0.00000 -0.00000 -0.00076 0.00938 -0.00032 0.00030 -0.00279 -0.00000 -0.00000 0.00001 -0.00001 ...
0.00000 -0.00001 0.00076 0.00000 -0.00070 -0.00016 -0.00000 0.00015 0.00000 0.00001 -0.00002 0.00001 ...
0.00000 -0.00001 -0.00938 0.00070 0.00000 0.00279 -0.00029 0.00032 0.00000 -0.00002 0.00003 -0.00000 ...
0.00000 0.00000 0.00032 0.00016 -0.00279 -0.00000 -0.00006 0.00103 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00030 0.00000 0.00029 0.00006 -0.00000 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00279 -0.00015 -0.00032 -0.00103 0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 ...
-0.00009 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00034 -0.00030 ...
0.00000 -0.00000 -0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 0.00000 0.00032 ...
0.00009 -0.00004 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00030 -0.00032 0.00000 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.86940 -0.00004 -0.01592 -0.00008 -0.00002
-0.00004 1.86728 0.02142 -0.00119 -0.00798
-0.01592 0.02142 1.21937 0.02112 -0.00001
-0.00008 -0.00119 0.02112 1.86794 0.00790
-0.00002 -0.00798 -0.00001 0.00790 1.36540
=== IMAGINARY PART:
-0.00000 0.00108 0.00063 -0.00056 0.00027
-0.00108 -0.00000 -0.03567 0.00118 -0.01058
-0.00063 0.03567 -0.00000 -0.00016 0.00014
0.00056 -0.00118 0.00016 -0.00000 -0.00009
-0.00027 0.01058 -0.00014 0.00009 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.00123 -0.00088 0.01895 -0.00080 0.00004
-0.00088 0.00499 -0.02122 0.00175 0.00689
0.01895 -0.02122 0.68954 -0.02081 0.00009
-0.00080 0.00175 -0.02081 0.00128 -0.00665
0.00004 0.00689 0.00009 -0.00665 0.42693
=== IMAGINARY PART:
0.00000 -0.00100 -0.00060 0.00069 -0.00033
0.00100 -0.00000 0.03816 -0.00126 0.01355
0.00060 -0.03816 0.00000 -0.00013 -0.00023
-0.00069 0.00126 0.00013 -0.00000 0.00010
0.00033 -0.01355 0.00023 -0.00010 -0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
-0.00000 -0.00022 0.00038 0.00027 -0.01710
-0.00022 -0.00010 0.00079 -0.00139 0.00019
0.00038 0.00079 0.00331 -0.00063 0.00001
0.00027 -0.00139 -0.00063 0.00009 0.00002
-0.01710 0.00019 0.00001 0.00002 0.00042
=== IMAGINARY PART:
-0.00000 -0.00056 0.00086 0.00081 -0.00021
0.00056 -0.00000 0.00004 -0.00106 0.00005
-0.00086 -0.00004 -0.00000 0.03203 -0.00066
-0.00081 0.00106 -0.03203 -0.00000 0.01157
0.00021 -0.00005 0.00066 -0.01157 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
-0.00011 -0.00033 -0.00097 0.00094 0.00013
-0.00033 0.00008 0.00005 -0.00107 0.00007
-0.00097 0.00005 -0.00172 0.03008 -0.00067
0.00094 -0.00107 0.03008 -0.00174 -0.00895
0.00013 0.00007 -0.00067 -0.00895 0.00030
=== IMAGINARY PART:
-0.00000 -0.00032 0.00028 0.00031 -0.02359
0.00032 0.00000 0.00078 0.00027 0.00017
-0.00028 -0.00078 -0.00000 0.00052 0.00033
-0.00031 -0.00027 -0.00052 0.00000 0.00008
0.02359 -0.00017 -0.00033 -0.00008 0.00000
Atom # 2 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.86940 -0.00006 -0.01592 -0.00005 0.00015
-0.00006 1.86726 0.02123 -0.00126 -0.00773
