scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v9/Refs/t78.abo

6702 lines
670 KiB
Plaintext
Raw Permalink Blame History

.Version 10.1.4.5 of ABINIT, released Sep 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 : Fri 13 Sep 2024.
- ( at 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t78/t78.abi
- output file -> t78.abo
- root for input files -> t78i
- root for output files -> t78o
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
DATASET 1 : magnetic group, Shubnikov type III
Fedorov space group R3 2 (#155); Bravais hR (rhombohedral)
Magnetic point group 32' (# 30)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 201 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 11.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : magnetic group, Shubnikov type III
Fedorov space group R3 2 (#155); Bravais hR (rhombohedral)
Magnetic point group 32' (# 30)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 201 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 11.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 3 : magnetic group, Shubnikov type III
Fedorov space group R3 2 (#155); Bravais hR (rhombohedral)
Magnetic point group 32' (# 30)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 201 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 11.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 4 : magnetic group, Shubnikov type III
Fedorov space group R3 2 (#155); Bravais hR (rhombohedral)
Magnetic point group 32' (# 30)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 201 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 11.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 5 : magnetic group, Shubnikov type III
Fedorov space group R3 2 (#155); Bravais hR (rhombohedral)
Magnetic point group 32' (# 30)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 201 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 11.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 6 : magnetic group, Shubnikov type III
Fedorov space group R3 2 (#155); Bravais hR (rhombohedral)
Magnetic point group 32' (# 30)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 201 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 11.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 7 : magnetic group, Shubnikov type III
Fedorov space group R3 2 (#155); Bravais hR (rhombohedral)
Magnetic point group 32' (# 30)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 201 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 11.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 8 : magnetic group, Shubnikov type III
Fedorov space group R3 2 (#155); Bravais hR (rhombohedral)
Magnetic point group 32' (# 30)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 201 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 11.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.076 Mbytes ; DEN or POT disk file : 0.107 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 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
amu 5.58470000E+01
chksymbreak 0
ecut 1.40000000E+01 Hartree
- fftalg 512
istwfk 1
ixc 7
jdtset 1 2 3 4 5 6 7 8
jpawu 3.67493254E-02 Hartree
kptopt 3
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 4.69385769E+00
lpawu 2
P mkmem 1
natom 1
nband 24
ndtset 8
ngfft 16 16 16
ngfftdg 24 24 24
nkpt 1
nline 12
nspden 4
nspinor 2
nstep1 21
nstep2 21
nstep3 31
nstep4 31
nstep5 33
nstep6 33
nstep7 31
nstep8 31
nsym 6
ntypat 1
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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
optdcmagpawu1 1
optdcmagpawu2 1
optdcmagpawu3 1
optdcmagpawu4 1
optdcmagpawu5 3
optdcmagpawu6 3
optdcmagpawu7 3
optdcmagpawu8 3
pawcpxocc 2
pawecutdg 3.00000000E+01 Hartree
pawprtvol -3
pawspnorb 1
prtvol 3
ptgroupma 30
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
spgroup 155
spinat 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00
symafm 1 -1 1 -1 1 -1
symrel 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0
tolvrs 1.00000000E-15
tsmear 5.06690467E-03 Hartree
typat 1
upawu 2.20495952E-01 Hartree
usepawu1 1
usepawu2 -1
usepawu3 4
usepawu4 -4
usepawu5 1
usepawu6 -1
usepawu7 4
usepawu8 -4
useylm 1
znucl 26.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.lda2.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.lda2.paw
- Paw atomic data for element Fe - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
- 26.00000 16.00000 20120514 znucl, zion, pspdat
7 7 2 0 1061 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.01261267
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1061 , AA= 0.31899E-03 BB= 0.82938E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1121 , AA= 0.31899E-03 BB= 0.82938E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1249 , AA= 0.31899E-03 BB= 0.82938E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
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
Radial grid used for pseudo valence density is grid 3
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.81326310E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL
Magnetic DC : option_interaction = 1
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 21, nline: 12, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -124.00500549301 -1.240E+02 3.936E+00 1.696E+01
ETOT 2 -124.85582168551 -8.508E-01 2.027E-04 8.313E+00
ETOT 3 -124.92648740123 -7.067E-02 1.997E-02 1.390E+00
ETOT 4 -124.92686069522 -3.733E-04 1.761E-03 1.382E-01
ETOT 5 -124.92845465718 -1.594E-03 5.148E-04 4.230E-02
ETOT 6 -124.92891220685 -4.575E-04 1.569E-04 6.548E-03
ETOT 7 -124.92919715895 -2.850E-04 1.841E-04 1.103E-03
ETOT 8 -124.92929836133 -1.012E-04 2.215E-04 1.919E-04
ETOT 9 -124.92931489002 -1.653E-05 6.876E-05 4.020E-05
ETOT 10 -124.92931720598 -2.316E-06 8.168E-07 1.464E-05
ETOT 11 -124.92931812947 -9.235E-07 6.867E-06 2.358E-06
ETOT 12 -124.92931823759 -1.081E-07 3.318E-07 4.597E-07
ETOT 13 -124.92931827645 -3.885E-08 2.241E-07 3.006E-08
ETOT 14 -124.92931827854 -2.095E-09 1.985E-09 7.589E-09
ETOT 15 -124.92931827889 -3.500E-10 3.361E-10 8.682E-10
ETOT 16 -124.92931827891 -1.943E-11 2.839E-11 1.984E-10
ETOT 17 -124.92931827892 -5.329E-12 1.431E-11 2.813E-11
ETOT 18 -124.92931827891 5.173E-12 4.269E-12 5.384E-12
ETOT 19 -124.92931827891 -2.117E-12 4.766E-12 8.095E-13
ETOT 20 -124.92931827891 0.000E+00 4.371E-12 1.476E-13
ETOT 21 -124.92931827892 -1.137E-13 4.414E-12 2.282E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.29022946E-04 sigma(3 2)= -8.91866169E-04
sigma(2 2)= -2.29022946E-04 sigma(3 1)= -8.91866169E-04
sigma(3 3)= -2.29022946E-04 sigma(2 1)= -8.91866169E-04
scprqt: WARNING -
nstep= 21 was not enough SCF cycles to converge;
density residual= 2.282E-14 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: -1.137E-13, res2: 2.282E-14, residm: 4.414E-12, diffor: null, }
etotal : -1.24929318E+02
entropy : 0.00000000E+00
fermie : 4.07664885E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.29022946E-04, -8.91866169E-04, -8.91866169E-04, ]
- [ -8.91866169E-04, -2.29022946E-04, -8.91866169E-04, ]
- [ -8.91866169E-04, -8.91866169E-04, -2.29022946E-04, ]
pressure_GPa: 6.7381E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.01261 14.187906 2.184497 2.184497 2.184497
---------------------------------------------------------------------
Total magnetization (spheres) 2.184497 2.184497 2.184497
Total magnetization (exact) 2.308956 2.308956 2.308956
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.781877583264064
Compensation charge over fine fft grid = 9.781866464506463
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.06071 0.24227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00700 -0.00697 -0.00000 -0.00697 0.00000 0.00629 0.00627 0.00000 0.00627 0.00000
0.24227 0.07134 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00099 0.00099 0.00000 0.00099 0.00000 -0.00074 -0.00074 0.00000 -0.00074 0.00000
0.00000 0.00000 -1.58271 -0.00669 -0.00672 0.07086 0.00076 0.00076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00669 -1.58271 -0.00669 0.00076 0.07086 0.00076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00672 -0.00669 -1.58271 0.00076 0.00076 0.07086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07086 0.00076 0.00076 0.02125 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00076 0.07086 0.00076 -0.00007 0.02125 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00076 0.00076 0.07086 -0.00007 -0.00007 0.02125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00700 0.00099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16749 -0.00573 0.00696 -0.00573 0.00000 -0.29710 0.00461 -0.00376 0.00461 0.00000
-0.00697 0.00099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00573 -0.16747 -0.00323 -0.00564 0.00539 0.00461 -0.29710 0.00179 0.00458 -0.00303
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00696 -0.00323 -0.17172 -0.00323 0.00000 -0.00376 0.00179 -0.29286 0.00179 0.00000
-0.00697 0.00099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00573 -0.00564 -0.00323 -0.16747 -0.00539 0.00461 0.00458 0.00179 -0.29710 0.00303
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00539 0.00000 -0.00539 -0.17167 0.00000 -0.00303 0.00000 0.00303 -0.29288
0.00629 -0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.29710 0.00461 -0.00376 0.00461 0.00000 0.72666 -0.00392 0.00526 -0.00392 0.00000
0.00627 -0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00461 -0.29710 0.00179 0.00458 -0.00303 -0.00392 0.72667 -0.00243 -0.00384 0.00405
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00376 0.00179 -0.29286 0.00179 0.00000 0.00526 -0.00243 0.72358 -0.00243 0.00000
0.00627 -0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00461 0.00458 0.00179 -0.29710 0.00303 -0.00392 -0.00384 -0.00243 0.72667 -0.00405
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00303 0.00000 0.00303 -0.29288 0.00000 0.00405 0.00000 -0.00405 0.72362
max. value= 7.27E-01, min. value= -2.06E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.01850 0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00273 -0.00000 -0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00833 -0.00000 -0.00833 -0.00260 -0.00000 -0.00285 -0.00000 0.00285 0.00234
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00833 -0.00000 -0.00058 0.00649 -0.00054 0.00285 -0.00000 0.00020 -0.00150 0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 -0.00000 -0.00058 0.00004 -0.00000 -0.00020 -0.00000 0.00020 -0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00833 -0.00649 0.00058 -0.00000 -0.00054 -0.00285 0.00150 -0.00020 -0.00000 0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00260 0.00054 -0.00004 0.00054 -0.00000 -0.00234 -0.00019 0.00001 -0.00019 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00285 0.00000 0.00285 0.00234 -0.00000 0.00672 -0.00000 -0.00672 -0.00279
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00285 0.00000 0.00020 -0.00150 0.00019 -0.00672 -0.00000 -0.00046 0.00489 -0.00044
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00020 -0.00001 0.00000 0.00046 -0.00000 -0.00046 0.00003
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00285 0.00150 -0.00020 0.00000 0.00019 0.00672 -0.00489 0.00046 -0.00000 -0.00044
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00234 -0.00019 0.00001 -0.00019 0.00000 0.00279 0.00044 -0.00003 0.00044 -0.00000
max. value= 1.85E-02, min. value= -8.33E-03
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.00891 0.22949 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00454 -0.00457 0.00000 -0.00457 0.00000 0.00410 0.00413 -0.00000 0.00413 0.00000
0.22949 0.07272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 0.00066 -0.00000 0.00066 0.00000 -0.00048 -0.00047 -0.00000 -0.00047 0.00000
0.00000 0.00000 -1.51454 -0.00445 -0.00442 0.06210 0.00051 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00445 -1.51454 -0.00445 0.00051 0.06210 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00442 -0.00445 -1.51454 0.00051 0.00051 0.06210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06210 0.00051 0.00051 0.02205 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00051 0.06210 0.00051 -0.00005 0.02205 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00051 0.00051 0.06210 -0.00005 -0.00005 0.02205 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00454 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00284 0.01511 0.01000 0.01511 0.00000 -0.38370 -0.00414 -0.00496 -0.00414 0.00000
-0.00457 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01511 0.00282 -0.00525 0.01502 0.00930 -0.00414 -0.38369 0.00257 -0.00411 -0.00453
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01000 -0.00525 0.04690 -0.00525 0.00000 -0.00496 0.00257 -0.40008 0.00257 0.00000
-0.00457 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01511 0.01502 -0.00525 0.00282 -0.00930 -0.00414 -0.00411 0.00257 -0.38369 0.00453
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00930 0.00000 -0.00930 0.04685 0.00000 -0.00453 0.00000 0.00453 -0.40006
0.00410 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38370 -0.00414 -0.00496 -0.00414 0.00000 0.86103 0.01237 0.00761 0.01237 0.00000
0.00413 -0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00414 -0.38369 0.00257 -0.00411 -0.00453 0.01237 0.86101 -0.00400 0.01230 0.00710
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00496 0.00257 -0.40008 0.00257 0.00000 0.00761 -0.00400 0.89592 -0.00400 0.00000
0.00413 -0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00414 -0.00411 0.00257 -0.38369 0.00453 0.01237 0.01230 -0.00400 0.86101 -0.00710
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00453 0.00000 0.00453 -0.40006 0.00000 0.00710 0.00000 -0.00710 0.89588
max. value= 8.96E-01, min. value= -2.01E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00273 -0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.02982 -0.00000 -0.02982 0.00420 -0.00000 -0.01022 -0.00000 0.01022 -0.00289
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02982 -0.00000 -0.00081 0.03166 -0.00026 0.01022 -0.00000 0.00028 -0.01157 0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00081 -0.00000 -0.00081 0.00017 -0.00000 -0.00028 -0.00000 0.00028 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02982 -0.03166 0.00081 -0.00000 -0.00026 -0.01022 0.01157 -0.00028 -0.00000 0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00420 0.00026 -0.00017 0.00026 -0.00000 0.00289 -0.00009 0.00006 -0.00009 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01022 0.00000 0.01022 -0.00289 -0.00000 0.02406 -0.00000 -0.02406 0.00408
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01022 0.00000 0.00028 -0.01157 0.00009 -0.02406 -0.00000 -0.00066 0.02589 -0.00021
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00000 0.00028 -0.00006 0.00000 0.00066 -0.00000 -0.00066 0.00013
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01022 0.01157 -0.00028 0.00000 0.00009 0.02406 -0.02589 0.00066 -0.00000 -0.00021
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00289 -0.00009 0.00006 -0.00009 0.00000 -0.00408 0.00021 -0.00013 0.00021 -0.00000
max. value= 2.98E-02, min. value= -3.17E-02
Atom # 1 - Component up-dwn
=== REAL PART:
-0.02590 0.00639 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00120 -0.00123 0.00000 -0.00120 -0.00000 0.00107 0.00109 -0.00000 0.00107 0.00000
0.00639 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00017 -0.00000 0.00016 0.00000 -0.00014 -0.00013 -0.00000 -0.00014 0.00000
0.00000 0.00000 -0.03408 -0.00115 -0.00112 0.00438 0.00013 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00115 -0.03408 0.01739 0.00013 0.00438 -0.00261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00112 -0.01962 -0.03409 0.00012 0.00286 0.00438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00438 0.00013 0.00012 -0.00040 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00013 0.00438 -0.00261 -0.00001 -0.00040 0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00012 0.00286 0.00438 -0.00001 -0.00042 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00120 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08515 -0.02301 -0.00238 0.00042 -0.00014 0.04329 0.00941 0.00091 0.00066 0.00005
-0.00123 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00216 -0.08516 0.00069 -0.02117 -0.00114 -0.00066 0.04330 -0.00028 0.00806 0.00046
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00201 0.00082 -0.10927 0.00413 -0.00004 0.00078 -0.00032 0.05360 -0.00272 0.00001
-0.00120 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02107 0.00033 -0.00176 -0.08515 0.00355 0.00803 0.00069 0.00181 0.04329 -0.00202
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00149 0.00009 0.00015 -0.10930 0.00003 0.00058 -0.00003 0.00059 0.05360
0.00107 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.04329 0.00941 0.00091 0.00066 0.00005 -0.06717 -0.01865 -0.00186 0.00060 -0.00011
0.00109 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00066 0.04330 -0.00028 0.00806 0.00046 0.00235 -0.06718 0.00054 -0.01682 -0.00088
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00078 -0.00032 0.05360 -0.00272 0.00001 -0.00156 0.00064 -0.08614 0.00390 -0.00004
0.00107 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00803 0.00069 0.00181 0.04329 -0.00202 -0.01674 0.00052 -0.00205 -0.06717 0.00316
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00058 -0.00003 0.00059 0.05360 -0.00006 -0.00116 0.00007 -0.00028 -0.08616
max. value= 5.36E-02, min. value= -1.09E-01
=== IMAGINARY PART:
0.02590 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 0.00120 -0.00000 0.00123 -0.00000 -0.00107 -0.00107 0.00000 -0.00109 0.00000
-0.00639 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 -0.00016 0.00000 -0.00017 0.00000 0.00014 0.00014 0.00000 0.00013 0.00000
0.00000 0.00000 0.03409 0.01962 0.00112 -0.00438 -0.00286 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01739 0.03408 0.00115 0.00261 -0.00438 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00112 0.00115 0.03408 -0.00012 -0.00013 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00438 -0.00286 -0.00012 0.00040 0.00042 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 0.00261 -0.00438 -0.00013 -0.00039 0.00040 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 -0.00012 -0.00013 -0.00438 0.00001 0.00001 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00120 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08515 -0.00042 0.00238 0.02301 -0.00014 -0.04329 -0.00066 -0.00091 -0.00941 0.00005
0.00120 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02107 0.08515 0.00176 -0.00033 0.00355 -0.00803 -0.04329 -0.00181 -0.00069 -0.00202
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00201 -0.00413 0.10927 -0.00082 -0.00004 -0.00078 0.00272 -0.05360 0.00032 0.00001
0.00123 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00216 0.02117 -0.00069 0.08516 -0.00114 0.00066 -0.00806 0.00028 -0.04330 0.00046
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00015 0.00009 -0.00149 0.10930 0.00003 0.00059 -0.00003 0.00058 -0.05360
-0.00107 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04329 -0.00066 -0.00091 -0.00941 0.00005 0.06717 -0.00060 0.00186 0.01865 -0.00011
-0.00107 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00803 -0.04329 -0.00181 -0.00069 -0.00202 0.01674 0.06717 0.00205 -0.00052 0.00316
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 0.00272 -0.05360 0.00032 0.00001 0.00156 -0.00390 0.08614 -0.00064 -0.00004
-0.00109 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00806 0.00028 -0.04330 0.00046 -0.00235 0.01682 -0.00054 0.06718 -0.00088
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00059 -0.00003 0.00058 -0.05360 -0.00006 -0.00028 0.00007 -0.00116 0.08616
max. value= 1.09E-01, min. value= -5.36E-02
Atom # 1 - Component dwn-up
=== REAL PART:
-0.02590 0.00639 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00120 -0.00123 0.00000 -0.00120 -0.00000 0.00107 0.00109 -0.00000 0.00107 0.00000
0.00639 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00017 -0.00000 0.00016 0.00000 -0.00014 -0.00013 -0.00000 -0.00014 0.00000
0.00000 0.00000 -0.03408 -0.00115 -0.00112 0.00438 0.00013 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00115 -0.03408 -0.01962 0.00013 0.00438 0.00286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00112 0.01739 -0.03409 0.00012 -0.00261 0.00438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00438 0.00013 0.00012 -0.00040 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00013 0.00438 0.00286 -0.00001 -0.00040 -0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00012 -0.00261 0.00438 -0.00001 0.00039 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00120 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08515 0.00216 -0.00201 -0.02107 -0.00007 0.04329 -0.00066 0.00078 0.00803 0.00003
-0.00123 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02301 -0.08516 0.00082 0.00033 -0.00149 0.00941 0.04330 -0.00032 0.00069 0.00058
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00238 0.00069 -0.10927 -0.00176 0.00009 0.00091 -0.00028 0.05360 0.00181 -0.00003
-0.00120 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 -0.02117 0.00413 -0.08515 0.00015 0.00066 0.00806 -0.00272 0.04329 0.00059
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00114 -0.00004 0.00355 -0.10930 0.00005 0.00046 0.00001 -0.00202 0.05360
0.00107 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.04329 -0.00066 0.00078 0.00803 0.00003 -0.06717 0.00235 -0.00156 -0.01674 -0.00006
0.00109 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00941 0.04330 -0.00032 0.00069 0.00058 -0.01865 -0.06718 0.00064 0.00052 -0.00116
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00091 -0.00028 0.05360 0.00181 -0.00003 -0.00186 0.00054 -0.08614 -0.00205 0.00007
0.00107 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 0.00806 -0.00272 0.04329 0.00059 0.00060 -0.01682 0.00390 -0.06717 -0.00028
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00046 0.00001 -0.00202 0.05360 -0.00011 -0.00088 -0.00004 0.00316 -0.08616
max. value= 5.36E-02, min. value= -1.09E-01
=== IMAGINARY PART:
-0.02590 0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 -0.00120 0.00000 -0.00123 0.00000 0.00107 0.00107 -0.00000 0.00109 -0.00000
0.00639 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 0.00016 -0.00000 0.00017 -0.00000 -0.00014 -0.00014 -0.00000 -0.00013 -0.00000
0.00000 0.00000 -0.03409 0.01739 -0.00112 0.00438 -0.00261 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01962 -0.03408 -0.00115 0.00286 0.00438 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00112 -0.00115 -0.03408 0.00012 0.00013 0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00438 -0.00261 0.00012 -0.00040 0.00039 -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 0.00286 0.00438 0.00013 -0.00042 -0.00040 -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 0.00012 0.00013 0.00438 -0.00001 -0.00001 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00120 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08515 -0.02107 -0.00201 0.00216 0.00007 0.04329 0.00803 0.00078 -0.00066 -0.00003
-0.00120 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 -0.08515 0.00413 -0.02117 -0.00015 0.00066 0.04329 -0.00272 0.00806 -0.00059
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00238 -0.00176 -0.10927 0.00069 -0.00009 0.00091 0.00181 0.05360 -0.00028 0.00003
-0.00123 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02301 0.00033 0.00082 -0.08516 0.00149 0.00941 0.00069 -0.00032 0.04330 -0.00058
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00355 0.00004 0.00114 -0.10930 -0.00005 0.00202 -0.00001 -0.00046 0.05360
0.00107 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.04329 0.00803 0.00078 -0.00066 -0.00003 -0.06717 -0.01674 -0.00156 0.00235 0.00006
0.00107 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 0.04329 -0.00272 0.00806 -0.00059 0.00060 -0.06717 0.00390 -0.01682 0.00028
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00091 0.00181 0.05360 -0.00028 0.00003 -0.00186 -0.00205 -0.08614 0.00054 -0.00007
0.00109 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00941 0.00069 -0.00032 0.04330 -0.00058 -0.01865 0.00052 0.00064 -0.06718 0.00116
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00202 -0.00001 -0.00046 0.05360 0.00011 -0.00316 0.00004 0.00088 -0.08616
max. value= 5.36E-02, min. value= -1.09E-01
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
1.99615 -0.04390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00134 0.00134 -0.00000 0.00134 -0.00000 -0.00169 -0.00169 -0.00000 -0.00169 -0.00000
-0.04390 3.58120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00456 0.00456 -0.00000 0.00456 0.00000 0.00775 0.00775 0.00000 0.00775 0.00000
0.00000 0.00000 2.00049 -0.00014 -0.00014 -0.09124 -0.00221 -0.00221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00014 2.00049 -0.00014 -0.00221 -0.09124 -0.00221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00014 -0.00014 2.00049 -0.00221 -0.00221 -0.09124 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.09124 -0.00221 -0.00221 0.00662 0.00023 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00221 -0.09124 -0.00221 0.00023 0.00662 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00221 -0.00221 -0.09124 0.00023 0.00023 0.00662 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00134 0.00456 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.43206 -0.17802 -0.02511 -0.17802 0.00000 0.00978 -0.00885 0.00100 -0.00885 0.00000
0.00134 0.00456 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17802 1.43206 0.01255 -0.17802 -0.02174 -0.00885 0.00978 -0.00050 -0.00885 0.00087
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02511 0.01255 1.06532 0.01255 0.00000 0.00020 -0.00010 -0.07427 -0.00010 0.00000
0.00134 0.00456 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17802 -0.17802 0.01255 1.43206 0.02174 -0.00885 -0.00885 -0.00050 0.00978 -0.00087
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02174 0.00000 0.02174 1.06532 0.00000 0.00017 0.00000 -0.00017 -0.07427
-0.00169 0.00775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00978 -0.00885 0.00020 -0.00885 0.00000 0.00060 -0.00024 -0.00006 -0.00024 -0.00000
-0.00169 0.00775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00885 0.00978 -0.00010 -0.00885 0.00017 -0.00024 0.00060 0.00003 -0.00024 -0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 -0.00050 -0.07427 -0.00050 0.00000 -0.00006 0.00003 0.00519 0.00003 0.00000
-0.00169 0.00775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00885 -0.00885 -0.00010 0.00978 -0.00017 -0.00024 -0.00024 0.00003 0.00060 0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00087 0.00000 -0.00087 -0.07427 -0.00000 -0.00005 0.00000 0.00005 0.00519
max. value= 3.58E+00, min. value= -1.78E-01
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00027 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00027 -0.00000 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00027 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00027 -0.00027 -0.00000 0.00094 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00027 0.00000 0.00027 -0.00094 -0.00000 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00027 -0.00027 0.00000 0.00094 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.30849 0.00000 -0.30849 -0.02448 0.00000 0.01263 -0.00000 -0.01263 0.00136
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30849 -0.00000 0.02120 0.30849 0.01224 -0.01263 0.00000 -0.00117 0.01263 -0.00068
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.02120 -0.00000 0.02120 0.00168 0.00000 0.00003 0.00000 -0.00003 -0.00005
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30849 -0.30849 -0.02120 -0.00000 0.01224 0.01263 -0.01263 0.00117 0.00000 -0.00068
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02448 -0.01224 -0.00168 -0.01224 0.00000 -0.00003 0.00002 0.00005 0.00002 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01263 -0.00000 -0.01263 0.00003 -0.00000 0.00048 0.00000 -0.00048 -0.00005
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01263 -0.00000 -0.00003 0.01263 -0.00002 -0.00048 -0.00000 0.00004 0.00048 0.00002
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00117 -0.00000 -0.00117 -0.00005 -0.00000 -0.00004 0.00000 0.00004 0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01263 -0.01263 0.00003 -0.00000 -0.00002 0.00048 -0.00048 -0.00004 -0.00000 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00136 0.00068 0.00005 0.00068 0.00000 0.00005 -0.00002 -0.00000 -0.00002 -0.00000
max. value= 3.08E-01, min. value= -3.08E-01
Atom # 1 - Component magn (x)
=== REAL PART:
-0.00076 -0.00361 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00088 -0.00085 0.00000 -0.00088 -0.00000 -0.00035 -0.00035 -0.00000 -0.00035 0.00000
-0.00361 0.06237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 0.00065 0.00001 0.00048 -0.00002 0.00242 0.00247 -0.00000 0.00242 0.00001
0.00000 0.00000 -0.00176 -0.00000 -0.00001 -0.02345 -0.00014 0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00176 -0.00001 -0.00014 -0.02345 0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00001 -0.00001 -0.00176 -0.00082 -0.00082 -0.02344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.02345 -0.00014 -0.00082 0.00216 0.00006 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00014 -0.02345 -0.00082 0.00006 0.00216 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00040 0.00040 -0.02344 0.00009 0.00009 0.00220 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00088 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41556 0.10295 0.01700 0.10216 0.00139 -0.01053 0.00331 0.00000 0.00294 -0.00013
-0.00085 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10295 0.41569 -0.00452 0.10295 0.00782 0.00273 -0.01058 0.00014 0.00273 -0.00024
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01700 -0.00452 0.61282 -0.00970 -0.00026 0.00134 -0.00053 -0.04284 -0.00136 -0.00002
-0.00088 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10216 0.10295 -0.00970 0.41556 -0.01403 0.00294 0.00331 0.00011 -0.01053 -0.00007
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00139 0.00782 -0.00026 -0.01403 0.61311 0.00080 0.00092 -0.00002 -0.00076 -0.04281
-0.00035 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01053 0.00273 0.00134 0.00294 0.00080 -0.00029 0.00018 -0.00006 0.00018 -0.00004
-0.00035 0.00247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00331 -0.01058 -0.00053 0.00331 0.00092 0.00018 -0.00030 0.00003 0.00018 -0.00006
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.04284 0.00011 -0.00002 -0.00006 0.00003 0.00299 0.00006 0.00000
-0.00035 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00294 0.00273 -0.00136 -0.01053 -0.00076 0.00018 0.00018 0.00006 -0.00029 0.00003
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00024 -0.00002 -0.00007 -0.04281 -0.00004 -0.00006 0.00000 0.00003 0.00299
max. value= 6.13E-01, min. value= -4.28E-02
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00003 -0.00003 -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 0.00004 -0.00000 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001
0.00000 0.00000 0.00000 -0.00339 -0.00000 -0.00011 -0.04005 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00339 -0.00000 0.00000 0.04005 0.00011 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00006 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 0.00011 -0.04005 0.00006 0.00000 0.00444 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.04005 -0.00011 -0.00006 -0.00444 -0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00004 0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17447 0.00319 0.18474 0.01956 0.00003 -0.00695 0.00019 0.00636 -0.00077
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17447 -0.00000 -0.00421 -0.17447 -0.00243 0.00692 -0.00000 -0.00165 -0.00692 -0.00095
0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00319 0.00421 0.00000 -0.01853 -0.00107 -0.00015 0.00185 -0.00002 -0.00065 0.00004
0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18474 0.17447 0.01853 -0.00000 -0.00702 -0.00636 0.00695 -0.00057 -0.00003 0.00055
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01956 0.00243 0.00107 0.00702 -0.00000 -0.00067 0.00107 -0.00001 0.00021 0.00002
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00692 0.00015 0.00636 0.00067 0.00000 -0.00027 0.00001 0.00028 -0.00003
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00695 0.00000 -0.00185 -0.00695 -0.00107 0.00027 -0.00000 0.00009 -0.00027 0.00005
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00165 0.00002 0.00057 0.00001 -0.00001 -0.00009 -0.00000 0.00002 -0.00000
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00636 0.00692 0.00065 0.00003 -0.00021 -0.00028 0.00027 -0.00002 -0.00000 0.00002
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00077 0.00095 -0.00004 -0.00055 -0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00000
max. value= 1.74E-01, min. value= -1.85E-01
Atom # 1 - Component magn (y)
=== REAL PART:
-0.00076 -0.00361 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00088 -0.00088 0.00000 -0.00085 0.00000 -0.00035 -0.00035 -0.00000 -0.00035 -0.00000
-0.00361 0.06237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 0.00048 0.00001 0.00065 0.00002 0.00242 0.00242 -0.00000 0.00247 -0.00001
0.00000 0.00000 -0.00176 -0.00001 -0.00001 -0.02344 -0.00082 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00001 -0.00176 -0.00000 0.00040 -0.02345 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00001 -0.00000 -0.00176 0.00040 -0.00014 -0.02345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.02344 0.00040 0.00040 0.00220 0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00082 -0.02345 -0.00014 0.00009 0.00216 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 -0.00082 -0.00014 -0.02345 0.00009 0.00006 0.00216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00088 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41556 0.10216 0.01700 0.10295 -0.00139 -0.01053 0.00294 0.00000 0.00331 0.00013
-0.00088 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10216 0.41556 -0.00970 0.10295 0.01403 0.00294 -0.01053 0.00011 0.00331 0.00007
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01700 -0.00970 0.61282 -0.00452 0.00026 0.00134 -0.00136 -0.04284 -0.00053 0.00002
-0.00085 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10295 0.10295 -0.00452 0.41569 -0.00782 0.00273 0.00273 0.00014 -0.01058 0.00024
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00139 0.01403 0.00026 -0.00782 0.61311 -0.00080 0.00076 0.00002 -0.00092 -0.04281
-0.00035 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01053 0.00294 0.00134 0.00273 -0.00080 -0.00029 0.00018 -0.00006 0.00018 0.00004
-0.00035 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00294 -0.01053 -0.00136 0.00273 0.00076 0.00018 -0.00029 0.00006 0.00018 -0.00003