-0.01592 0.02123 1.21960 0.02113 0.00018
-0.00005 -0.00126 0.02113 1.86791 0.00786
0.00015 -0.00773 0.00018 0.00786 1.36536
=== IMAGINARY PART:
-0.00000 -0.00107 -0.00053 0.00052 -0.00026
0.00107 0.00000 0.03563 -0.00118 0.01059
0.00053 -0.03563 0.00000 -0.00086 -0.00018
-0.00052 0.00118 0.00086 0.00000 -0.00015
0.00026 -0.01059 0.00018 0.00015 -0.00000
Atom # 2 - L=2 ONLY - Component magn (x)
=== REAL PART:
-0.00121 0.00089 -0.01898 0.00080 0.00017
0.00089 -0.00493 0.02099 -0.00182 -0.00649
-0.01898 0.02099 -0.68920 0.02122 0.00026
0.00080 -0.00182 0.02122 -0.00128 0.00663
0.00017 -0.00649 0.00026 0.00663 -0.42699
=== IMAGINARY PART:
-0.00000 -0.00099 -0.00049 0.00066 -0.00031
0.00099 -0.00000 0.03812 -0.00122 0.01355
0.00049 -0.03812 0.00000 -0.00107 -0.00025
-0.00066 0.00122 0.00107 -0.00000 -0.00012
0.00031 -0.01355 0.00025 0.00012 -0.00000
Atom # 2 - L=2 ONLY - Component magn (y)
=== REAL PART:
-0.00005 0.00023 -0.00019 -0.00027 0.01715
0.00023 0.00006 -0.00026 0.00138 -0.00010
-0.00019 -0.00026 -0.00109 0.00061 0.00012
-0.00027 0.00138 0.00061 0.00001 -0.00017
0.01715 -0.00010 0.00012 -0.00017 -0.00006
=== IMAGINARY PART:
-0.00000 -0.00053 0.00054 0.00083 -0.00030
0.00053 -0.00000 -0.00018 -0.00105 0.00003
-0.00054 0.00018 -0.00000 0.03237 -0.00055
-0.00083 0.00105 -0.03237 -0.00000 0.01159
0.00030 -0.00003 0.00055 -0.01159 -0.00000
Atom # 2 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.00001 0.00035 0.00037 -0.00095 -0.00023
0.00035 -0.00014 0.00009 0.00101 -0.00005
0.00037 0.00009 -0.00767 -0.03021 0.00008
-0.00095 0.00101 -0.03021 0.00164 0.00901
-0.00023 -0.00005 0.00008 0.00901 -0.00088
=== IMAGINARY PART:
-0.00000 -0.00032 0.00014 0.00032 -0.02361
0.00032 -0.00000 0.00070 0.00030 0.00011
-0.00014 -0.00070 -0.00000 0.00055 0.00034
-0.00032 -0.00030 -0.00055 -0.00000 0.00022
0.02361 -0.00011 -0.00034 -0.00022 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.10798227E+01
local Mag. y is 0.35733885E-02
local Mag. z is -0.30557224E-02
norm of Mag. is 0.10798329E+01
(along mag axis) occ. for majority spin is = 4.47374
(along mag axis) occ. for minority spin is = 3.39391
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.89793, -0.00000) ( -0.00018, 0.00036) ( -0.00811, 0.00044) ( 0.00042, -0.00012) ( 0.00005, -0.01120) (
( -0.00018, -0.00036) ( 0.89700, -0.00000) ( 0.01031, -0.01676) ( -0.00108, 0.00070) ( -0.00380, -0.00500) (
( -0.00811, -0.00044) ( 0.01031, 0.01676) ( 0.58491, -0.00000) ( 0.02460, 0.00017) ( -0.00033, 0.00023) (
( 0.00042, 0.00012) ( -0.00108, -0.00070) ( 0.02460, -0.00017) ( 0.89644, -0.00000) ( -0.00051, -0.00000) (
( 0.00005, 0.01120) ( -0.00380, 0.00500) ( -0.00033, -0.00023) ( -0.00051, 0.00000) ( 0.65602, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.89803, 0.00000) ( 0.00014, 0.00067) ( -0.00718, 0.00016) ( -0.00049, -0.00042) ( -0.00007, 0.01147) (
( 0.00014, -0.00067) ( 0.89692, -0.00000) ( 0.01027, -0.01751) ( -0.00006, 0.00044) ( -0.00386, -0.00516) (