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.04284 0.00014 0.00002 -0.00006 0.00006 0.00299 0.00003 -0.00000
-0.00035 0.00247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00331 0.00331 -0.00053 -0.01058 -0.00092 0.00018 0.00018 0.00003 -0.00030 0.00006
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00007 0.00002 0.00024 -0.04281 0.00004 -0.00003 -0.00000 0.00006 0.00299
max. value= 6.13E-01, min. value= -4.28E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00003 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 -0.00004 0.00004 0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00006 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 -0.00339 -0.00005 -0.00011 -0.04005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00339 -0.00000 0.00005 0.04005 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00005 -0.00005 -0.00000 -0.00004 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00006 0.00011 -0.04005 0.00004 0.00000 0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00006 0.04005 -0.00011 -0.00004 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.18474 -0.00319 0.17447 0.01956 -0.00003 -0.00636 -0.00019 0.00695 -0.00077
-0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.18474 0.00000 -0.01853 -0.17447 -0.00702 0.00636 0.00003 0.00057 -0.00695 0.00055
-0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00319 0.01853 -0.00000 -0.00421 -0.00107 0.00015 0.00065 0.00002 -0.00185 0.00004
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17447 0.17447 0.00421 -0.00000 -0.00243 -0.00692 0.00692 0.00165 0.00000 -0.00095
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01956 0.00702 0.00107 0.00243 0.00000 -0.00067 0.00021 -0.00001 0.00107 -0.00002
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00636 -0.00015 0.00692 0.00067 -0.00000 -0.00028 -0.00001 0.00027 -0.00003
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00636 -0.00003 -0.00065 -0.00692 -0.00021 0.00028 0.00000 0.00002 -0.00027 0.00002
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00057 -0.00002 -0.00165 0.00001 0.00001 -0.00002 0.00000 0.00009 -0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00695 0.00695 0.00185 -0.00000 -0.00107 -0.00027 0.00027 -0.00009 -0.00000 0.00005
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00077 -0.00055 -0.00004 0.00095 0.00002 0.00003 -0.00002 0.00000 -0.00005 -0.00000
max. value= 1.85E-01, min. value= -1.74E-01
Atom # 1 - Component magn (z)
=== REAL PART:
-0.00076 -0.00361 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 -0.00088 -0.00000 -0.00088 0.00000 -0.00035 -0.00035 0.00000 -0.00035 -0.00000
-0.00361 0.06237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00065 0.00048 -0.00003 0.00048 0.00000 0.00247 0.00242 0.00001 0.00242 -0.00000
0.00000 0.00000 -0.00176 -0.00001 -0.00000 -0.02345 0.00040 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00001 -0.00176 -0.00001 -0.00082 -0.02344 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00001 -0.00176 -0.00014 0.00040 -0.02345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.02345 -0.00082 -0.00014 0.00216 0.00009 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 0.00040 -0.02344 0.00040 0.00009 0.00220 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00014 -0.00082 -0.02345 0.00006 0.00009 0.00216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00085 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41569 0.10295 0.00903 0.10295 -0.00000 -0.01058 0.00273 -0.00028 0.00273 0.00000
-0.00088 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10295 0.41556 -0.00730 0.10216 0.01541 0.00331 -0.01053 -0.00012 0.00294 -0.00006
-0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00903 -0.00730 0.61326 -0.00730 0.00000 0.00107 0.00002 -0.04279 0.00002 0.00000
-0.00088 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10295 0.10216 -0.00730 0.41556 -0.01541 0.00331 0.00294 -0.00012 -0.01053 0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01541 0.00000 -0.01541 0.61267 -0.00000 0.00156 0.00000 -0.00156 -0.04285
-0.00035 0.00247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01058 0.00331 0.00107 0.00331 -0.00000 -0.00030 0.00018 -0.00007 0.00018 0.00000
-0.00035 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00273 -0.01053 0.00002 0.00294 0.00156 0.00018 -0.00029 -0.00000 0.00018 -0.00007
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00012 -0.04279 -0.00012 0.00000 -0.00007 -0.00000 0.00299 -0.00000 -0.00000
-0.00035 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00273 0.00294 0.00002 -0.01053 -0.00156 0.00018 0.00018 -0.00000 -0.00029 0.00007
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.04285 0.00000 -0.00007 -0.00000 0.00007 0.00299
max. value= 6.13E-01, min. value= -4.29E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00003 0.00004 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00000 0.00004 0.00005 0.00000 0.00001 -0.00000 -0.00001 -0.00001
0.00000 0.00000 -0.00000 0.00000 0.00339 0.00011 0.00005 0.04005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00006 -0.00000 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00339 -0.00000 0.00000 -0.04005 -0.00005 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00011 -0.00006 0.04005 -0.00000 -0.00004 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00005 0.00000 0.00005 0.00004 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.04005 0.00006 0.00011 0.00444 0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17447 0.00000 0.17447 0.00486 -0.00000 -0.00692 0.00000 0.00692 0.00190
0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17447 -0.00000 -0.01534 -0.18474 -0.01254 0.00695 -0.00003 0.00076 -0.00636 0.00022
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01534 0.00000 -0.01534 -0.00107 -0.00000 0.00050 0.00000 -0.00050 -0.00001
-0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17447 0.18474 0.01534 0.00000 -0.01254 -0.00695 0.00636 -0.00076 0.00003 0.00022
-0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00486 0.01254 0.00107 0.01254 0.00000 -0.00214 0.00046 -0.00005 0.00046 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00695 0.00000 0.00695 0.00214 -0.00000 -0.00027 -0.00000 0.00027 -0.00011
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00692 0.00003 -0.00050 -0.00636 -0.00046 0.00027 -0.00000 0.00003 -0.00028 0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00076 -0.00000 0.00076 0.00005 0.00000 -0.00003 -0.00000 0.00003 -0.00000
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00692 0.00636 0.00050 -0.00003 -0.00046 -0.00027 0.00028 -0.00003 0.00000 0.00001
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00190 -0.00022 0.00001 -0.00022 0.00000 0.00011 -0.00001 0.00000 -0.00001 0.00000
max. value= 1.85E-01, min. value= -1.74E-01
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.43206 -0.17802 -0.02511 -0.17802 0.00000 0.00978 -0.00885 0.00100 -0.00885 0.00000
-0.17802 1.43206 0.01255 -0.17802 -0.02174 -0.00885 0.00978 -0.00050 -0.00885 0.00087
-0.02511 0.01255 1.06532 0.01255 0.00000 0.00020 -0.00010 -0.07427 -0.00010 0.00000
-0.17802 -0.17802 0.01255 1.43206 0.02174 -0.00885 -0.00885 -0.00050 0.00978 -0.00087
0.00000 -0.02174 0.00000 0.02174 1.06532 0.00000 0.00017 0.00000 -0.00017 -0.07427
0.00978 -0.00885 0.00020 -0.00885 0.00000 0.00060 -0.00024 -0.00006 -0.00024 -0.00000
-0.00885 0.00978 -0.00010 -0.00885 0.00017 -0.00024 0.00060 0.00003 -0.00024 -0.00005
0.00100 -0.00050 -0.07427 -0.00050 0.00000 -0.00006 0.00003 0.00519 0.00003 0.00000
-0.00885 -0.00885 -0.00010 0.00978 -0.00017 -0.00024 -0.00024 0.00003 0.00060 0.00005
0.00000 0.00087 0.00000 -0.00087 -0.07427 -0.00000 -0.00005 0.00000 0.00005 0.00519
=== IMAGINARY PART:
-0.00000 0.30849 0.00000 -0.30849 -0.02448 0.00000 0.01263 -0.00000 -0.01263 0.00136
-0.30849 -0.00000 0.02120 0.30849 0.01224 -0.01263 0.00000 -0.00117 0.01263 -0.00068
-0.00000 -0.02120 -0.00000 0.02120 0.00168 0.00000 0.00003 0.00000 -0.00003 -0.00005
0.30849 -0.30849 -0.02120 -0.00000 0.01224 0.01263 -0.01263 0.00117 0.00000 -0.00068
0.02448 -0.01224 -0.00168 -0.01224 0.00000 -0.00003 0.00002 0.00005 0.00002 -0.00000
-0.00000 0.01263 -0.00000 -0.01263 0.00003 -0.00000 0.00048 0.00000 -0.00048 -0.00005
-0.01263 -0.00000 -0.00003 0.01263 -0.00002 -0.00048 -0.00000 0.00004 0.00048 0.00002
0.00000 0.00117 -0.00000 -0.00117 -0.00005 -0.00000 -0.00004 0.00000 0.00004 0.00000
0.01263 -0.01263 0.00003 -0.00000 -0.00002 0.00048 -0.00048 -0.00004 -0.00000 0.00002
-0.00136 0.00068 0.00005 0.00068 0.00000 0.00005 -0.00002 -0.00000 -0.00002 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.41556 0.10295 0.01700 0.10216 0.00139 -0.01053 0.00331 0.00000 0.00294 -0.00013
0.10295 0.41569 -0.00452 0.10295 0.00782 0.00273 -0.01058 0.00014 0.00273 -0.00024
0.01700 -0.00452 0.61282 -0.00970 -0.00026 0.00134 -0.00053 -0.04284 -0.00136 -0.00002
0.10216 0.10295 -0.00970 0.41556 -0.01403 0.00294 0.00331 0.00011 -0.01053 -0.00007
0.00139 0.00782 -0.00026 -0.01403 0.61311 0.00080 0.00092 -0.00002 -0.00076 -0.04281
-0.01053 0.00273 0.00134 0.00294 0.00080 -0.00029 0.00018 -0.00006 0.00018 -0.00004
0.00331 -0.01058 -0.00053 0.00331 0.00092 0.00018 -0.00030 0.00003 0.00018 -0.00006
0.00000 0.00014 -0.04284 0.00011 -0.00002 -0.00006 0.00003 0.00299 0.00006 0.00000
0.00294 0.00273 -0.00136 -0.01053 -0.00076 0.00018 0.00018 0.00006 -0.00029 0.00003
-0.00013 -0.00024 -0.00002 -0.00007 -0.04281 -0.00004 -0.00006 0.00000 0.00003 0.00299
=== IMAGINARY PART:
0.00000 -0.17447 0.00319 0.18474 0.01956 0.00003 -0.00695 0.00019 0.00636 -0.00077
0.17447 -0.00000 -0.00421 -0.17447 -0.00243 0.00692 -0.00000 -0.00165 -0.00692 -0.00095
-0.00319 0.00421 0.00000 -0.01853 -0.00107 -0.00015 0.00185 -0.00002 -0.00065 0.00004
-0.18474 0.17447 0.01853 -0.00000 -0.00702 -0.00636 0.00695 -0.00057 -0.00003 0.00055
-0.01956 0.00243 0.00107 0.00702 -0.00000 -0.00067 0.00107 -0.00001 0.00021 0.00002
-0.00003 -0.00692 0.00015 0.00636 0.00067 0.00000 -0.00027 0.00001 0.00028 -0.00003
0.00695 0.00000 -0.00185 -0.00695 -0.00107 0.00027 -0.00000 0.00009 -0.00027 0.00005
-0.00019 0.00165 0.00002 0.00057 0.00001 -0.00001 -0.00009 -0.00000 0.00002 -0.00000
-0.00636 0.00692 0.00065 0.00003 -0.00021 -0.00028 0.00027 -0.00002 -0.00000 0.00002
0.00077 0.00095 -0.00004 -0.00055 -0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.41556 0.10216 0.01700 0.10295 -0.00139 -0.01053 0.00294 0.00000 0.00331 0.00013
0.10216 0.41556 -0.00970 0.10295 0.01403 0.00294 -0.01053 0.00011 0.00331 0.00007
0.01700 -0.00970 0.61282 -0.00452 0.00026 0.00134 -0.00136 -0.04284 -0.00053 0.00002
0.10295 0.10295 -0.00452 0.41569 -0.00782 0.00273 0.00273 0.00014 -0.01058 0.00024
-0.00139 0.01403 0.00026 -0.00782 0.61311 -0.00080 0.00076 0.00002 -0.00092 -0.04281
-0.01053 0.00294 0.00134 0.00273 -0.00080 -0.00029 0.00018 -0.00006 0.00018 0.00004
0.00294 -0.01053 -0.00136 0.00273 0.00076 0.00018 -0.00029 0.00006 0.00018 -0.00003
0.00000 0.00011 -0.04284 0.00014 0.00002 -0.00006 0.00006 0.00299 0.00003 -0.00000
0.00331 0.00331 -0.00053 -0.01058 -0.00092 0.00018 0.00018 0.00003 -0.00030 0.00006
0.00013 0.00007 0.00002 0.00024 -0.04281 0.00004 -0.00003 -0.00000 0.00006 0.00299
=== IMAGINARY PART:
-0.00000 -0.18474 -0.00319 0.17447 0.01956 -0.00003 -0.00636 -0.00019 0.00695 -0.00077
0.18474 0.00000 -0.01853 -0.17447 -0.00702 0.00636 0.00003 0.00057 -0.00695 0.00055
0.00319 0.01853 -0.00000 -0.00421 -0.00107 0.00015 0.00065 0.00002 -0.00185 0.00004
-0.17447 0.17447 0.00421 -0.00000 -0.00243 -0.00692 0.00692 0.00165 0.00000 -0.00095
-0.01956 0.00702 0.00107 0.00243 0.00000 -0.00067 0.00021 -0.00001 0.00107 -0.00002
0.00003 -0.00636 -0.00015 0.00692 0.00067 -0.00000 -0.00028 -0.00001 0.00027 -0.00003
0.00636 -0.00003 -0.00065 -0.00692 -0.00021 0.00028 0.00000 0.00002 -0.00027 0.00002
0.00019 -0.00057 -0.00002 -0.00165 0.00001 0.00001 -0.00002 0.00000 0.00009 -0.00000
-0.00695 0.00695 0.00185 -0.00000 -0.00107 -0.00027 0.00027 -0.00009 -0.00000 0.00005
0.00077 -0.00055 -0.00004 0.00095 0.00002 0.00003 -0.00002 0.00000 -0.00005 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.41569 0.10295 0.00903 0.10295 -0.00000 -0.01058 0.00273 -0.00028 0.00273 0.00000
0.10295 0.41556 -0.00730 0.10216 0.01541 0.00331 -0.01053 -0.00012 0.00294 -0.00006
0.00903 -0.00730 0.61326 -0.00730 0.00000 0.00107 0.00002 -0.04279 0.00002 0.00000
0.10295 0.10216 -0.00730 0.41556 -0.01541 0.00331 0.00294 -0.00012 -0.01053 0.00006
-0.00000 0.01541 0.00000 -0.01541 0.61267 -0.00000 0.00156 0.00000 -0.00156 -0.04285
-0.01058 0.00331 0.00107 0.00331 -0.00000 -0.00030 0.00018 -0.00007 0.00018 0.00000
0.00273 -0.01053 0.00002 0.00294 0.00156 0.00018 -0.00029 -0.00000 0.00018 -0.00007
-0.00028 -0.00012 -0.04279 -0.00012 0.00000 -0.00007 -0.00000 0.00299 -0.00000 -0.00000
0.00273 0.00294 0.00002 -0.01053 -0.00156 0.00018 0.00018 -0.00000 -0.00029 0.00007
0.00000 -0.00006 0.00000 0.00006 -0.04285 0.00000 -0.00007 -0.00000 0.00007 0.00299
=== IMAGINARY PART:
0.00000 -0.17447 0.00000 0.17447 0.00486 -0.00000 -0.00692 0.00000 0.00692 0.00190
0.17447 -0.00000 -0.01534 -0.18474 -0.01254 0.00695 -0.00003 0.00076 -0.00636 0.00022
-0.00000 0.01534 0.00000 -0.01534 -0.00107 -0.00000 0.00050 0.00000 -0.00050 -0.00001
-0.17447 0.18474 0.01534 0.00000 -0.01254 -0.00695 0.00636 -0.00076 0.00003 0.00022
-0.00486 0.01254 0.00107 0.01254 0.00000 -0.00214 0.00046 -0.00005 0.00046 -0.00000
0.00000 -0.00695 0.00000 0.00695 0.00214 -0.00000 -0.00027 -0.00000 0.00027 -0.00011
0.00692 0.00003 -0.00050 -0.00636 -0.00046 0.00027 -0.00000 0.00003 -0.00028 0.00001
-0.00000 -0.00076 -0.00000 0.00076 0.00005 0.00000 -0.00003 -0.00000 0.00003 -0.00000
-0.00692 0.00636 0.00050 -0.00003 -0.00046 -0.00027 0.00028 -0.00003 0.00000 0.00001
-0.00190 -0.00022 0.00001 -0.00022 0.00000 0.00011 -0.00001 0.00000 -0.00001 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.21771701E+01
local Mag. y is 0.21771701E+01
local Mag. z is 0.21771701E+01
norm of Mag. is 0.37709693E+01
(along mag axis) occ. for majority spin is = 4.66028
(along mag axis) occ. for minority spin is = 0.88931
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.78691, -0.00000) ( -0.03027, 0.05546) ( -0.00717, 0.00000) ( -0.03027, -0.05546) ( -0.00000, -0.00920) (
( -0.03027, -0.05546) ( 0.78685, -0.00000) ( 0.00235, 0.00266) ( -0.03059, 0.05092) ( -0.00310, 0.00002) (
( -0.00717, -0.00000) ( 0.00235, -0.00266) ( 0.75151, -0.00000) ( 0.00235, 0.00266) ( 0.00000, 0.00026) (
( -0.03027, 0.05546) ( -0.03059, -0.05092) ( 0.00235, -0.00266) ( 0.78685, 0.00000) ( 0.00310, 0.00002) (
( -0.00000, 0.00920) ( -0.00310, -0.00002) ( 0.00000, -0.00026) ( 0.00310, -0.00002) ( 0.75127, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.42703, -0.00000) ( -0.11629, 0.20015) ( -0.01459, 0.00000) ( -0.11629, -0.20015) ( 0.00000, -0.01208) (
( -0.11629, -0.20015) ( 0.42710, 0.00000) ( 0.00853, 0.01577) ( -0.11597, 0.20469) ( -0.01574, 0.01062) (
( -0.01459, -0.00000) ( 0.00853, -0.01577) ( 0.20238, -0.00000) ( 0.00853, 0.01577) ( -0.00000, 0.00119) (
( -0.11629, 0.20015) ( -0.11597, -0.20469) ( 0.00853, -0.01577) ( 0.42710, -0.00000) ( 0.01574, 0.01062) (
( 0.00000, 0.01208) ( -0.01574, -0.01062) ( -0.00000, -0.00119) ( 0.01574, -0.01062) ( 0.20261, -0.00000) (
Occupation matrix for component up-dwn
( 0.17987, -0.17987) ( -0.03388, -0.11503) ( 0.00571, -0.00571) ( 0.11503, 0.03388) ( 0.00881, 0.00881) (
( 0.11989, 0.02965) ( 0.17994, -0.17987) ( -0.00972, 0.00268) ( -0.02934, -0.11535) ( 0.00018, -0.00656) (
( 0.00833, -0.00833) ( 0.00602, 0.00518) ( 0.27439, -0.27439) ( -0.00518, -0.00602) ( -0.00056, -0.00056) (
( -0.02965, -0.11989) ( 0.11535, 0.02934) ( -0.00268, 0.00972) ( 0.17987, -0.17994) ( -0.00656, 0.00018) (
( -0.00785, -0.00785) ( 0.00624, -0.00512) ( 0.00036, 0.00036) ( -0.00512, 0.00624) ( 0.27451, -0.27451) (
Occupation matrix for component dwn-up
( 0.17987, 0.17987) ( 0.11989, -0.02965) ( 0.00833, 0.00833) ( -0.02965, 0.11989) ( -0.00785, 0.00785) (
( -0.03388, 0.11503) ( 0.17994, 0.17987) ( 0.00602, -0.00518) ( 0.11535, -0.02934) ( 0.00624, 0.00512) (
( 0.00571, 0.00571) ( -0.00972, -0.00268) ( 0.27439, 0.27439) ( -0.00268, -0.00972) ( 0.00036, -0.00036) (
( 0.11503, -0.03388) ( -0.02934, 0.11535) ( -0.00518, 0.00602) ( 0.17987, 0.17994) ( -0.00512, -0.00624) (
( 0.00881, -0.00881) ( 0.00018, 0.00656) ( -0.00056, 0.00056) ( -0.00656, -0.00018) ( 0.27451, 0.27451) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.77829, 0.00000) ( 0.01413, 0.01413) ( -0.00000, -0.00526) ( -0.04443, 0.04443) ( -0.01782, -0.00000) (
( 0.01413, -0.01413) ( 0.73593, 0.00000) ( -0.00022, -0.00022) ( 0.00000, 0.03059) ( -0.01105, 0.01105) (
( -0.00000, 0.00526) ( -0.00022, 0.00022) ( 0.75151, -0.00000) ( -0.00354, -0.00354) ( 0.00000, -0.00489) (
( -0.04443, -0.04443) ( 0.00000, -0.03059) ( -0.00354, 0.00354) ( 0.83777, 0.00000) ( 0.04131, 0.04131) (
( -0.01782, 0.00000) ( -0.01105, -0.01105) ( 0.00000, 0.00489) ( 0.04131, -0.04131) ( 0.75989, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.32690, -0.00000) ( 0.04449, 0.04449) ( -0.00000, -0.01116) ( -0.17140, 0.17140) ( -0.11221, 0.00000) (
( 0.04449, -0.04449) ( 0.22241, -0.00000) ( -0.00512, -0.00512) ( 0.00000, 0.11597) ( -0.03937, 0.03937) (
( -0.00000, 0.01116) ( -0.00512, 0.00512) ( 0.20238, -0.00000) ( -0.01719, -0.01719) ( -0.00000, -0.00947) (
( -0.17140, -0.17140) ( 0.00000, -0.11597) ( -0.01719, 0.01719) ( 0.63179, -0.00000) ( 0.14504, 0.14504) (