( -0.00718, -0.00016) ( 0.01027, 0.01751) ( 0.58656, 0.00000) ( -0.00430, -0.00033) ( 0.00031, -0.00009) (
( -0.00049, 0.00042) ( -0.00006, -0.00044) ( -0.00430, 0.00033) ( 0.89811, -0.00000) ( 0.00809, -0.00008) (
( -0.00007, -0.01147) ( -0.00386, 0.00516) ( 0.00031, 0.00009) ( 0.00809, 0.00008) ( 0.65573, -0.00000) (
Occupation matrix for component up-dwn
( 0.00059, 0.00000) ( -0.00069, -0.00038) ( 0.00952, -0.00047) ( 0.00000, 0.00020) ( -0.00008, 0.00806) (
( -0.00015, 0.00059) ( 0.00240, 0.00005) ( -0.01017, 0.01795) ( 0.00033, 0.00006) ( 0.00334, 0.00642) (
( 0.00869, 0.00011) ( -0.01022, -0.01871) ( 0.33122, -0.00159) ( 0.00539, 0.00024) ( -0.00027, -0.00011) (
( -0.00077, -0.00046) ( 0.00135, 0.00127) ( -0.02538, 0.00037) ( 0.00062, -0.00004) ( 0.00237, 0.00004) (
( 0.00012, 0.00837) ( 0.00329, -0.00660) ( 0.00036, 0.00011) ( -0.00875, -0.00006) ( 0.20508, -0.00020) (
Occupation matrix for component dwn-up
( 0.00059, -0.00000) ( -0.00015, -0.00059) ( 0.00869, -0.00011) ( -0.00077, 0.00046) ( 0.00012, -0.00837) (
( -0.00069, 0.00038) ( 0.00240, -0.00005) ( -0.01022, 0.01871) ( 0.00135, -0.00127) ( 0.00329, 0.00660) (
( 0.00952, 0.00047) ( -0.01017, -0.01795) ( 0.33122, 0.00159) ( -0.02538, -0.00037) ( 0.00036, -0.00011) (
( 0.00000, -0.00020) ( 0.00033, -0.00006) ( 0.00539, -0.00024) ( 0.00062, 0.00004) ( -0.00875, 0.00006) (
( -0.00008, -0.00806) ( 0.00334, -0.00642) ( -0.00027, 0.00011) ( 0.00237, -0.00004) ( 0.20508, 0.00020) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.78818, -0.00000) ( 0.00222, 0.00229) ( -0.00054, -0.00590) ( 0.00260, 0.00187) ( -0.12095, 0.00005) (
( 0.00222, -0.00229) ( 0.89602, -0.00000) ( 0.02924, 0.00717) ( 0.00028, 0.00108) ( 0.00228, -0.00151) (
( -0.00054, 0.00590) ( 0.02924, -0.00717) ( 0.58491, -0.00000) ( -0.00554, -0.00741) ( 0.00008, -0.00558) (
( 0.00260, -0.00187) ( 0.00028, -0.00108) ( -0.00554, 0.00741) ( 0.89742, -0.00000) ( 0.00290, -0.00192) (
( -0.12095, -0.00005) ( 0.00228, 0.00151) ( 0.00008, 0.00558) ( 0.00290, 0.00192) ( 0.76577, -0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.76542, -0.00000) ( 0.00691, 0.00206) ( 0.00011, -0.00501) ( -0.00161, 0.00247) ( -0.12115, -0.00007) (
( 0.00691, -0.00206) ( 0.89708, -0.00000) ( 0.00934, 0.00749) ( -0.00059, 0.00006) ( 0.00635, -0.00188) (
( 0.00011, 0.00501) ( 0.00934, -0.00749) ( 0.58656, 0.00000) ( 0.01542, -0.00703) ( 0.00034, -0.00514) (
( -0.00161, -0.00247) ( -0.00059, -0.00006) ( 0.01542, 0.00703) ( 0.89795, -0.00000) ( -0.00132, -0.00131) (
( -0.12115, 0.00007) ( 0.00635, 0.00188) ( 0.00034, 0.00514) ( -0.00132, 0.00131) ( 0.78835, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.10299, -0.00020) ( -0.00812, -0.00186) ( 0.00059, 0.00680) ( 0.00083, -0.00180) ( 0.09403, -0.00008) (
( -0.00233, 0.00237) ( 0.00211, -0.00051) ( -0.03064, -0.00693) ( 0.00156, -0.00079) ( -0.00172, 0.00101) (
( -0.00012, -0.00622) ( -0.00942, 0.00739) ( 0.33122, -0.00159) ( -0.01704, 0.00705) ( -0.00027, 0.00607) (