( -0.11221, -0.00000) ( -0.03937, -0.03937) ( -0.00000, 0.00947) ( 0.14504, -0.14504) ( 0.30274, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.21886, -0.21886) ( -0.03899, 0.00000) ( 0.00429, 0.00429) ( 0.00000, -0.12127) ( 0.04684, -0.04684) (
( 0.00000, 0.02984) ( 0.25225, -0.25225) ( -0.00379, 0.00000) ( -0.04297, -0.04297) ( 0.00000, -0.02947) (
( -0.00629, -0.00629) ( 0.00000, -0.00851) ( 0.27439, -0.27439) ( 0.00732, 0.00000) ( 0.00549, 0.00549) (
( 0.12645, 0.00000) ( 0.04304, 0.04304) ( 0.00000, -0.01375) ( 0.10756, -0.10756) ( -0.11333, 0.00000) (
( 0.04780, -0.04780) ( 0.02876, 0.00000) ( -0.00378, -0.00378) ( 0.00000, 0.10879) ( 0.23552, -0.23552) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.21886, 0.21886) ( 0.00000, -0.02984) ( -0.00629, 0.00629) ( 0.12645, 0.00000) ( 0.04780, 0.04780) (
( -0.03899, 0.00000) ( 0.25225, 0.25225) ( 0.00000, 0.00851) ( 0.04304, -0.04304) ( 0.02876, 0.00000) (
( 0.00429, -0.00429) ( -0.00379, 0.00000) ( 0.27439, 0.27439) ( 0.00000, 0.01375) ( -0.00378, 0.00378) (
( -0.00000, 0.12127) ( -0.04297, 0.04297) ( 0.00732, 0.00000) ( 0.10756, 0.10756) ( -0.00000, -0.10879) (
( 0.04684, 0.04684) ( 0.00000, 0.02947) ( 0.00549, -0.00549) ( -0.11333, 0.00000) ( 0.23552, 0.23552) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.698, -0.000) ( -0.081, -0.081) ( -0.000, 0.119) ( -0.080, 0.080) ( -0.176, 0.176) ( -0.199, -0.000) ( 0.059, 0.059) ( 0.000, 0.108) ( 0.026, -0.026) ( 0.029, 0.000) (
( -0.081, 0.081) ( 0.526, 0.000) ( -0.093, -0.093) ( -0.000, 0.022) ( -0.000, -0.016) ( -0.181, 0.181) ( -0.261, -0.000) ( 0.149, 0.149) ( -0.000, -0.006) ( 0.006, -0.006) (
( 0.000, -0.119) ( -0.093, 0.093) ( 0.673, -0.000) ( 0.059, 0.059) ( -0.129, -0.129) ( -0.000, -0.035) ( -0.166, 0.166) ( -0.057, -0.000) ( 0.125, 0.125) ( -0.000, -0.081) (
( -0.080, -0.080) ( -0.000, -0.022) ( 0.059, -0.059) ( 0.500, 0.000) ( -0.157, -0.000) ( -0.021, -0.021) ( -0.000, 0.037) ( 0.057, -0.057) ( -0.282, -0.000) ( 0.192, 0.192) (
( -0.176, -0.176) ( -0.000, 0.016) ( -0.129, 0.129) ( -0.157, 0.000) ( 0.327, -0.000) ( 0.138, 0.138) ( -0.000, -0.028) ( -0.113, 0.113) ( 0.063, 0.000) ( 0.048, 0.048) (
( -0.199, -0.000) ( -0.181, -0.181) ( 0.000, 0.035) ( -0.021, 0.021) ( 0.138, -0.138) ( 0.302, -0.000) ( 0.145, 0.145) ( -0.000, 0.035) ( 0.010, -0.010) ( 0.018, 0.000) (
( 0.059, -0.059) ( -0.261, -0.000) ( -0.166, -0.166) ( 0.000, -0.037) ( 0.000, 0.028) ( 0.145, -0.145) ( 0.412, 0.000) ( 0.139, 0.139) ( 0.000, 0.015) ( -0.010, 0.010) (
( 0.000, -0.108) ( 0.149, -0.149) ( -0.057, -0.000) ( 0.057, 0.057) ( -0.113, -0.113) ( -0.000, -0.035) ( 0.139, -0.139) ( 0.711, -0.000) ( 0.101, 0.101) ( -0.000, -0.073) (
( 0.026, 0.026) ( -0.000, 0.006) ( 0.125, -0.125) ( -0.282, -0.000) ( 0.063, -0.000) ( 0.010, 0.010) ( -0.000, -0.015) ( 0.101, -0.101) ( 0.640, 0.000) ( 0.142, 0.142) (
( 0.029, -0.000) ( 0.006, 0.006) ( -0.000, 0.081) ( 0.192, -0.192) ( 0.048, -0.048) ( 0.018, 0.000) ( -0.010, -0.010) ( 0.000, 0.073) ( 0.142, -0.142) ( 0.760, 0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.441E-14; max= 44.137E-13
0.0000 0.0000 0.0000 1 4.41374E-12 kpt; spin; max resid(k); each band:
6.12E-18 3.39E-17 3.69E-19 7.93E-18 4.59E-19 3.27E-19 9.42E-18 5.39E-19
1.32E-17 1.41E-17 3.26E-16 2.99E-15 2.06E-16 1.90E-15 9.40E-16 1.50E-16
3.52E-16 3.62E-15 1.20E-15 2.93E-16 6.81E-19 3.48E-19 1.06E-18 4.41E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t78o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.40766 Average Vxc (hartree)= -0.51950
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.87711 -2.72400 -1.65865 -1.65030 -1.60799 -1.49602 -1.49035 -1.46305
0.00431 0.04491 0.07936 0.12390 0.12548 0.14029 0.14412 0.35981
0.49457 0.49928 0.58737 0.59124 1.19485 1.19485 1.20320 1.22230
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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8134E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7199E+00 at reduced coord. 0.0000 0.0000 0.9583
) Minimum= 3.0264E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0264E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 4.1030E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.9617E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -4.8278E-05 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= -4.8278E-05 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3090E+00
y component of magnetization [el/Bohr^3]
) Maximum= 4.1030E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.9617E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -4.8278E-05 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= -4.8278E-05 at reduced coord. 0.7500 0.2500 0.5000
Integrated= 2.3090E+00
z component of magnetization [el/Bohr^3]
) Maximum= 4.1030E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.9617E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -4.8278E-05 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= -4.8278E-05 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3090E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 7.1066E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.8619E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.9818E-05 at reduced coord. 0.4583 0.7500 0.2083
)Next minimum= 1.9818E-05 at reduced coord. 0.5417 0.7917 0.2500
Integrated= 3.9993E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.9563E-01 at reduced coord. 0.6250 0.6250 0.6250
)Next maximum= 4.9563E-01 at reduced coord. 0.3750 0.3750 0.3750
) Minimum= 6.4744E-04 at reduced coord. 0.4583 0.7500 0.2083
)Next minimum= 6.4744E-04 at reduced coord. 0.5417 0.7917 0.2500
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.34549708371546E+00
hartree : 2.41342156723499E+01
xc : -1.17684084627762E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.95453421896300E+01
spherical_terms : 3.80366615416258E+00
internal : -1.24929318293154E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy : -1.24929318293154E+02
total_energy_eV : -3.39949963544314E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.39452799526113E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.04338944274296E+01
spherical_terms : -1.06511973478981E+01
internal : -1.24929318278915E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy_dc : -1.24929318278915E+02
total_energy_dc_eV : -3.39949963505567E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.29022946E-04 sigma(3 2)= -8.91866169E-04
sigma(2 2)= -2.29022946E-04 sigma(3 1)= -8.91866169E-04
sigma(3 3)= -2.29022946E-04 sigma(2 1)= -8.91866169E-04
-Cartesian components of stress tensor (GPa) [Pressure= 6.7381E+00 GPa]
- sigma(1 1)= -6.73808657E+00 sigma(3 2)= -2.62396042E+01
- sigma(2 2)= -6.73808657E+00 sigma(3 1)= -2.62396042E+01
- sigma(3 3)= -6.73808657E+00 sigma(2 1)= -2.62396042E+01
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL (no use of occupation matrix) - experimental
Magnetic DC : option_interaction = 1
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 21, nline: 12, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -124.00500549301 -1.240E+02 3.936E+00 1.696E+01
ETOT 2 -124.85582168551 -8.508E-01 2.027E-04 8.313E+00
ETOT 3 -124.92648740122 -7.067E-02 1.997E-02 1.390E+00
ETOT 4 -124.92686069522 -3.733E-04 1.761E-03 1.382E-01
ETOT 5 -124.92845465718 -1.594E-03 5.148E-04 4.230E-02
ETOT 6 -124.92891220685 -4.575E-04 1.569E-04 6.548E-03
ETOT 7 -124.92919715896 -2.850E-04 1.841E-04 1.103E-03
ETOT 8 -124.92929836133 -1.012E-04 2.215E-04 1.919E-04
ETOT 9 -124.92931489002 -1.653E-05 6.876E-05 4.020E-05
ETOT 10 -124.92931720598 -2.316E-06 8.168E-07 1.464E-05
ETOT 11 -124.92931812947 -9.235E-07 6.867E-06 2.358E-06
ETOT 12 -124.92931823759 -1.081E-07 3.318E-07 4.597E-07
ETOT 13 -124.92931827645 -3.886E-08 2.241E-07 3.006E-08
ETOT 14 -124.92931827854 -2.095E-09 1.985E-09 7.589E-09
ETOT 15 -124.92931827889 -3.498E-10 3.361E-10 8.682E-10
ETOT 16 -124.92931827891 -1.906E-11 2.839E-11 1.984E-10
ETOT 17 -124.92931827892 -5.514E-12 1.431E-11 2.813E-11
ETOT 18 -124.92931827891 4.960E-12 4.268E-12 5.384E-12
ETOT 19 -124.92931827891 -1.691E-12 4.762E-12 8.135E-13
ETOT 20 -124.92931827891 -3.837E-13 4.371E-12 1.459E-13
ETOT 21 -124.92931827892 -4.690E-13 4.411E-12 2.272E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.29022965E-04 sigma(3 2)= -8.91866172E-04
sigma(2 2)= -2.29022965E-04 sigma(3 1)= -8.91866172E-04
sigma(3 3)= -2.29022965E-04 sigma(2 1)= -8.91866172E-04
scprqt: WARNING -
nstep= 21 was not enough SCF cycles to converge;
density residual= 2.272E-14 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: -4.690E-13, res2: 2.272E-14, residm: 4.411E-12, diffor: null, }
etotal : -1.24929318E+02
entropy : 0.00000000E+00
fermie : 4.07664885E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.29022965E-04, -8.91866172E-04, -8.91866172E-04, ]
- [ -8.91866172E-04, -2.29022965E-04, -8.91866172E-04, ]
- [ -8.91866172E-04, -8.91866172E-04, -2.29022965E-04, ]
pressure_GPa: 6.7381E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.01261 14.187906 2.184497 2.184497 2.184497
---------------------------------------------------------------------
Total magnetization (spheres) 2.184497 2.184497 2.184497
Total magnetization (exact) 2.308956 2.308956 2.308956
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.781877583420956
Compensation charge over fine fft grid = 9.781866465162793
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.06071 0.24227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00700 -0.00697 -0.00000 -0.00697 0.00000 0.00629 0.00627 0.00000 0.00627 0.00000
0.24227 0.07134 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00099 0.00099 0.00000 0.00099 0.00000 -0.00074 -0.00074 0.00000 -0.00074 0.00000
0.00000 0.00000 -1.58271 -0.00669 -0.00672 0.07086 0.00076 0.00076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00669 -1.58271 -0.00669 0.00076 0.07086 0.00076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00672 -0.00669 -1.58271 0.00076 0.00076 0.07086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07086 0.00076 0.00076 0.02125 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00076 0.07086 0.00076 -0.00007 0.02125 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00076 0.00076 0.07086 -0.00007 -0.00007 0.02125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00700 0.00099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16749 -0.00573 0.00696 -0.00573 0.00000 -0.29710 0.00461 -0.00376 0.00461 0.00000
-0.00697 0.00099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00573 -0.16747 -0.00323 -0.00564 0.00539 0.00461 -0.29710 0.00179 0.00458 -0.00303
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00696 -0.00323 -0.17172 -0.00323 0.00000 -0.00376 0.00179 -0.29286 0.00179 0.00000
-0.00697 0.00099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00573 -0.00564 -0.00323 -0.16747 -0.00539 0.00461 0.00458 0.00179 -0.29710 0.00303
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00539 0.00000 -0.00539 -0.17167 0.00000 -0.00303 0.00000 0.00303 -0.29288
0.00629 -0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.29710 0.00461 -0.00376 0.00461 0.00000 0.72666 -0.00392 0.00526 -0.00392 0.00000
0.00627 -0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00461 -0.29710 0.00179 0.00458 -0.00303 -0.00392 0.72667 -0.00243 -0.00384 0.00405
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00376 0.00179 -0.29286 0.00179 0.00000 0.00526 -0.00243 0.72358 -0.00243 0.00000
0.00627 -0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00461 0.00458 0.00179 -0.29710 0.00303 -0.00392 -0.00384 -0.00243 0.72667 -0.00405
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00303 0.00000 0.00303 -0.29288 0.00000 0.00405 0.00000 -0.00405 0.72362
max. value= 7.27E-01, min. value= -2.06E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.01850 0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00273 -0.00000 -0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00833 -0.00000 -0.00833 -0.00260 -0.00000 -0.00285 -0.00000 0.00285 0.00234
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00833 -0.00000 -0.00058 0.00649 -0.00054 0.00285 -0.00000 0.00020 -0.00150 0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 -0.00000 -0.00058 0.00004 -0.00000 -0.00020 -0.00000 0.00020 -0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00833 -0.00649 0.00058 -0.00000 -0.00054 -0.00285 0.00150 -0.00020 -0.00000 0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00260 0.00054 -0.00004 0.00054 -0.00000 -0.00234 -0.00019 0.00001 -0.00019 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00285 0.00000 0.00285 0.00234 -0.00000 0.00672 -0.00000 -0.00672 -0.00279
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00285 0.00000 0.00020 -0.00150 0.00019 -0.00672 -0.00000 -0.00046 0.00489 -0.00044
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00020 -0.00001 0.00000 0.00046 -0.00000 -0.00046 0.00003
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00285 0.00150 -0.00020 0.00000 0.00019 0.00672 -0.00489 0.00046 -0.00000 -0.00044
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00234 -0.00019 0.00001 -0.00019 0.00000 0.00279 0.00044 -0.00003 0.00044 -0.00000
max. value= 1.85E-02, min. value= -8.33E-03
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.00891 0.22949 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00454 -0.00457 0.00000 -0.00457 0.00000 0.00410 0.00413 -0.00000 0.00413 0.00000
0.22949 0.07272 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 0.00066 -0.00000 0.00066 0.00000 -0.00048 -0.00047 -0.00000 -0.00047 0.00000
0.00000 0.00000 -1.51454 -0.00445 -0.00442 0.06210 0.00051 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00445 -1.51454 -0.00445 0.00051 0.06210 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00442 -0.00445 -1.51454 0.00051 0.00051 0.06210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06210 0.00051 0.00051 0.02205 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00051 0.06210 0.00051 -0.00005 0.02205 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00051 0.00051 0.06210 -0.00005 -0.00005 0.02205 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00454 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00284 0.01511 0.01000 0.01511 0.00000 -0.38370 -0.00414 -0.00496 -0.00414 0.00000
-0.00457 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01511 0.00282 -0.00525 0.01502 0.00930 -0.00414 -0.38369 0.00257 -0.00411 -0.00453
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01000 -0.00525 0.04690 -0.00525 0.00000 -0.00496 0.00257 -0.40008 0.00257 0.00000
-0.00457 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01511 0.01502 -0.00525 0.00282 -0.00930 -0.00414 -0.00411 0.00257 -0.38369 0.00453
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00930 0.00000 -0.00930 0.04685 0.00000 -0.00453 0.00000 0.00453 -0.40006
0.00410 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38370 -0.00414 -0.00496 -0.00414 0.00000 0.86103 0.01237 0.00761 0.01237 0.00000
0.00413 -0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00414 -0.38369 0.00257 -0.00411 -0.00453 0.01237 0.86101 -0.00400 0.01230 0.00710
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00496 0.00257 -0.40008 0.00257 0.00000 0.00761 -0.00400 0.89592 -0.00400 0.00000
0.00413 -0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00414 -0.00411 0.00257 -0.38369 0.00453 0.01237 0.01230 -0.00400 0.86101 -0.00710
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00453 0.00000 0.00453 -0.40006 0.00000 0.00710 0.00000 -0.00710 0.89588
max. value= 8.96E-01, min. value= -2.01E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00273 -0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.02982 -0.00000 -0.02982 0.00420 -0.00000 -0.01022 -0.00000 0.01022 -0.00289
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02982 -0.00000 -0.00081 0.03166 -0.00026 0.01022 -0.00000 0.00028 -0.01157 0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00081 -0.00000 -0.00081 0.00017 -0.00000 -0.00028 -0.00000 0.00028 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02982 -0.03166 0.00081 -0.00000 -0.00026 -0.01022 0.01157 -0.00028 -0.00000 0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00420 0.00026 -0.00017 0.00026 -0.00000 0.00289 -0.00009 0.00006 -0.00009 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01022 0.00000 0.01022 -0.00289 -0.00000 0.02406 -0.00000 -0.02406 0.00408
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01022 0.00000 0.00028 -0.01157 0.00009 -0.02406 -0.00000 -0.00066 0.02589 -0.00021
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00000 0.00028 -0.00006 0.00000 0.00066 -0.00000 -0.00066 0.00013
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01022 0.01157 -0.00028 0.00000 0.00009 0.02406 -0.02589 0.00066 -0.00000 -0.00021
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00289 -0.00009 0.00006 -0.00009 0.00000 -0.00408 0.00021 -0.00013 0.00021 -0.00000
max. value= 2.98E-02, min. value= -3.17E-02
Atom # 1 - Component up-dwn
=== REAL PART:
-0.02590 0.00639 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00120 -0.00123 0.00000 -0.00120 -0.00000 0.00107 0.00109 -0.00000 0.00107 0.00000
0.00639 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00017 -0.00000 0.00016 0.00000 -0.00014 -0.00013 -0.00000 -0.00014 0.00000