( -0.00424, 0.00156) ( 0.00023, 0.00089) ( 0.00525, -0.00745) ( 0.00090, 0.00051) ( -0.00454, 0.00174) (
( 0.11046, -0.00012) ( -0.00723, -0.00149) ( -0.00008, -0.00665) ( 0.00133, -0.00142) ( 0.10268, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.10299, 0.00020) ( -0.00233, -0.00237) ( -0.00012, 0.00622) ( -0.00424, -0.00156) ( 0.11046, 0.00012) (
( -0.00812, 0.00186) ( 0.00211, 0.00051) ( -0.00942, -0.00739) ( 0.00023, -0.00089) ( -0.00723, 0.00149) (
( 0.00059, -0.00680) ( -0.03064, 0.00693) ( 0.33122, 0.00159) ( 0.00525, 0.00745) ( -0.00008, 0.00665) (
( 0.00083, 0.00180) ( 0.00156, 0.00079) ( -0.01704, -0.00705) ( 0.00090, -0.00051) ( 0.00133, 0.00142) (
( 0.09403, 0.00008) ( -0.00172, -0.00101) ( -0.00027, -0.00607) ( -0.00454, -0.00174) ( 0.10268, -0.00000) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.816, -0.000) ( 0.003, -0.000) ( 0.002, 0.000) ( -0.072, 0.000) ( -0.089, -0.001) ( 0.048, 0.002) ( 0.002, -0.003) ( -0.004, 0.003) ( -0.038, -0.002) ( 0.105, 0.001) (
( 0.003, 0.000) ( 0.802, -0.000) ( -0.112, -0.000) ( -0.000, -0.005) ( 0.002, 0.001) ( 0.003, -0.005) ( -0.145, 0.007) ( 0.150, -0.006) ( 0.003, 0.002) ( -0.002, 0.005) (
( 0.002, -0.000) ( -0.112, 0.000) ( 0.789, -0.000) ( -0.003, -0.006) ( -0.001, 0.002) ( 0.005, -0.005) ( -0.164, 0.008) ( 0.150, -0.007) ( 0.003, 0.002) ( 0.001, 0.005) (
( -0.072, -0.000) ( -0.000, 0.005) ( -0.003, 0.006) ( 0.814, -0.000) ( -0.106, -0.001) ( 0.042, 0.002) ( -0.003, 0.006) ( 0.001, -0.006) ( -0.046, -0.002) ( 0.091, 0.001) (
( -0.089, 0.001) ( 0.002, -0.001) ( -0.001, -0.002) ( -0.106, 0.001) ( 0.765, -0.000) ( 0.052, 0.002) ( -0.001, -0.005) ( -0.001, 0.006) ( -0.058, -0.001) ( 0.110, 0.000) (
( 0.048, -0.002) ( 0.003, 0.005) ( 0.005, 0.005) ( 0.042, -0.002) ( 0.052, -0.002) ( 0.869, -0.000) ( 0.008, 0.008) ( -0.007, -0.008) ( 0.023, -0.001) ( -0.061, 0.001) (
( 0.002, 0.003) ( -0.145, -0.007) ( -0.164, -0.008) ( -0.003, -0.006) ( -0.001, 0.005) ( 0.008, -0.008) ( 0.680, -0.000) ( 0.221, 0.001) ( 0.003, 0.004) ( 0.001, 0.004) (
( -0.004, -0.003) ( 0.150, 0.006) ( 0.150, 0.007) ( 0.001, 0.006) ( -0.001, -0.006) ( -0.007, 0.008) ( 0.221, -0.001) ( 0.693, -0.000) ( -0.004, -0.004) ( 0.001, -0.003) (
( -0.038, 0.002) ( 0.003, -0.002) ( 0.003, -0.002) ( -0.046, 0.002) ( -0.058, 0.001) ( 0.023, 0.001) ( 0.003, -0.004) ( -0.004, 0.004) ( 0.872, -0.000) ( 0.049, -0.002) (
( 0.105, -0.001) ( -0.002, -0.005) ( 0.001, -0.005) ( 0.091, -0.001) ( 0.110, -0.000) ( -0.061, -0.001) ( 0.001, -0.004) ( 0.001, 0.003) ( 0.049, 0.002) ( 0.766, -0.000) (
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
=> On atom 2, for lpawu, local Mag. x is -0.10794629E+01
local Mag. y is -0.10817369E-02
local Mag. z is -0.67676808E-02
norm of Mag. is 0.10794846E+01
(along mag axis) occ. for majority spin is = 4.47364
(along mag axis) occ. for minority spin is = 3.39416
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.89799, -0.00000) ( 0.00014, -0.00067) ( -0.00747, -0.00018) ( -0.00048, 0.00041) ( -0.00004, -0.01146) (