0.00000 0.00000 -0.03408 -0.00115 -0.00112 0.00438 0.00013 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00115 -0.03408 0.01739 0.00013 0.00438 -0.00261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00112 -0.01962 -0.03409 0.00012 0.00286 0.00438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00438 0.00013 0.00012 -0.00040 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00013 0.00438 -0.00261 -0.00001 -0.00040 0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00012 0.00286 0.00438 -0.00001 -0.00042 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00120 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08515 -0.02301 -0.00238 0.00042 -0.00014 0.04329 0.00941 0.00091 0.00066 0.00005
-0.00123 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00216 -0.08516 0.00069 -0.02117 -0.00114 -0.00066 0.04330 -0.00028 0.00806 0.00046
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00201 0.00082 -0.10927 0.00413 -0.00004 0.00078 -0.00032 0.05360 -0.00272 0.00001
-0.00120 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02107 0.00033 -0.00176 -0.08515 0.00355 0.00803 0.00069 0.00181 0.04329 -0.00202
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00149 0.00009 0.00015 -0.10930 0.00003 0.00058 -0.00003 0.00059 0.05360
0.00107 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.04329 0.00941 0.00091 0.00066 0.00005 -0.06717 -0.01865 -0.00186 0.00060 -0.00011
0.00109 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00066 0.04330 -0.00028 0.00806 0.00046 0.00235 -0.06718 0.00054 -0.01682 -0.00088
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00078 -0.00032 0.05360 -0.00272 0.00001 -0.00156 0.00064 -0.08614 0.00390 -0.00004
0.00107 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00803 0.00069 0.00181 0.04329 -0.00202 -0.01674 0.00052 -0.00205 -0.06717 0.00316
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00058 -0.00003 0.00059 0.05360 -0.00006 -0.00116 0.00007 -0.00028 -0.08616
max. value= 5.36E-02, min. value= -1.09E-01
=== IMAGINARY PART:
0.02590 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00120 0.00120 -0.00000 0.00123 -0.00000 -0.00107 -0.00107 0.00000 -0.00109 0.00000
-0.00639 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 -0.00016 0.00000 -0.00017 0.00000 0.00014 0.00014 0.00000 0.00013 0.00000
0.00000 0.00000 0.03409 0.01962 0.00112 -0.00438 -0.00286 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01739 0.03408 0.00115 0.00261 -0.00438 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00112 0.00115 0.03408 -0.00012 -0.00013 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00438 -0.00286 -0.00012 0.00040 0.00042 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 0.00261 -0.00438 -0.00013 -0.00039 0.00040 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 -0.00012 -0.00013 -0.00438 0.00001 0.00001 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00120 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08515 -0.00042 0.00238 0.02301 -0.00014 -0.04329 -0.00066 -0.00091 -0.00941 0.00005
0.00120 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02107 0.08515 0.00176 -0.00033 0.00355 -0.00803 -0.04329 -0.00181 -0.00069 -0.00202
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00201 -0.00413 0.10927 -0.00082 -0.00004 -0.00078 0.00272 -0.05360 0.00032 0.00001
0.00123 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00216 0.02117 -0.00069 0.08516 -0.00114 0.00066 -0.00806 0.00028 -0.04330 0.00046
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00015 0.00009 -0.00149 0.10930 0.00003 0.00059 -0.00003 0.00058 -0.05360
-0.00107 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04329 -0.00066 -0.00091 -0.00941 0.00005 0.06717 -0.00060 0.00186 0.01865 -0.00011
-0.00107 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00803 -0.04329 -0.00181 -0.00069 -0.00202 0.01674 0.06717 0.00205 -0.00052 0.00316
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 0.00272 -0.05360 0.00032 0.00001 0.00156 -0.00390 0.08614 -0.00064 -0.00004
-0.00109 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00806 0.00028 -0.04330 0.00046 -0.00235 0.01682 -0.00054 0.06718 -0.00088
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00059 -0.00003 0.00058 -0.05360 -0.00006 -0.00028 0.00007 -0.00116 0.08616
max. value= 1.09E-01, min. value= -5.36E-02
Atom # 1 - Component dwn-up
=== REAL PART:
-0.02590 0.00639 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00120 -0.00123 0.00000 -0.00120 -0.00000 0.00107 0.00109 -0.00000 0.00107 0.00000
0.00639 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00017 -0.00000 0.00016 0.00000 -0.00014 -0.00013 -0.00000 -0.00014 0.00000
0.00000 0.00000 -0.03408 -0.00115 -0.00112 0.00438 0.00013 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00115 -0.03408 -0.01962 0.00013 0.00438 0.00286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00112 0.01739 -0.03409 0.00012 -0.00261 0.00438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00438 0.00013 0.00012 -0.00040 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00013 0.00438 0.00286 -0.00001 -0.00040 -0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00012 -0.00261 0.00438 -0.00001 0.00039 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00120 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08515 0.00216 -0.00201 -0.02107 -0.00007 0.04329 -0.00066 0.00078 0.00803 0.00003
-0.00123 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02301 -0.08516 0.00082 0.00033 -0.00149 0.00941 0.04330 -0.00032 0.00069 0.00058
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00238 0.00069 -0.10927 -0.00176 0.00009 0.00091 -0.00028 0.05360 0.00181 -0.00003
-0.00120 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 -0.02117 0.00413 -0.08515 0.00015 0.00066 0.00806 -0.00272 0.04329 0.00059
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00114 -0.00004 0.00355 -0.10930 0.00005 0.00046 0.00001 -0.00202 0.05360
0.00107 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.04329 -0.00066 0.00078 0.00803 0.00003 -0.06717 0.00235 -0.00156 -0.01674 -0.00006
0.00109 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00941 0.04330 -0.00032 0.00069 0.00058 -0.01865 -0.06718 0.00064 0.00052 -0.00116
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00091 -0.00028 0.05360 0.00181 -0.00003 -0.00186 0.00054 -0.08614 -0.00205 0.00007
0.00107 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 0.00806 -0.00272 0.04329 0.00059 0.00060 -0.01682 0.00390 -0.06717 -0.00028
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00046 0.00001 -0.00202 0.05360 -0.00011 -0.00088 -0.00004 0.00316 -0.08616
max. value= 5.36E-02, min. value= -1.09E-01
=== IMAGINARY PART:
-0.02590 0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 -0.00120 0.00000 -0.00123 0.00000 0.00107 0.00107 -0.00000 0.00109 -0.00000
0.00639 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 0.00016 -0.00000 0.00017 -0.00000 -0.00014 -0.00014 -0.00000 -0.00013 -0.00000
0.00000 0.00000 -0.03409 0.01739 -0.00112 0.00438 -0.00261 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01962 -0.03408 -0.00115 0.00286 0.00438 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00112 -0.00115 -0.03408 0.00012 0.00013 0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00438 -0.00261 0.00012 -0.00040 0.00039 -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 0.00286 0.00438 0.00013 -0.00042 -0.00040 -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 0.00012 0.00013 0.00438 -0.00001 -0.00001 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00120 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08515 -0.02107 -0.00201 0.00216 0.00007 0.04329 0.00803 0.00078 -0.00066 -0.00003
-0.00120 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 -0.08515 0.00413 -0.02117 -0.00015 0.00066 0.04329 -0.00272 0.00806 -0.00059
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00238 -0.00176 -0.10927 0.00069 -0.00009 0.00091 0.00181 0.05360 -0.00028 0.00003
-0.00123 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02301 0.00033 0.00082 -0.08516 0.00149 0.00941 0.00069 -0.00032 0.04330 -0.00058
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00355 0.00004 0.00114 -0.10930 -0.00005 0.00202 -0.00001 -0.00046 0.05360
0.00107 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.04329 0.00803 0.00078 -0.00066 -0.00003 -0.06717 -0.01674 -0.00156 0.00235 0.00006
0.00107 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 0.04329 -0.00272 0.00806 -0.00059 0.00060 -0.06717 0.00390 -0.01682 0.00028
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00091 0.00181 0.05360 -0.00028 0.00003 -0.00186 -0.00205 -0.08614 0.00054 -0.00007
0.00109 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00941 0.00069 -0.00032 0.04330 -0.00058 -0.01865 0.00052 0.00064 -0.06718 0.00116
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00202 -0.00001 -0.00046 0.05360 0.00011 -0.00316 0.00004 0.00088 -0.08616
max. value= 5.36E-02, min. value= -1.09E-01
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
1.99615 -0.04390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00134 0.00134 -0.00000 0.00134 -0.00000 -0.00169 -0.00169 -0.00000 -0.00169 -0.00000
-0.04390 3.58120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00456 0.00456 -0.00000 0.00456 0.00000 0.00775 0.00775 0.00000 0.00775 0.00000
0.00000 0.00000 2.00049 -0.00014 -0.00014 -0.09124 -0.00221 -0.00221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00014 2.00049 -0.00014 -0.00221 -0.09124 -0.00221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00014 -0.00014 2.00049 -0.00221 -0.00221 -0.09124 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.09124 -0.00221 -0.00221 0.00662 0.00023 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00221 -0.09124 -0.00221 0.00023 0.00662 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00221 -0.00221 -0.09124 0.00023 0.00023 0.00662 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00134 0.00456 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.43206 -0.17802 -0.02511 -0.17802 -0.00000 0.00978 -0.00885 0.00100 -0.00885 0.00000
0.00134 0.00456 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17802 1.43206 0.01255 -0.17802 -0.02174 -0.00885 0.00978 -0.00050 -0.00885 0.00087
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02511 0.01255 1.06532 0.01255 0.00000 0.00020 -0.00010 -0.07427 -0.00010 0.00000
0.00134 0.00456 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17802 -0.17802 0.01255 1.43206 0.02174 -0.00885 -0.00885 -0.00050 0.00978 -0.00087
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.02174 0.00000 0.02174 1.06532 0.00000 0.00017 0.00000 -0.00017 -0.07427
-0.00169 0.00775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00978 -0.00885 0.00020 -0.00885 0.00000 0.00060 -0.00024 -0.00006 -0.00024 -0.00000
-0.00169 0.00775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00885 0.00978 -0.00010 -0.00885 0.00017 -0.00024 0.00060 0.00003 -0.00024 -0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 -0.00050 -0.07427 -0.00050 0.00000 -0.00006 0.00003 0.00519 0.00003 0.00000
-0.00169 0.00775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00885 -0.00885 -0.00010 0.00978 -0.00017 -0.00024 -0.00024 0.00003 0.00060 0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00087 0.00000 -0.00087 -0.07427 -0.00000 -0.00005 0.00000 0.00005 0.00519
max. value= 3.58E+00, min. value= -1.78E-01
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00027 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00027 -0.00000 0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00027 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00027 -0.00027 -0.00000 0.00094 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00027 0.00000 0.00027 -0.00094 -0.00000 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00027 -0.00027 0.00000 0.00094 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.30849 -0.00000 -0.30849 -0.02448 0.00000 0.01263 -0.00000 -0.01263 0.00136
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30849 0.00000 0.02120 0.30849 0.01224 -0.01263 0.00000 -0.00117 0.01263 -0.00068
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02120 -0.00000 0.02120 0.00168 0.00000 0.00003 -0.00000 -0.00003 -0.00005
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30849 -0.30849 -0.02120 -0.00000 0.01224 0.01263 -0.01263 0.00117 0.00000 -0.00068
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02448 -0.01224 -0.00168 -0.01224 0.00000 -0.00003 0.00002 0.00005 0.00002 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01263 -0.00000 -0.01263 0.00003 -0.00000 0.00048 0.00000 -0.00048 -0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01263 -0.00000 -0.00003 0.01263 -0.00002 -0.00048 0.00000 0.00004 0.00048 0.00002
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00117 0.00000 -0.00117 -0.00005 -0.00000 -0.00004 0.00000 0.00004 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01263 -0.01263 0.00003 -0.00000 -0.00002 0.00048 -0.00048 -0.00004 -0.00000 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00136 0.00068 0.00005 0.00068 0.00000 0.00005 -0.00002 -0.00000 -0.00002 -0.00000
max. value= 3.08E-01, min. value= -3.08E-01
Atom # 1 - Component magn (x)
=== REAL PART:
-0.00076 -0.00361 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00088 -0.00085 0.00000 -0.00088 -0.00000 -0.00035 -0.00035 -0.00000 -0.00035 0.00000
-0.00361 0.06237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 0.00065 0.00001 0.00048 -0.00002 0.00242 0.00247 -0.00000 0.00242 0.00001
0.00000 0.00000 -0.00176 -0.00000 -0.00001 -0.02345 -0.00014 0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00176 -0.00001 -0.00014 -0.02345 0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00001 -0.00001 -0.00176 -0.00082 -0.00082 -0.02344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.02345 -0.00014 -0.00082 0.00216 0.00006 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00014 -0.02345 -0.00082 0.00006 0.00216 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00040 0.00040 -0.02344 0.00009 0.00009 0.00220 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00088 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41556 0.10295 0.01700 0.10216 0.00139 -0.01053 0.00331 0.00000 0.00294 -0.00013
-0.00085 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10295 0.41569 -0.00452 0.10295 0.00782 0.00273 -0.01058 0.00014 0.00273 -0.00024
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01700 -0.00452 0.61282 -0.00970 -0.00026 0.00134 -0.00053 -0.04284 -0.00136 -0.00002
-0.00088 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10216 0.10295 -0.00970 0.41556 -0.01403 0.00294 0.00331 0.00011 -0.01053 -0.00007
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00139 0.00782 -0.00026 -0.01403 0.61311 0.00080 0.00092 -0.00002 -0.00076 -0.04281
-0.00035 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01053 0.00273 0.00134 0.00294 0.00080 -0.00029 0.00018 -0.00006 0.00018 -0.00004
-0.00035 0.00247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00331 -0.01058 -0.00053 0.00331 0.00092 0.00018 -0.00030 0.00003 0.00018 -0.00006
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.04284 0.00011 -0.00002 -0.00006 0.00003 0.00299 0.00006 0.00000
-0.00035 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00294 0.00273 -0.00136 -0.01053 -0.00076 0.00018 0.00018 0.00006 -0.00029 0.00003
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00024 -0.00002 -0.00007 -0.04281 -0.00004 -0.00006 0.00000 0.00003 0.00299
max. value= 6.13E-01, min. value= -4.28E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00003 -0.00003 -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 0.00004 -0.00000 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001
0.00000 0.00000 -0.00000 -0.00339 -0.00000 -0.00011 -0.04005 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00339 0.00000 0.00000 0.04005 0.00011 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00006 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 0.00011 -0.04005 0.00006 0.00000 0.00444 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.04005 -0.00011 -0.00006 -0.00444 -0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00004 0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.17447 0.00319 0.18474 0.01956 0.00003 -0.00695 0.00019 0.00636 -0.00077
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17447 -0.00000 -0.00421 -0.17447 -0.00243 0.00692 -0.00000 -0.00165 -0.00692 -0.00095
0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00319 0.00421 0.00000 -0.01853 -0.00107 -0.00015 0.00185 -0.00002 -0.00065 0.00004
0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18474 0.17447 0.01853 0.00000 -0.00702 -0.00636 0.00695 -0.00057 -0.00003 0.00055
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01956 0.00243 0.00107 0.00702 -0.00000 -0.00067 0.00107 -0.00001 0.00021 0.00002
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00692 0.00015 0.00636 0.00067 -0.00000 -0.00027 0.00001 0.00028 -0.00003
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00695 0.00000 -0.00185 -0.00695 -0.00107 0.00027 0.00000 0.00009 -0.00027 0.00005
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00165 0.00002 0.00057 0.00001 -0.00001 -0.00009 -0.00000 0.00002 -0.00000
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00636 0.00692 0.00065 0.00003 -0.00021 -0.00028 0.00027 -0.00002 0.00000 0.00002
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00077 0.00095 -0.00004 -0.00055 -0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00000
max. value= 1.74E-01, min. value= -1.85E-01
Atom # 1 - Component magn (y)
=== REAL PART:
-0.00076 -0.00361 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00088 -0.00088 0.00000 -0.00085 0.00000 -0.00035 -0.00035 -0.00000 -0.00035 -0.00000