( 0.00014, 0.00067) ( 0.89688, 0.00000) ( 0.01024, 0.01745) ( -0.00012, -0.00042) ( -0.00373, 0.00514) (
( -0.00747, 0.00018) ( 0.01024, -0.01745) ( 0.58216, 0.00000) ( -0.00436, -0.00015) ( 0.00012, 0.00008) (
( -0.00048, -0.00041) ( -0.00012, 0.00042) ( -0.00436, 0.00015) ( 0.89805, 0.00000) ( 0.00811, 0.00003) (
( -0.00004, 0.01146) ( -0.00373, -0.00514) ( 0.00012, -0.00008) ( 0.00811, -0.00003) ( 0.65544, -0.00000) (
Occupation matrix for component dwn-dwn
( 0.89797, 0.00000) ( -0.00020, -0.00036) ( -0.00782, -0.00032) ( 0.00043, 0.00009) ( 0.00018, 0.01122) (
( -0.00020, 0.00036) ( 0.89702, 0.00000) ( 0.01015, 0.01678) ( -0.00109, -0.00071) ( -0.00369, 0.00503) (
( -0.00782, 0.00032) ( 0.01015, -0.01678) ( 0.58953, 0.00000) ( 0.02466, -0.00068) ( 0.00005, -0.00025) (
( 0.00043, -0.00009) ( -0.00109, 0.00071) ( 0.02466, 0.00068) ( 0.89648, 0.00000) ( -0.00055, -0.00018) (
( 0.00018, -0.01122) ( -0.00369, -0.00503) ( 0.00005, 0.00025) ( -0.00055, 0.00018) ( 0.65628, -0.00000) (
Occupation matrix for component up-dwn
( -0.00058, 0.00002) ( 0.00017, -0.00058) ( -0.00886, -0.00015) ( 0.00078, 0.00045) ( -0.00006, -0.00839) (
( 0.00068, 0.00037) ( -0.00237, -0.00003) ( 0.01000, 0.01843) ( -0.00138, -0.00125) ( -0.00310, 0.00655) (
( -0.00938, 0.00033) ( 0.01017, -0.01818) ( -0.33106, 0.00053) ( 0.02574, -0.00081) ( -0.00014, -0.00018) (
( -0.00001, -0.00019) ( -0.00037, -0.00008) ( -0.00536, 0.00022) ( -0.00061, -0.00001) ( 0.00875, 0.00002) (
( 0.00022, -0.00809) ( -0.00313, -0.00646) ( 0.00039, 0.00006) ( -0.00238, 0.00014) ( -0.20511, 0.00003) (
Occupation matrix for component dwn-up
( -0.00058, -0.00002) ( 0.00068, -0.00037) ( -0.00938, -0.00033) ( -0.00001, 0.00019) ( 0.00022, 0.00809) (
( 0.00017, 0.00058) ( -0.00237, 0.00003) ( 0.01017, 0.01818) ( -0.00037, 0.00008) ( -0.00313, 0.00646) (
( -0.00886, 0.00015) ( 0.01000, -0.01843) ( -0.33106, -0.00053) ( -0.00536, -0.00022) ( 0.00039, -0.00006) (
( 0.00078, -0.00045) ( -0.00138, 0.00125) ( 0.02574, 0.00081) ( -0.00061, 0.00001) ( -0.00238, -0.00014) (
( -0.00006, 0.00839) ( -0.00310, -0.00655) ( -0.00014, 0.00018) ( 0.00875, -0.00002) ( -0.20511, -0.00003) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.78818, -0.00000) ( 0.00135, 0.00128) ( 0.00022, -0.00534) ( -0.00635, 0.00179) ( -0.12127, -0.00004) (
( 0.00135, -0.00128) ( 0.89789, 0.00000) ( -0.01542, 0.00735) ( -0.00058, 0.00012) ( 0.00162, -0.00242) (
( 0.00022, 0.00534) ( -0.01542, -0.00735) ( 0.58216, 0.00000) ( -0.00926, -0.00713) ( -0.00004, -0.00523) (
( -0.00635, -0.00179) ( -0.00058, -0.00012) ( -0.00926, 0.00713) ( 0.89704, 0.00000) ( -0.00689, -0.00198) (
( -0.12127, 0.00004) ( 0.00162, 0.00242) ( -0.00004, 0.00523) ( -0.00689, 0.00198) ( 0.76525, -0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.76591, -0.00000) ( -0.00294, 0.00197) ( 0.00026, -0.00535) ( -0.00229, 0.00136) ( -0.12084, 0.00018) (
( -0.00294, -0.00197) ( 0.89746, 0.00000) ( 0.00557, 0.00766) ( 0.00027, 0.00109) ( -0.00265, -0.00190) (