-0.00361 0.06237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 0.00048 0.00001 0.00065 0.00002 0.00242 0.00242 -0.00000 0.00247 -0.00001
0.00000 0.00000 -0.00176 -0.00001 -0.00001 -0.02344 -0.00082 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00001 -0.00176 -0.00000 0.00040 -0.02345 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00001 -0.00000 -0.00176 0.00040 -0.00014 -0.02345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.02344 0.00040 0.00040 0.00220 0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00082 -0.02345 -0.00014 0.00009 0.00216 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 -0.00082 -0.00014 -0.02345 0.00009 0.00006 0.00216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00088 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41556 0.10216 0.01700 0.10295 -0.00139 -0.01053 0.00294 0.00000 0.00331 0.00013
-0.00088 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10216 0.41556 -0.00970 0.10295 0.01403 0.00294 -0.01053 0.00011 0.00331 0.00007
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01700 -0.00970 0.61282 -0.00452 0.00026 0.00134 -0.00136 -0.04284 -0.00053 0.00002
-0.00085 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10295 0.10295 -0.00452 0.41569 -0.00782 0.00273 0.00273 0.00014 -0.01058 0.00024
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00139 0.01403 0.00026 -0.00782 0.61311 -0.00080 0.00076 0.00002 -0.00092 -0.04281
-0.00035 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01053 0.00294 0.00134 0.00273 -0.00080 -0.00029 0.00018 -0.00006 0.00018 0.00004
-0.00035 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00294 -0.01053 -0.00136 0.00273 0.00076 0.00018 -0.00029 0.00006 0.00018 -0.00003
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.04284 0.00014 0.00002 -0.00006 0.00006 0.00299 0.00003 -0.00000
-0.00035 0.00247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00331 0.00331 -0.00053 -0.01058 -0.00092 0.00018 0.00018 0.00003 -0.00030 0.00006
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00007 0.00002 0.00024 -0.04281 0.00004 -0.00003 -0.00000 0.00006 0.00299
max. value= 6.13E-01, min. value= -4.28E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00003 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 -0.00004 0.00004 0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00006 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 -0.00339 -0.00005 -0.00011 -0.04005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00339 0.00000 0.00005 0.04005 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00005 -0.00005 -0.00000 -0.00004 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00006 0.00011 -0.04005 0.00004 0.00000 0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00006 0.04005 -0.00011 -0.00004 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18474 -0.00319 0.17447 0.01956 -0.00003 -0.00636 -0.00019 0.00695 -0.00077
-0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.18474 -0.00000 -0.01853 -0.17447 -0.00702 0.00636 0.00003 0.00057 -0.00695 0.00055
-0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00319 0.01853 -0.00000 -0.00421 -0.00107 0.00015 0.00065 0.00002 -0.00185 0.00004
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17447 0.17447 0.00421 -0.00000 -0.00243 -0.00692 0.00692 0.00165 0.00000 -0.00095
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01956 0.00702 0.00107 0.00243 0.00000 -0.00067 0.00021 -0.00001 0.00107 -0.00002
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00636 -0.00015 0.00692 0.00067 0.00000 -0.00028 -0.00001 0.00027 -0.00003
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00636 -0.00003 -0.00065 -0.00692 -0.00021 0.00028 -0.00000 0.00002 -0.00027 0.00002
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00057 -0.00002 -0.00165 0.00001 0.00001 -0.00002 0.00000 0.00009 -0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00695 0.00695 0.00185 -0.00000 -0.00107 -0.00027 0.00027 -0.00009 0.00000 0.00005
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00077 -0.00055 -0.00004 0.00095 0.00002 0.00003 -0.00002 0.00000 -0.00005 -0.00000
max. value= 1.85E-01, min. value= -1.74E-01
Atom # 1 - Component magn (z)
=== REAL PART:
-0.00076 -0.00361 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 -0.00088 -0.00000 -0.00088 0.00000 -0.00035 -0.00035 0.00000 -0.00035 -0.00000
-0.00361 0.06237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00065 0.00048 -0.00003 0.00048 0.00000 0.00247 0.00242 0.00001 0.00242 -0.00000
0.00000 0.00000 -0.00176 -0.00001 -0.00000 -0.02345 0.00040 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00001 -0.00176 -0.00001 -0.00082 -0.02344 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00001 -0.00176 -0.00014 0.00040 -0.02345 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.02345 -0.00082 -0.00014 0.00216 0.00009 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 0.00040 -0.02344 0.00040 0.00009 0.00220 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00014 -0.00082 -0.02345 0.00006 0.00009 0.00216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00085 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41569 0.10295 0.00903 0.10295 -0.00000 -0.01058 0.00273 -0.00028 0.00273 0.00000
-0.00088 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10295 0.41556 -0.00730 0.10216 0.01541 0.00331 -0.01053 -0.00012 0.00294 -0.00006
-0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00903 -0.00730 0.61326 -0.00730 0.00000 0.00107 0.00002 -0.04279 0.00002 0.00000
-0.00088 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10295 0.10216 -0.00730 0.41556 -0.01541 0.00331 0.00294 -0.00012 -0.01053 0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01541 0.00000 -0.01541 0.61267 -0.00000 0.00156 -0.00000 -0.00156 -0.04285
-0.00035 0.00247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01058 0.00331 0.00107 0.00331 -0.00000 -0.00030 0.00018 -0.00007 0.00018 0.00000
-0.00035 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00273 -0.01053 0.00002 0.00294 0.00156 0.00018 -0.00029 -0.00000 0.00018 -0.00007
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00012 -0.04279 -0.00012 -0.00000 -0.00007 -0.00000 0.00299 -0.00000 -0.00000
-0.00035 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00273 0.00294 0.00002 -0.01053 -0.00156 0.00018 0.00018 -0.00000 -0.00029 0.00007
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.04285 0.00000 -0.00007 -0.00000 0.00007 0.00299
max. value= 6.13E-01, min. value= -4.29E-02
=== IMAGINARY PART:
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00003 0.00004 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00000 0.00004 0.00005 0.00000 0.00001 -0.00000 -0.00001 -0.00001
0.00000 0.00000 0.00000 0.00000 0.00339 0.00011 0.00005 0.04005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00006 -0.00000 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00339 -0.00000 -0.00000 -0.04005 -0.00005 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00011 -0.00006 0.04005 -0.00000 -0.00004 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00005 0.00000 0.00005 0.00004 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.04005 0.00006 0.00011 0.00444 0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.17447 0.00000 0.17447 0.00486 -0.00000 -0.00692 0.00000 0.00692 0.00190
0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17447 0.00000 -0.01534 -0.18474 -0.01254 0.00695 -0.00003 0.00076 -0.00636 0.00022
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01534 0.00000 -0.01534 -0.00107 -0.00000 0.00050 0.00000 -0.00050 -0.00001
-0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17447 0.18474 0.01534 -0.00000 -0.01254 -0.00695 0.00636 -0.00076 0.00003 0.00022
-0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00486 0.01254 0.00107 0.01254 0.00000 -0.00214 0.00046 -0.00005 0.00046 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00695 0.00000 0.00695 0.00214 0.00000 -0.00027 -0.00000 0.00027 -0.00011
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00692 0.00003 -0.00050 -0.00636 -0.00046 0.00027 0.00000 0.00003 -0.00028 0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00076 -0.00000 0.00076 0.00005 0.00000 -0.00003 -0.00000 0.00003 -0.00000
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00692 0.00636 0.00050 -0.00003 -0.00046 -0.00027 0.00028 -0.00003 -0.00000 0.00001
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00190 -0.00022 0.00001 -0.00022 0.00000 0.00011 -0.00001 0.00000 -0.00001 0.00000
max. value= 1.85E-01, min. value= -1.74E-01
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.43206 -0.17802 -0.02511 -0.17802 -0.00000 0.00978 -0.00885 0.00100 -0.00885 0.00000
-0.17802 1.43206 0.01255 -0.17802 -0.02174 -0.00885 0.00978 -0.00050 -0.00885 0.00087
-0.02511 0.01255 1.06532 0.01255 0.00000 0.00020 -0.00010 -0.07427 -0.00010 0.00000
-0.17802 -0.17802 0.01255 1.43206 0.02174 -0.00885 -0.00885 -0.00050 0.00978 -0.00087
-0.00000 -0.02174 0.00000 0.02174 1.06532 0.00000 0.00017 0.00000 -0.00017 -0.07427
0.00978 -0.00885 0.00020 -0.00885 0.00000 0.00060 -0.00024 -0.00006 -0.00024 -0.00000
-0.00885 0.00978 -0.00010 -0.00885 0.00017 -0.00024 0.00060 0.00003 -0.00024 -0.00005
0.00100 -0.00050 -0.07427 -0.00050 0.00000 -0.00006 0.00003 0.00519 0.00003 0.00000
-0.00885 -0.00885 -0.00010 0.00978 -0.00017 -0.00024 -0.00024 0.00003 0.00060 0.00005
0.00000 0.00087 0.00000 -0.00087 -0.07427 -0.00000 -0.00005 0.00000 0.00005 0.00519
=== IMAGINARY PART:
-0.00000 0.30849 -0.00000 -0.30849 -0.02448 0.00000 0.01263 -0.00000 -0.01263 0.00136
-0.30849 0.00000 0.02120 0.30849 0.01224 -0.01263 0.00000 -0.00117 0.01263 -0.00068
0.00000 -0.02120 -0.00000 0.02120 0.00168 0.00000 0.00003 -0.00000 -0.00003 -0.00005
0.30849 -0.30849 -0.02120 -0.00000 0.01224 0.01263 -0.01263 0.00117 0.00000 -0.00068
0.02448 -0.01224 -0.00168 -0.01224 0.00000 -0.00003 0.00002 0.00005 0.00002 -0.00000
-0.00000 0.01263 -0.00000 -0.01263 0.00003 -0.00000 0.00048 0.00000 -0.00048 -0.00005
-0.01263 -0.00000 -0.00003 0.01263 -0.00002 -0.00048 0.00000 0.00004 0.00048 0.00002
0.00000 0.00117 0.00000 -0.00117 -0.00005 -0.00000 -0.00004 0.00000 0.00004 0.00000
0.01263 -0.01263 0.00003 -0.00000 -0.00002 0.00048 -0.00048 -0.00004 -0.00000 0.00002
-0.00136 0.00068 0.00005 0.00068 0.00000 0.00005 -0.00002 -0.00000 -0.00002 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.41556 0.10295 0.01700 0.10216 0.00139 -0.01053 0.00331 0.00000 0.00294 -0.00013
0.10295 0.41569 -0.00452 0.10295 0.00782 0.00273 -0.01058 0.00014 0.00273 -0.00024
0.01700 -0.00452 0.61282 -0.00970 -0.00026 0.00134 -0.00053 -0.04284 -0.00136 -0.00002
0.10216 0.10295 -0.00970 0.41556 -0.01403 0.00294 0.00331 0.00011 -0.01053 -0.00007
0.00139 0.00782 -0.00026 -0.01403 0.61311 0.00080 0.00092 -0.00002 -0.00076 -0.04281
-0.01053 0.00273 0.00134 0.00294 0.00080 -0.00029 0.00018 -0.00006 0.00018 -0.00004
0.00331 -0.01058 -0.00053 0.00331 0.00092 0.00018 -0.00030 0.00003 0.00018 -0.00006
0.00000 0.00014 -0.04284 0.00011 -0.00002 -0.00006 0.00003 0.00299 0.00006 0.00000
0.00294 0.00273 -0.00136 -0.01053 -0.00076 0.00018 0.00018 0.00006 -0.00029 0.00003
-0.00013 -0.00024 -0.00002 -0.00007 -0.04281 -0.00004 -0.00006 0.00000 0.00003 0.00299
=== IMAGINARY PART:
-0.00000 -0.17447 0.00319 0.18474 0.01956 0.00003 -0.00695 0.00019 0.00636 -0.00077
0.17447 -0.00000 -0.00421 -0.17447 -0.00243 0.00692 -0.00000 -0.00165 -0.00692 -0.00095
-0.00319 0.00421 0.00000 -0.01853 -0.00107 -0.00015 0.00185 -0.00002 -0.00065 0.00004
-0.18474 0.17447 0.01853 0.00000 -0.00702 -0.00636 0.00695 -0.00057 -0.00003 0.00055
-0.01956 0.00243 0.00107 0.00702 -0.00000 -0.00067 0.00107 -0.00001 0.00021 0.00002
-0.00003 -0.00692 0.00015 0.00636 0.00067 -0.00000 -0.00027 0.00001 0.00028 -0.00003
0.00695 0.00000 -0.00185 -0.00695 -0.00107 0.00027 0.00000 0.00009 -0.00027 0.00005
-0.00019 0.00165 0.00002 0.00057 0.00001 -0.00001 -0.00009 -0.00000 0.00002 -0.00000
-0.00636 0.00692 0.00065 0.00003 -0.00021 -0.00028 0.00027 -0.00002 0.00000 0.00002
0.00077 0.00095 -0.00004 -0.00055 -0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.41556 0.10216 0.01700 0.10295 -0.00139 -0.01053 0.00294 0.00000 0.00331 0.00013
0.10216 0.41556 -0.00970 0.10295 0.01403 0.00294 -0.01053 0.00011 0.00331 0.00007
0.01700 -0.00970 0.61282 -0.00452 0.00026 0.00134 -0.00136 -0.04284 -0.00053 0.00002
0.10295 0.10295 -0.00452 0.41569 -0.00782 0.00273 0.00273 0.00014 -0.01058 0.00024
-0.00139 0.01403 0.00026 -0.00782 0.61311 -0.00080 0.00076 0.00002 -0.00092 -0.04281
-0.01053 0.00294 0.00134 0.00273 -0.00080 -0.00029 0.00018 -0.00006 0.00018 0.00004
0.00294 -0.01053 -0.00136 0.00273 0.00076 0.00018 -0.00029 0.00006 0.00018 -0.00003
0.00000 0.00011 -0.04284 0.00014 0.00002 -0.00006 0.00006 0.00299 0.00003 -0.00000
0.00331 0.00331 -0.00053 -0.01058 -0.00092 0.00018 0.00018 0.00003 -0.00030 0.00006
0.00013 0.00007 0.00002 0.00024 -0.04281 0.00004 -0.00003 -0.00000 0.00006 0.00299
=== IMAGINARY PART:
0.00000 -0.18474 -0.00319 0.17447 0.01956 -0.00003 -0.00636 -0.00019 0.00695 -0.00077
0.18474 -0.00000 -0.01853 -0.17447 -0.00702 0.00636 0.00003 0.00057 -0.00695 0.00055
0.00319 0.01853 -0.00000 -0.00421 -0.00107 0.00015 0.00065 0.00002 -0.00185 0.00004
-0.17447 0.17447 0.00421 -0.00000 -0.00243 -0.00692 0.00692 0.00165 0.00000 -0.00095
-0.01956 0.00702 0.00107 0.00243 0.00000 -0.00067 0.00021 -0.00001 0.00107 -0.00002
0.00003 -0.00636 -0.00015 0.00692 0.00067 0.00000 -0.00028 -0.00001 0.00027 -0.00003
0.00636 -0.00003 -0.00065 -0.00692 -0.00021 0.00028 -0.00000 0.00002 -0.00027 0.00002
0.00019 -0.00057 -0.00002 -0.00165 0.00001 0.00001 -0.00002 0.00000 0.00009 -0.00000
-0.00695 0.00695 0.00185 -0.00000 -0.00107 -0.00027 0.00027 -0.00009 0.00000 0.00005
0.00077 -0.00055 -0.00004 0.00095 0.00002 0.00003 -0.00002 0.00000 -0.00005 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.41569 0.10295 0.00903 0.10295 -0.00000 -0.01058 0.00273 -0.00028 0.00273 0.00000
0.10295 0.41556 -0.00730 0.10216 0.01541 0.00331 -0.01053 -0.00012 0.00294 -0.00006
0.00903 -0.00730 0.61326 -0.00730 0.00000 0.00107 0.00002 -0.04279 0.00002 0.00000
0.10295 0.10216 -0.00730 0.41556 -0.01541 0.00331 0.00294 -0.00012 -0.01053 0.00006
-0.00000 0.01541 0.00000 -0.01541 0.61267 -0.00000 0.00156 -0.00000 -0.00156 -0.04285
-0.01058 0.00331 0.00107 0.00331 -0.00000 -0.00030 0.00018 -0.00007 0.00018 0.00000
0.00273 -0.01053 0.00002 0.00294 0.00156 0.00018 -0.00029 -0.00000 0.00018 -0.00007
-0.00028 -0.00012 -0.04279 -0.00012 -0.00000 -0.00007 -0.00000 0.00299 -0.00000 -0.00000
0.00273 0.00294 0.00002 -0.01053 -0.00156 0.00018 0.00018 -0.00000 -0.00029 0.00007
0.00000 -0.00006 0.00000 0.00006 -0.04285 0.00000 -0.00007 -0.00000 0.00007 0.00299
=== IMAGINARY PART:
-0.00000 -0.17447 0.00000 0.17447 0.00486 -0.00000 -0.00692 0.00000 0.00692 0.00190
0.17447 0.00000 -0.01534 -0.18474 -0.01254 0.00695 -0.00003 0.00076 -0.00636 0.00022
-0.00000 0.01534 0.00000 -0.01534 -0.00107 -0.00000 0.00050 0.00000 -0.00050 -0.00001
-0.17447 0.18474 0.01534 -0.00000 -0.01254 -0.00695 0.00636 -0.00076 0.00003 0.00022
-0.00486 0.01254 0.00107 0.01254 0.00000 -0.00214 0.00046 -0.00005 0.00046 -0.00000
0.00000 -0.00695 0.00000 0.00695 0.00214 0.00000 -0.00027 -0.00000 0.00027 -0.00011
0.00692 0.00003 -0.00050 -0.00636 -0.00046 0.00027 0.00000 0.00003 -0.00028 0.00001
-0.00000 -0.00076 -0.00000 0.00076 0.00005 0.00000 -0.00003 -0.00000 0.00003 -0.00000
-0.00692 0.00636 0.00050 -0.00003 -0.00046 -0.00027 0.00028 -0.00003 -0.00000 0.00001
-0.00190 -0.00022 0.00001 -0.00022 0.00000 0.00011 -0.00001 0.00000 -0.00001 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.21771701E+01
local Mag. y is 0.21771701E+01
local Mag. z is 0.21771701E+01
norm of Mag. is 0.37709693E+01
(along mag axis) occ. for majority spin is = 4.66028
(along mag axis) occ. for minority spin is = 0.88931
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.78691, -0.00000) ( -0.03027, 0.05546) ( -0.00717, 0.00000) ( -0.03027, -0.05546) ( -0.00000, -0.00920) (
( -0.03027, -0.05546) ( 0.78685, 0.00000) ( 0.00235, 0.00266) ( -0.03059, 0.05092) ( -0.00310, 0.00002) (
( -0.00717, -0.00000) ( 0.00235, -0.00266) ( 0.75151, 0.00000) ( 0.00235, 0.00266) ( 0.00000, 0.00026) (
( -0.03027, 0.05546) ( -0.03059, -0.05092) ( 0.00235, -0.00266) ( 0.78685, -0.00000) ( 0.00310, 0.00002) (
( -0.00000, 0.00920) ( -0.00310, -0.00002) ( 0.00000, -0.00026) ( 0.00310, -0.00002) ( 0.75127, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.42703, 0.00000) ( -0.11629, 0.20015) ( -0.01459, 0.00000) ( -0.11629, -0.20015) ( -0.00000, -0.01208) (
( -0.11629, -0.20015) ( 0.42710, -0.00000) ( 0.00853, 0.01577) ( -0.11597, 0.20469) ( -0.01574, 0.01062) (
( -0.01459, -0.00000) ( 0.00853, -0.01577) ( 0.20238, -0.00000) ( 0.00853, 0.01577) ( -0.00000, 0.00119) (
( -0.11629, 0.20015) ( -0.11597, -0.20469) ( 0.00853, -0.01577) ( 0.42710, 0.00000) ( 0.01574, 0.01062) (
( -0.00000, 0.01208) ( -0.01574, -0.01062) ( -0.00000, -0.00119) ( 0.01574, -0.01062) ( 0.20261, 0.00000) (
Occupation matrix for component up-dwn
( 0.17987, -0.17987) ( -0.03388, -0.11503) ( 0.00571, -0.00571) ( 0.11503, 0.03388) ( 0.00881, 0.00881) (
( 0.11989, 0.02965) ( 0.17994, -0.17987) ( -0.00972, 0.00268) ( -0.02934, -0.11535) ( 0.00018, -0.00656) (
( 0.00833, -0.00833) ( 0.00602, 0.00518) ( 0.27439, -0.27439) ( -0.00518, -0.00602) ( -0.00056, -0.00056) (
( -0.02965, -0.11989) ( 0.11535, 0.02934) ( -0.00268, 0.00972) ( 0.17987, -0.17994) ( -0.00656, 0.00018) (
( -0.00785, -0.00785) ( 0.00624, -0.00512) ( 0.00036, 0.00036) ( -0.00512, 0.00624) ( 0.27451, -0.27451) (
Occupation matrix for component dwn-up
( 0.17987, 0.17987) ( 0.11989, -0.02965) ( 0.00833, 0.00833) ( -0.02965, 0.11989) ( -0.00785, 0.00785) (
( -0.03388, 0.11503) ( 0.17994, 0.17987) ( 0.00602, -0.00518) ( 0.11535, -0.02934) ( 0.00624, 0.00512) (
( 0.00571, 0.00571) ( -0.00972, -0.00268) ( 0.27439, 0.27439) ( -0.00268, -0.00972) ( 0.00036, -0.00036) (
( 0.11503, -0.03388) ( -0.02934, 0.11535) ( -0.00518, 0.00602) ( 0.17987, 0.17994) ( -0.00512, -0.00624) (
( 0.00881, -0.00881) ( 0.00018, 0.00656) ( -0.00056, 0.00056) ( -0.00656, -0.00018) ( 0.27451, 0.27451) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.77829, 0.00000) ( 0.01413, 0.01413) ( 0.00000, -0.00526) ( -0.04443, 0.04443) ( -0.01782, -0.00000) (
( 0.01413, -0.01413) ( 0.73593, -0.00000) ( -0.00022, -0.00022) ( 0.00000, 0.03059) ( -0.01105, 0.01105) (
( 0.00000, 0.00526) ( -0.00022, 0.00022) ( 0.75151, 0.00000) ( -0.00354, -0.00354) ( 0.00000, -0.00489) (
( -0.04443, -0.04443) ( 0.00000, -0.03059) ( -0.00354, 0.00354) ( 0.83777, -0.00000) ( 0.04131, 0.04131) (
( -0.01782, 0.00000) ( -0.01105, -0.01105) ( 0.00000, 0.00489) ( 0.04131, -0.04131) ( 0.75989, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.32690, 0.00000) ( 0.04449, 0.04449) ( -0.00000, -0.01116) ( -0.17140, 0.17140) ( -0.11221, -0.00000) (
( 0.04449, -0.04449) ( 0.22241, 0.00000) ( -0.00512, -0.00512) ( 0.00000, 0.11597) ( -0.03937, 0.03937) (
( -0.00000, 0.01116) ( -0.00512, 0.00512) ( 0.20238, -0.00000) ( -0.01719, -0.01719) ( -0.00000, -0.00947) (
( -0.17140, -0.17140) ( 0.00000, -0.11597) ( -0.01719, 0.01719) ( 0.63179, 0.00000) ( 0.14504, 0.14504) (
( -0.11221, 0.00000) ( -0.03937, -0.03937) ( -0.00000, 0.00947) ( 0.14504, -0.14504) ( 0.30274, 0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.21886, -0.21886) ( -0.03899, 0.00000) ( 0.00429, 0.00429) ( 0.00000, -0.12127) ( 0.04684, -0.04684) (
( 0.00000, 0.02984) ( 0.25225, -0.25225) ( -0.00379, 0.00000) ( -0.04297, -0.04297) ( 0.00000, -0.02947) (
( -0.00629, -0.00629) ( 0.00000, -0.00851) ( 0.27439, -0.27439) ( 0.00732, 0.00000) ( 0.00549, 0.00549) (
( 0.12645, 0.00000) ( 0.04304, 0.04304) ( 0.00000, -0.01375) ( 0.10756, -0.10756) ( -0.11333, 0.00000) (
( 0.04780, -0.04780) ( 0.02876, 0.00000) ( -0.00378, -0.00378) ( 0.00000, 0.10879) ( 0.23552, -0.23552) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.21886, 0.21886) ( 0.00000, -0.02984) ( -0.00629, 0.00629) ( 0.12645, 0.00000) ( 0.04780, 0.04780) (
( -0.03899, 0.00000) ( 0.25225, 0.25225) ( 0.00000, 0.00851) ( 0.04304, -0.04304) ( 0.02876, 0.00000) (
( 0.00429, -0.00429) ( -0.00379, 0.00000) ( 0.27439, 0.27439) ( 0.00000, 0.01375) ( -0.00378, 0.00378) (
( -0.00000, 0.12127) ( -0.04297, 0.04297) ( 0.00732, 0.00000) ( 0.10756, 0.10756) ( -0.00000, -0.10879) (
( 0.04684, 0.04684) ( 0.00000, 0.02947) ( 0.00549, -0.00549) ( -0.11333, 0.00000) ( 0.23552, 0.23552) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.698, -0.000) ( -0.081, -0.081) ( 0.000, 0.119) ( -0.080, 0.080) ( -0.176, 0.176) ( -0.199, 0.000) ( 0.059, 0.059) ( -0.000, 0.108) ( 0.026, -0.026) ( 0.029, 0.000) (
( -0.081, 0.081) ( 0.526, -0.000) ( -0.093, -0.093) ( -0.000, 0.022) ( -0.000, -0.016) ( -0.181, 0.181) ( -0.261, 0.000) ( 0.149, 0.149) ( -0.000, -0.006) ( 0.006, -0.006) (
( 0.000, -0.119) ( -0.093, 0.093) ( 0.673, 0.000) ( 0.059, 0.059) ( -0.129, -0.129) ( -0.000, -0.035) ( -0.166, 0.166) ( -0.057, 0.000) ( 0.125, 0.125) ( -0.000, -0.081) (
( -0.080, -0.080) ( -0.000, -0.022) ( 0.059, -0.059) ( 0.500, -0.000) ( -0.157, 0.000) ( -0.021, -0.021) ( -0.000, 0.037) ( 0.057, -0.057) ( -0.282, 0.000) ( 0.192, 0.192) (
( -0.176, -0.176) ( -0.000, 0.016) ( -0.129, 0.129) ( -0.157, -0.000) ( 0.327, 0.000) ( 0.138, 0.138) ( -0.000, -0.028) ( -0.113, 0.113) ( 0.063, -0.000) ( 0.048, 0.048) (
( -0.199, -0.000) ( -0.181, -0.181) ( -0.000, 0.035) ( -0.021, 0.021) ( 0.138, -0.138) ( 0.302, 0.000) ( 0.145, 0.145) ( 0.000, 0.035) ( 0.010, -0.010) ( 0.018, 0.000) (
( 0.059, -0.059) ( -0.261, 0.000) ( -0.166, -0.166) ( 0.000, -0.037) ( 0.000, 0.028) ( 0.145, -0.145) ( 0.412, -0.000) ( 0.139, 0.139) ( 0.000, 0.015) ( -0.010, 0.010) (
( 0.000, -0.108) ( 0.149, -0.149) ( -0.057, 0.000) ( 0.057, 0.057) ( -0.113, -0.113) ( -0.000, -0.035) ( 0.139, -0.139) ( 0.711, 0.000) ( 0.101, 0.101) ( -0.000, -0.073) (
( 0.026, 0.026) ( -0.000, 0.006) ( 0.125, -0.125) ( -0.282, 0.000) ( 0.063, 0.000) ( 0.010, 0.010) ( -0.000, -0.015) ( 0.101, -0.101) ( 0.640, -0.000) ( 0.142, 0.142) (
( 0.029, -0.000) ( 0.006, 0.006) ( -0.000, 0.081) ( 0.192, -0.192) ( 0.048, -0.048) ( 0.018, 0.000) ( -0.010, -0.010) ( 0.000, 0.073) ( 0.142, -0.142) ( 0.760, 0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.428E-14; max= 44.113E-13
0.0000 0.0000 0.0000 1 4.41131E-12 kpt; spin; max resid(k); each band:
9.03E-18 3.60E-17 2.51E-19 8.44E-18 3.88E-19 2.21E-19 9.86E-18 4.69E-19
1.35E-17 1.37E-17 3.53E-16 2.71E-15 2.36E-16 1.91E-15 8.82E-16 1.37E-16
3.39E-16 3.29E-15 1.12E-15 2.81E-16 5.65E-19 3.52E-19 1.04E-18 4.41E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 3.3658E-29; max dE/dt= 3.3658E-29; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t78o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.40766 Average Vxc (hartree)= -0.51950
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.87711 -2.72400 -1.65865 -1.65030 -1.60799 -1.49602 -1.49035 -1.46305
0.00431 0.04491 0.07936 0.12390 0.12548 0.14029 0.14412 0.35981
0.49457 0.49928 0.58737 0.59124 1.19485 1.19485 1.20320 1.22230
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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8134E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7199E+00 at reduced coord. 0.0000 0.0000 0.9583
) Minimum= 3.0264E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0264E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 4.1030E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.9617E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -4.8278E-05 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= -4.8278E-05 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3090E+00
y component of magnetization [el/Bohr^3]
) Maximum= 4.1030E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.9617E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -4.8278E-05 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= -4.8278E-05 at reduced coord. 0.7500 0.2500 0.5000
Integrated= 2.3090E+00
z component of magnetization [el/Bohr^3]
) Maximum= 4.1030E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.9617E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -4.8278E-05 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= -4.8278E-05 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3090E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 7.1066E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.8619E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.9818E-05 at reduced coord. 0.4583 0.7500 0.2083
)Next minimum= 1.9818E-05 at reduced coord. 0.5417 0.7917 0.2500
Integrated= 3.9993E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.9563E-01 at reduced coord. 0.6250 0.6250 0.6250
)Next maximum= 4.9563E-01 at reduced coord. 0.3750 0.3750 0.3750
) Minimum= 6.4744E-04 at reduced coord. 0.4583 0.7500 0.2083
)Next minimum= 6.4744E-04 at reduced coord. 0.5417 0.7917 0.2500
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 8.34549708266335E+00
hartree : 2.41342156735147E+01
xc : -1.17684084629083E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.95453421912919E+01
spherical_terms : 3.80366615474395E+00
internal : -1.24929318294254E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy : -1.24929318294254E+02
total_energy_eV : -3.39949963547307E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.39452799510556E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.04338944285535E+01
spherical_terms : -1.06511973483303E+01
internal : -1.24929318278915E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy_dc : -1.24929318278915E+02
total_energy_dc_eV : -3.39949963505568E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.29022965E-04 sigma(3 2)= -8.91866172E-04
sigma(2 2)= -2.29022965E-04 sigma(3 1)= -8.91866172E-04
sigma(3 3)= -2.29022965E-04 sigma(2 1)= -8.91866172E-04
-Cartesian components of stress tensor (GPa) [Pressure= 6.7381E+00 GPa]
- sigma(1 1)= -6.73808714E+00 sigma(3 2)= -2.62396043E+01
- sigma(2 2)= -6.73808714E+00 sigma(3 1)= -2.62396043E+01
- sigma(3 3)= -6.73808714E+00 sigma(2 1)= -2.62396043E+01
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL with no spin polarization in the xc functional
Magnetic DC : option_interaction = 1
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 31, nline: 12, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -124.00233348028 -1.240E+02 3.761E+00 1.498E+01
ETOT 2 -124.73426002352 -7.319E-01 1.703E-04 8.391E+00
ETOT 3 -124.78821338145 -5.395E-02 1.065E-02 7.067E-01
ETOT 4 -124.78924078468 -1.027E-03 1.107E-03 2.154E-01
ETOT 5 -124.79047473836 -1.234E-03 1.183E-03 1.556E-02
ETOT 6 -124.79102060043 -5.459E-04 3.992E-04 4.648E-03
ETOT 7 -124.79128641252 -2.658E-04 3.865E-04 1.162E-03
ETOT 8 -124.79142214144 -1.357E-04 2.752E-04 2.823E-04
ETOT 9 -124.79145504070 -3.290E-05 2.453E-05 2.710E-04
ETOT 10 -124.79146804414 -1.300E-05 6.527E-06 8.968E-05
ETOT 11 -124.79148661853 -1.857E-05 2.330E-04 2.432E-05
ETOT 12 -124.79148879822 -2.180E-06 7.021E-07 8.225E-06
ETOT 13 -124.79149078324 -1.985E-06 2.904E-05 1.038E-06
ETOT 14 -124.79149098274 -1.995E-07 5.030E-08 1.014E-06
ETOT 15 -124.79149105259 -6.984E-08 2.182E-07 3.994E-07
ETOT 16 -124.79149110701 -5.442E-08 1.009E-06 3.304E-07
ETOT 17 -124.79149112226 -1.525E-08 9.389E-09 1.041E-07
ETOT 18 -124.79149112871 -6.451E-09 7.389E-08 7.162E-08
ETOT 19 -124.79149113286 -4.143E-09 3.387E-08 5.963E-08
ETOT 20 -124.79149113315 -2.903E-10 1.766E-09 3.382E-08
ETOT 21 -124.79149113323 -8.035E-11 2.618E-09 1.970E-09
ETOT 22 -124.79149113349 -2.647E-10 1.045E-09 7.206E-10
ETOT 23 -124.79149113354 -4.582E-11 3.083E-10 5.013E-10
ETOT 24 -124.79149113351 2.990E-11 3.325E-11 1.762E-11
ETOT 25 -124.79149113351 -1.762E-12 1.501E-11 3.421E-11
ETOT 26 -124.79149113352 -7.276E-12 2.299E-13 1.622E-12
ETOT 27 -124.79149113352 -1.236E-12 4.410E-13 3.550E-13
ETOT 28 -124.79149113352 -5.684E-14 1.546E-13 9.267E-14
ETOT 29 -124.79149113352 8.527E-14 1.034E-14 4.293E-14
ETOT 30 -124.79149113352 7.105E-14 5.053E-15 1.600E-14
ETOT 31 -124.79149113352 2.274E-13 4.157E-14 4.042E-15
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.11527845E-04 sigma(3 2)= -8.34761042E-04
sigma(2 2)= -2.11527845E-04 sigma(3 1)= -8.34761042E-04
sigma(3 3)= -2.11527845E-04 sigma(2 1)= -8.34761042E-04
scprqt: WARNING -
nstep= 31 was not enough SCF cycles to converge;
density residual= 4.042E-15 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: 2.274E-13, res2: 4.042E-15, residm: 4.157E-14, diffor: null, }
etotal : -1.24791491E+02
entropy : 0.00000000E+00
fermie : 3.44894755E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.11527845E-04, -8.34761042E-04, -8.34761042E-04, ]
- [ -8.34761042E-04, -2.11527845E-04, -8.34761042E-04, ]
- [ -8.34761042E-04, -8.34761042E-04, -2.11527845E-04, ]
pressure_GPa: 6.2234E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.01261 14.178770 2.153003 2.153003 2.153003
---------------------------------------------------------------------
Total magnetization (spheres) 2.153003 2.153003 2.153003
Total magnetization (exact) 2.304339 2.304339 2.304339
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.760639433308381
Compensation charge over fine fft grid = 9.760628319507539
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.04639 0.23847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00601 -0.00601 0.00000 -0.00601 0.00000 0.00539 0.00539 0.00000 0.00539 0.00000
0.23847 0.07155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00084 0.00000 0.00084 0.00000 -0.00065 -0.00065 0.00000 -0.00065 0.00000
0.00000 0.00000 -1.56271 -0.00579 -0.00579 0.06825 0.00066 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -1.56271 -0.00579 0.00066 0.06825 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -0.00579 -1.56271 0.00066 0.00066 0.06825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06825 0.00066 0.00066 0.02144 -0.00006 -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 0.00066 0.06825 0.00066 -0.00006 0.02144 -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 0.00066 0.00066 0.06825 -0.00006 -0.00006 0.02144 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15206 -0.00453 0.00864 -0.00453 0.00000 -0.31082 0.00355 -0.00437 0.00355 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00453 -0.15169 -0.00216 -0.00401 0.00518 0.00355 -0.31095 0.00144 0.00337 -0.00300
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00864 -0.00216 -0.15293 -0.00216 0.00000 -0.00437 0.00144 -0.30931 0.00144 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00453 -0.00401 -0.00216 -0.15169 -0.00518 0.00355 0.00337 0.00144 -0.31095 0.00300
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00518 0.00000 -0.00518 -0.15279 0.00000 -0.00300 0.00000 0.00300 -0.30936
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.31082 0.00355 -0.00437 0.00355 0.00000 0.73759 -0.00312 0.00662 -0.00312 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00355 -0.31095 0.00144 0.00337 -0.00300 -0.00312 0.73788 -0.00157 -0.00270 0.00387
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00437 0.00144 -0.30931 0.00144 0.00000 0.00662 -0.00157 0.73694 -0.00157 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00355 0.00337 0.00144 -0.31095 0.00300 -0.00312 -0.00270 -0.00157 0.73788 -0.00387
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00300 0.00000 0.00300 -0.30936 0.00000 0.00387 0.00000 -0.00387 0.73705
max. value= 7.38E-01, min. value= -2.05E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.01850 0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00273 -0.00000 -0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00884 -0.00000 -0.00884 -0.00440 -0.00000 -0.00303 -0.00000 0.00303 0.00295
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00884 -0.00000 -0.00100 0.00574 -0.00156 0.00303 -0.00000 0.00034 -0.00124 0.00054
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 -0.00000 -0.00100 -0.00011 -0.00000 -0.00034 -0.00000 0.00034 0.00004
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00884 -0.00574 0.00100 -0.00000 -0.00156 -0.00303 0.00124 -0.00034 -0.00000 0.00054
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00440 0.00156 0.00011 0.00156 -0.00000 -0.00295 -0.00054 -0.00004 -0.00054 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00303 0.00000 0.00303 0.00295 -0.00000 0.00713 -0.00000 -0.00713 -0.00424
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00303 0.00000 0.00034 -0.00124 0.00054 -0.00713 -0.00000 -0.00081 0.00429 -0.00126
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00034 0.00004 0.00000 0.00081 -0.00000 -0.00081 -0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00303 0.00124 -0.00034 0.00000 0.00054 0.00713 -0.00429 0.00081 -0.00000 -0.00126
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00295 -0.00054 -0.00004 -0.00054 0.00000 0.00424 0.00126 0.00009 0.00126 -0.00000
max. value= 1.85E-02, min. value= -8.84E-03
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.04639 0.23847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00601 -0.00601 0.00000 -0.00601 0.00000 0.00539 0.00539 0.00000 0.00539 0.00000
0.23847 0.07155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00084 0.00000 0.00084 0.00000 -0.00065 -0.00065 0.00000 -0.00065 0.00000
0.00000 0.00000 -1.56271 -0.00579 -0.00579 0.06825 0.00066 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -1.56271 -0.00579 0.00066 0.06825 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -0.00579 -1.56271 0.00066 0.00066 0.06825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06825 0.00066 0.00066 0.02144 -0.00006 -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 0.00066 0.06825 0.00066 -0.00006 0.02144 -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 0.00066 0.00066 0.06825 -0.00006 -0.00006 0.02144 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03291 0.01317 0.00821 0.01317 0.00000 -0.35163 -0.00251 -0.00422 -0.00251 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01317 -0.03328 -0.00627 0.01265 0.00942 -0.00251 -0.35151 0.00285 -0.00233 -0.00444
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00821 -0.00627 0.00607 -0.00627 0.00000 -0.00422 0.00285 -0.36378 0.00285 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01317 0.01265 -0.00627 -0.03328 -0.00942 -0.00251 -0.00233 0.00285 -0.35151 0.00444
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00942 0.00000 -0.00942 0.00593 0.00000 -0.00444 0.00000 0.00444 -0.36373
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35163 -0.00251 -0.00422 -0.00251 0.00000 0.83371 0.01116 0.00627 0.01116 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 -0.35151 0.00285 -0.00233 -0.00444 0.01116 0.83341 -0.00488 0.01073 0.00729
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00422 0.00285 -0.36378 0.00285 0.00000 0.00627 -0.00488 0.86522 -0.00488 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 -0.00233 0.00285 -0.35151 0.00444 0.01116 0.01073 -0.00488 0.83341 -0.00729