( 0.00026, 0.00535) ( 0.00557, -0.00766) ( 0.58953, 0.00000) ( -0.02930, -0.00670) ( -0.00019, -0.00571) (
( -0.00229, -0.00136) ( 0.00027, -0.00109) ( -0.02930, 0.00670) ( 0.89604, 0.00000) ( -0.00219, -0.00215) (
( -0.12084, -0.00018) ( -0.00265, 0.00190) ( -0.00019, 0.00571) ( -0.00219, 0.00215) ( 0.78834, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( -0.10269, -0.00012) ( -0.00456, 0.00173) ( 0.00038, -0.00622) ( -0.00173, 0.00081) ( -0.09402, 0.00008) (
( 0.00135, -0.00135) ( -0.00090, -0.00052) ( -0.01682, 0.00722) ( -0.00154, 0.00086) ( 0.00085, -0.00173) (
( 0.00013, 0.00650) ( 0.00534, -0.00776) ( -0.33106, 0.00053) ( -0.03106, -0.00662) ( -0.00033, -0.00676) (
( -0.00722, -0.00139) ( -0.00021, -0.00088) ( -0.00925, 0.00692) ( -0.00208, 0.00049) ( -0.00809, -0.00174) (
( -0.11050, -0.00008) ( -0.00428, 0.00153) ( 0.00017, 0.00631) ( -0.00235, 0.00218) ( -0.10299, 0.00017) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( -0.10269, 0.00012) ( 0.00135, 0.00135) ( 0.00013, -0.00650) ( -0.00722, 0.00139) ( -0.11050, 0.00008) (
( -0.00456, -0.00173) ( -0.00090, 0.00052) ( 0.00534, 0.00776) ( -0.00021, 0.00088) ( -0.00428, -0.00153) (
( 0.00038, 0.00622) ( -0.01682, -0.00722) ( -0.33106, -0.00053) ( -0.00925, -0.00692) ( 0.00017, -0.00631) (
( -0.00173, -0.00081) ( -0.00154, -0.00086) ( -0.03106, 0.00662) ( -0.00208, -0.00049) ( -0.00235, -0.00218) (
( -0.09402, -0.00008) ( 0.00085, 0.00173) ( -0.00033, 0.00676) ( -0.00809, 0.00174) ( -0.10299, -0.00017) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.814, -0.000) ( 0.003, 0.006) ( -0.000, -0.005) ( 0.072, -0.000) ( 0.091, -0.001) ( 0.046, -0.002) ( 0.001, 0.006) ( 0.003, 0.006) ( 0.042, -0.001) ( 0.107, -0.001) (
( 0.003, -0.006) ( 0.791, 0.000) ( 0.111, 0.000) ( 0.002, -0.000) ( -0.001, 0.004) ( 0.003, -0.002) ( -0.148, -0.007) ( -0.164, -0.008) ( -0.005, -0.005) ( -0.001, -0.002) (
( -0.000, 0.005) ( 0.111, -0.000) ( 0.801, 0.000) ( -0.003, 0.000) ( -0.002, -0.005) ( -0.003, 0.002) ( 0.150, 0.006) ( 0.148, 0.007) ( 0.003, 0.005) ( -0.002, 0.002) (
( 0.072, 0.000) ( 0.002, 0.000) ( -0.003, -0.000) ( 0.817, -0.000) ( -0.105, 0.000) ( -0.038, 0.002) ( 0.004, 0.003) ( 0.002, 0.003) ( -0.048, 0.002) ( -0.089, 0.001) (
( 0.091, 0.001) ( -0.001, -0.004) ( -0.002, 0.005) ( -0.105, -0.000) ( 0.766, -0.000) ( -0.049, 0.002) ( 0.001, -0.003) ( -0.001, -0.004) ( -0.061, 0.001) ( -0.110, 0.000) (
( 0.046, 0.002) ( 0.003, 0.002) ( -0.003, -0.002) ( -0.038, -0.002) ( -0.049, -0.002) ( 0.872, 0.000) ( 0.004, 0.004) ( 0.003, 0.004) ( -0.023, 0.001) ( -0.058, -0.001) (
( 0.001, -0.006) ( -0.148, 0.007) ( 0.150, -0.006) ( 0.004, -0.003) ( 0.001, 0.003) ( 0.004, -0.004) ( 0.696, 0.000) ( -0.221, 0.000) ( -0.007, -0.007) ( 0.001, -0.006) (
( 0.003, -0.006) ( -0.164, 0.008) ( 0.148, -0.007) ( 0.002, -0.003) ( -0.001, 0.004) ( 0.003, -0.004) ( -0.221, -0.000) ( 0.677, 0.000) ( -0.008, -0.008) ( -0.002, -0.005) (
( 0.042, 0.001) ( -0.005, 0.005) ( 0.003, -0.005) ( -0.048, -0.002) ( -0.061, -0.001) ( -0.023, -0.001) ( -0.007, 0.007) ( -0.008, 0.008) ( 0.869, 0.000) ( -0.052, -0.002) (
( 0.107, 0.001) ( -0.001, 0.002) ( -0.002, -0.002) ( -0.089, -0.001) ( -0.110, -0.000) ( -0.058, 0.001) ( 0.001, 0.006) ( -0.002, 0.005) ( -0.052, 0.002) ( 0.765, -0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.328E-07; max= 10.041E-06
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 4.9265E-02; max dE/dt= 5.9545E-02; dE/dt below (all hartree)
1 0.000503659007 0.000114248847 -0.159499706840
2 0.000551032704 0.000889825380 0.059545482088
3 0.001413276591 0.001174370216 -0.009470317063
4 -0.000997668479 -0.000300874404 0.006533374595
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 0.00850753601406 0.00838348861154 -0.00841785327089
2 -0.00541301920054 -0.00535317699807 0.00530684928375
3 -0.00098301937408 -0.00106906077008 0.00080499470067
4 -0.00211149743944 -0.00196125084339 0.00230600928647
frms,max,avg= 5.1317725E-03 8.5075360E-03 1.611E-03 1.637E-03 -1.730E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 0.43747505452528 0.43109628115409 -0.43286338283862
2 -0.27834861539085 -0.27527140587406 0.27288913922055
3 -0.05054888437327 -0.05497331047528 0.04139448836743
4 -0.10857755476116 -0.10085156480476 0.11857975525064
frms,max,avg= 2.6388633E-01 4.3747505E-01 8.284E-02 8.417E-02 -8.894E-02 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
prteigrs : about to open file t112o_EIG
Fermi (or HOMO) energy (hartree) = 0.18020 Average Vxc (hartree)= -0.52479
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 60, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.62159 -3.62154 -3.58406 -3.58403 -2.23943 -2.23937 -2.22306 -2.22300
-2.17708 -2.17700 -2.15882 -2.15875 -2.14710 -2.14702 -2.13738 -2.13733
-0.51439 -0.51433 -0.48196 -0.48186 -0.05040 -0.05031 -0.02308 -0.02295
-0.01191 -0.01188 0.00208 0.00212 0.02334 0.02351 0.03462 0.03467
0.05123 0.05135 0.08131 0.08137 0.09032 0.09037 0.09396 0.09402
0.10884 0.10888 0.13565 0.13577 0.14800 0.14808 0.15056 0.15063
0.21303 0.21311 0.23676 0.23682 0.40522 0.40529 0.60067 0.60078
0.62243 0.62250 0.71860 0.71874
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 0.99999 0.99999 0.99880 0.99877 0.99741 0.99735
0.00098 0.00096 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.48531320574058E+01
hartree : 5.30964734298578E+01
xc : -3.17538778211050E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
local_psp : -1.47317262012080E+02
spherical_terms : -7.21900088404857E+01
internal : -3.69986647329663E+02
'-kT*entropy' : -2.64287865144500E-04
total_energy : -3.69986911617528E+02
total_energy_eV : -1.00678558752005E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.09550033556074E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
xc_dc : -4.31676468497580E+01
spherical_terms : -6.98860205613681E+01
internal : -3.70683774909990E+02
'-kT*entropy' : -2.64287865144500E-04
total_energy_dc : -3.70684039197855E+02
total_energy_dc_eV : -1.00868256813881E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.78501354E-02 sigma(3 2)= -1.39266664E-04
sigma(2 2)= 2.78487740E-02 sigma(3 1)= -1.38414426E-04
sigma(3 3)= 2.76032710E-02 sigma(2 1)= 1.51799640E-04
-Cartesian components of stress tensor (GPa) [Pressure= -8.1694E+02 GPa]
- sigma(1 1)= 8.19379135E+02 sigma(3 2)= -4.09736604E+00
- sigma(2 2)= 8.19339081E+02 sigma(3 1)= -4.07229232E+00
- sigma(3 3)= 8.12116134E+02 sigma(2 1)= 4.46609885E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
amu 5.86900000E+01 1.59994000E+01
diemix 1.00000000E-01
diemixmag 2.00000000E-01
ecut 8.00000000E+00 Hartree
etotal -3.7068403920E+02
fcart 8.5075360141E-03 8.3834886115E-03 -8.4178532709E-03
-5.4130192005E-03 -5.3531769981E-03 5.3068492837E-03
-9.8301937408E-04 -1.0690607701E-03 8.0499470067E-04
-2.1114974394E-03 -1.9612508434E-03 2.3060092865E-03
- fftalg 512
ixc 7
jpawu 3.30743929E-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 60
nbdbuf 8
ngfft 16 16 30
ngfftdg 16 16 32
nkpt 8
nline 3
nspden 4
nspinor 2
nstep 8
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
0.999987 0.999986 0.998802 0.998772 0.997406 0.997349
0.000983 0.000958 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999767 0.999755 0.998368 0.998277
0.000012 0.000012 0.000005 0.000005 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999772 0.999762 0.998409 0.998330
0.000012 0.000012 0.000005 0.000005 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999884 0.999881 0.999732 0.999724
0.006901 0.006640 0.000344 0.000339 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999886 0.999884 0.999736 0.999731
0.006829 0.006576 0.000340 0.000340 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999766 0.999760 0.998335 0.998278
0.000013 0.000012 0.000005 0.000005 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999772 0.999763 0.998399 0.998335
0.000012 0.000012 0.000005 0.000005 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999987 0.999986 0.998783 0.998761 0.997265 0.997245
0.001002 0.000975 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
pawcpxocc 2
pawecutdg 1.00000000E+01 Hartree
pawspnorb 1
prtwf 0
prt_lorbmag 1
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
spinat 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten 2.7850135418E-02 2.7848774004E-02 2.7603270979E-02
-1.3926666444E-04 -1.3841442588E-04 1.5179964007E-04
toldfe 1.00000000E-06 Hartree
tsmear 1.50000000E-02 Hartree
typat 1 1 2 2
upawu 1.46997302E-01 0.00000000E+00 Hartree
usepawu 1
useylm 1
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
znucl 28.00000 8.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- 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= 14.0 wall= 14.1
================================================================================
Calculation completed.
.Delivered 4 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 14.0 wall= 14.1
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