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00444 0.00000 0.00444 -0.36373 0.00000 0.00729 0.00000 -0.00729 0.86510
max. value= 8.65E-01, min. value= -2.05E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00273 -0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.02973 -0.00000 -0.02973 0.00576 -0.00000 -0.01018 -0.00000 0.01018 -0.00342
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02973 -0.00000 -0.00017 0.03283 0.00089 0.01018 -0.00000 0.00006 -0.01197 -0.00030
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00000 -0.00017 0.00017 -0.00000 -0.00006 -0.00000 0.00006 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02973 -0.03283 0.00017 -0.00000 0.00089 -0.01018 0.01197 -0.00006 -0.00000 -0.00030
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00576 -0.00089 -0.00017 -0.00089 -0.00000 0.00342 0.00030 0.00006 0.00030 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01018 0.00000 0.01018 -0.00342 -0.00000 0.02399 -0.00000 -0.02399 0.00533
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01018 0.00000 0.00006 -0.01197 -0.00030 -0.02399 -0.00000 -0.00014 0.02683 0.00072
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00014 -0.00000 -0.00014 0.00014
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01018 0.01197 -0.00006 0.00000 -0.00030 0.02399 -0.02683 0.00014 -0.00000 0.00072
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00342 0.00030 0.00006 0.00030 0.00000 -0.00533 -0.00072 -0.00014 -0.00072 -0.00000
max. value= 2.97E-02, min. value= -3.28E-02
Atom # 1 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.01850 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.01850 0.00000 0.00000 0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05920 -0.02239 -0.00371 0.00212 0.00169 0.02028 0.00839 0.00127 -0.00073 -0.00058
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00469 -0.05957 -0.00138 -0.01930 0.00044 -0.00233 0.02041 0.00047 0.00661 -0.00015
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00200 0.00116 -0.07940 0.00520 -0.00008 0.00069 -0.00040 0.02720 -0.00304 0.00003
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01877 0.00160 -0.00359 -0.05920 0.00537 0.00643 -0.00055 0.00248 0.02028 -0.00256
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00007 0.00020 0.00030 -0.07947 0.00009 0.00002 -0.00007 0.00062 0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02028 0.00839 0.00127 -0.00073 -0.00058 -0.04776 -0.01841 -0.00299 0.00171 0.00137
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00233 0.02041 0.00047 0.00661 -0.00015 0.00413 -0.04806 -0.00111 -0.01557 0.00035
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 -0.00040 0.02720 -0.00304 0.00003 -0.00162 0.00094 -0.06405 0.00480 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00643 -0.00055 0.00248 0.02028 -0.00256 -0.01515 0.00129 -0.00349 -0.04776 0.00468
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 -0.00007 0.00062 0.02722 -0.00020 -0.00005 0.00016 -0.00011 -0.06411
max. value= 2.72E-02, min. value= -7.95E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00273 0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05920 -0.00212 0.00371 0.02239 0.00169 -0.02028 0.00073 -0.00127 -0.00839 -0.00058
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01877 0.05920 0.00359 -0.00160 0.00537 -0.00643 -0.02028 -0.00248 0.00055 -0.00256
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00200 -0.00520 0.07940 -0.00116 -0.00008 -0.00069 0.00304 -0.02720 0.00040 0.00003
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00469 0.01930 0.00138 0.05957 0.00044 0.00233 -0.00661 -0.00047 -0.02041 -0.00015
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00030 0.00020 -0.00007 0.07947 0.00009 0.00062 -0.00007 0.00002 -0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02028 0.00073 -0.00127 -0.00839 -0.00058 0.04776 -0.00171 0.00299 0.01841 0.00137
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00643 -0.02028 -0.00248 0.00055 -0.00256 0.01515 0.04776 0.00349 -0.00129 0.00468
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 0.00304 -0.02720 0.00040 0.00003 0.00162 -0.00480 0.06405 -0.00094 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00233 -0.00661 -0.00047 -0.02041 -0.00015 -0.00413 0.01557 0.00111 0.04806 0.00035
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00062 -0.00007 0.00002 -0.02722 -0.00020 -0.00011 0.00016 -0.00005 0.06411
max. value= 7.95E-02, min. value= -2.72E-02
Atom # 1 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01850 0.00000 0.00000 0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.01850 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05920 0.00469 -0.00200 -0.01877 -0.00025 0.02028 -0.00233 0.00069 0.00643 0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02239 -0.05957 0.00116 0.00160 -0.00007 0.00839 0.02041 -0.00040 -0.00055 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00371 -0.00138 -0.07940 -0.00359 0.00020 0.00127 0.00047 0.02720 0.00248 -0.00007
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00212 -0.01930 0.00520 -0.05920 0.00030 -0.00073 0.00661 -0.00304 0.02028 0.00062
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00169 0.00044 -0.00008 0.00537 -0.07947 -0.00058 -0.00015 0.00003 -0.00256 0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02028 -0.00233 0.00069 0.00643 0.00009 -0.04776 0.00413 -0.00162 -0.01515 -0.00020
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00839 0.02041 -0.00040 -0.00055 0.00002 -0.01841 -0.04806 0.00094 0.00129 -0.00005
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00127 0.00047 0.02720 0.00248 -0.00007 -0.00299 -0.00111 -0.06405 -0.00349 0.00016
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 0.00661 -0.00304 0.02028 0.00062 0.00171 -0.01557 0.00480 -0.04776 -0.00011
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00058 -0.00015 0.00003 -0.00256 0.02722 0.00137 0.00035 -0.00006 0.00468 -0.06411
max. value= 2.72E-02, min. value= -7.95E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00273 0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05920 -0.01877 -0.00200 0.00469 0.00025 0.02028 0.00643 0.00069 -0.00233 -0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00212 -0.05920 0.00520 -0.01930 -0.00030 -0.00073 0.02028 -0.00304 0.00661 -0.00062
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00371 -0.00359 -0.07940 -0.00138 -0.00020 0.00127 0.00248 0.02720 0.00047 0.00007
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02239 0.00160 0.00116 -0.05957 0.00007 0.00839 -0.00055 -0.00040 0.02041 -0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00169 -0.00537 0.00008 -0.00044 -0.07947 0.00058 0.00256 -0.00003 0.00015 0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02028 0.00643 0.00069 -0.00233 -0.00009 -0.04776 -0.01515 -0.00162 0.00413 0.00020
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 0.02028 -0.00304 0.00661 -0.00062 0.00171 -0.04776 0.00480 -0.01557 0.00011
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00127 0.00248 0.02720 0.00047 0.00007 -0.00299 -0.00349 -0.06405 -0.00111 -0.00016
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00839 -0.00055 -0.00040 0.02041 -0.00002 -0.01841 0.00129 0.00094 -0.04806 0.00005
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 0.00256 -0.00003 0.00015 0.02722 -0.00137 -0.00468 0.00006 -0.00035 -0.06411
max. value= 2.72E-02, min. value= -7.95E-02
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
1.99559 -0.04722 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00224 0.00224 0.00000 0.00224 -0.00000 -0.00177 -0.00177 -0.00000 -0.00177 -0.00000
-0.04722 3.60546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00677 0.00677 -0.00000 0.00677 0.00000 0.00760 0.00760 0.00000 0.00760 0.00000
0.00000 0.00000 1.99930 -0.00015 -0.00015 -0.10674 -0.00235 -0.00235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00015 1.99930 -0.00015 -0.00235 -0.10674 -0.00235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00015 -0.00015 1.99930 -0.00235 -0.00235 -0.10674 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.10674 -0.00235 -0.00235 0.00731 0.00026 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00235 -0.10674 -0.00235 0.00026 0.00731 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00235 -0.00235 -0.10674 0.00026 0.00026 0.00731 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00224 0.00677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.43425 -0.17620 -0.02677 -0.17620 -0.00000 0.01351 -0.00471 0.00170 -0.00471 -0.00000
0.00224 0.00677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17620 1.43425 0.01338 -0.17620 -0.02318 -0.00471 0.01351 -0.00085 -0.00471 0.00148
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02677 0.01338 1.06817 0.01338 0.00000 0.00094 -0.00047 -0.06331 -0.00047 0.00000
0.00224 0.00677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17620 -0.17620 0.01338 1.43425 0.02318 -0.00471 -0.00471 -0.00085 0.01351 -0.00148
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.02318 0.00000 0.02318 1.06817 0.00000 0.00082 0.00000 -0.00082 -0.06331
-0.00177 0.00760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01351 -0.00471 0.00094 -0.00471 0.00000 0.00019 -0.00006 -0.00006 -0.00006 -0.00000
-0.00177 0.00760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00471 0.01351 -0.00047 -0.00471 0.00082 -0.00006 0.00019 0.00003 -0.00006 -0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00170 -0.00085 -0.06331 -0.00085 0.00000 -0.00006 0.00003 0.00376 0.00003 0.00000
-0.00177 0.00760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00471 -0.00471 -0.00047 0.01351 -0.00082 -0.00006 -0.00006 0.00003 0.00019 0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00148 0.00000 -0.00148 -0.06331 -0.00000 -0.00005 0.00000 0.00005 0.00376
max. value= 3.61E+00, min. value= -1.76E-01
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30778 -0.00000 -0.30778 -0.02613 0.00000 0.00597 0.00000 -0.00597 0.00192
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30778 0.00000 0.02263 0.30778 0.01306 -0.00597 0.00000 -0.00166 0.00597 -0.00096
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02263 0.00000 0.02263 0.00050 -0.00000 0.00050 -0.00000 -0.00050 -0.00004
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30778 -0.30778 -0.02263 0.00000 0.01306 0.00597 -0.00597 0.00166 0.00000 -0.00096
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02613 -0.01306 -0.00050 -0.01306 0.00000 -0.00058 0.00029 0.00004 0.00029 -0.00000
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00597 0.00000 -0.00597 0.00058 0.00000 0.00011 -0.00000 -0.00011 -0.00004
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00597 -0.00000 -0.00050 0.00597 -0.00029 -0.00011 0.00000 0.00003 0.00011 0.00002
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00166 0.00000 -0.00166 -0.00004 0.00000 -0.00003 -0.00000 0.00003 0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00597 -0.00597 0.00050 -0.00000 -0.00029 0.00011 -0.00011 -0.00003 0.00000 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00192 0.00096 0.00004 0.00096 0.00000 0.00004 -0.00002 -0.00000 -0.00002 -0.00000
max. value= 3.08E-01, min. value= -3.08E-01
Atom # 1 - Component magn (x)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00136 -0.00138 -0.00006 -0.00136 0.00010 -0.00004 -0.00004 0.00000 -0.00004 -0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00172 -0.00173 -0.00007 -0.00172 0.00011 0.00028 0.00028 0.00001 0.00028 -0.00002
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41488 0.10322 0.02797 0.09930 -0.00758 0.00055 0.00131 -0.00081 0.00092 0.00028
-0.00138 -0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.41911 0.00416 0.10322 -0.00720 0.00062 0.00050 -0.00028 0.00062 0.00048
-0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02797 0.00416 0.61363 -0.00742 -0.00061 0.00121 -0.00044 -0.03642 -0.00142 -0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09930 0.10322 -0.00742 0.41488 -0.02801 0.00092 0.00131 0.00016 0.00055 0.00085
0.00010 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00758 -0.00720 -0.00061 -0.02801 0.61434 0.00094 0.00075 -0.00000 -0.00058 -0.03641
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00062 0.00121 0.00092 0.00094 -0.00003 0.00002 -0.00006 0.00002 -0.00005
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00131 0.00050 -0.00044 0.00131 0.00075 0.00002 -0.00003 0.00003 0.00002 -0.00005
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 -0.00028 -0.03642 0.00016 -0.00000 -0.00006 0.00003 0.00216 0.00007 0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 0.00062 -0.00142 0.00055 -0.00058 0.00002 0.00002 0.00007 -0.00003 0.00003
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00048 -0.00000 0.00085 -0.03641 -0.00005 -0.00005 0.00000 0.00003 0.00216
max. value= 6.14E-01, min. value= -3.64E-02
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00000 -0.00014 -0.00006 -0.00008 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 0.00008 -0.00000 -0.00018 -0.00008 -0.00011 -0.00001 0.00000 0.00003 0.00001 0.00002
0.00000 0.00000 0.00000 -0.00340 -0.00000 -0.00011 -0.03987 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00340 -0.00000 0.00000 0.03987 0.00011 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00007 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00011 -0.03987 0.00007 0.00000 0.00507 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.03987 -0.00011 -0.00007 -0.00507 -0.00000 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16908 0.01418 0.19428 0.03166 0.00004 -0.00307 -0.00046 0.00251 -0.00174
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16908 0.00000 0.01299 -0.16908 0.00750 0.00305 -0.00000 -0.00245 -0.00305 -0.00142
0.00014 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01418 -0.01299 0.00000 -0.03451 -0.00230 -0.00013 0.00160 -0.00003 -0.00043 0.00012
0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19428 0.16908 0.03451 -0.00000 -0.00355 -0.00251 0.00307 -0.00173 -0.00004 0.00047
0.00008 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03166 -0.00750 0.00230 0.00355 -0.00000 -0.00042 0.00092 -0.00008 0.00010 0.00003
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00305 0.00013 0.00251 0.00042 -0.00000 -0.00005 0.00000 0.00005 -0.00002
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00307 0.00000 -0.00160 -0.00307 -0.00092 0.00005 0.00000 0.00008 -0.00005 0.00004
-0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00245 0.00003 0.00173 0.00008 -0.00000 -0.00008 -0.00000 0.00002 -0.00000
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 0.00305 0.00043 0.00004 -0.00010 -0.00005 0.00005 -0.00002 0.00000 0.00001
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00174 0.00142 -0.00012 -0.00047 -0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00000
max. value= 1.69E-01, min. value= -1.94E-01
Atom # 1 - Component magn (y)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00136 -0.00136 -0.00006 -0.00138 -0.00010 -0.00004 -0.00004 0.00000 -0.00004 0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00172 -0.00172 -0.00007 -0.00173 -0.00011 0.00028 0.00028 0.00001 0.00028 0.00002
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41488 0.09930 0.02797 0.10322 0.00758 0.00055 0.00092 -0.00081 0.00131 -0.00028
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09930 0.41488 -0.00742 0.10322 0.02801 0.00092 0.00055 0.00016 0.00131 -0.00085
-0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02797 -0.00742 0.61363 0.00416 0.00061 0.00121 -0.00142 -0.03642 -0.00044 0.00000
-0.00138 -0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.10322 0.00416 0.41911 0.00720 0.00062 0.00062 -0.00028 0.00050 -0.00048
-0.00010 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00758 0.02801 0.00061 0.00720 0.61434 -0.00094 0.00058 0.00000 -0.00075 -0.03641
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00092 0.00121 0.00062 -0.00094 -0.00003 0.00002 -0.00006 0.00002 0.00005
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 0.00055 -0.00142 0.00062 0.00058 0.00002 -0.00003 0.00007 0.00002 -0.00003
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 0.00016 -0.03642 -0.00028 0.00000 -0.00006 0.00007 0.00216 0.00003 -0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00131 0.00131 -0.00044 0.00050 -0.00075 0.00002 0.00002 0.00003 -0.00003 0.00005
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00085 0.00000 -0.00048 -0.03641 0.00005 -0.00003 -0.00000 0.00005 0.00216
max. value= 6.14E-01, min. value= -3.64E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 0.00006 0.00014 0.00000 -0.00008 -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 -0.00008 0.00008 0.00018 0.00000 -0.00011 0.00001 -0.00001 -0.00003 -0.00000 0.00002
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00007 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00340 -0.00004 -0.00011 -0.03987 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00340 -0.00000 0.00004 0.03987 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00004 -0.00004 0.00000 -0.00005 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00007 0.00011 -0.03987 0.00005 0.00000 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00007 0.03987 -0.00011 -0.00005 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19428 -0.01418 0.16908 0.03166 -0.00004 -0.00251 0.00046 0.00307 -0.00174
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.19428 0.00000 -0.03451 -0.16908 -0.00355 0.00251 0.00004 0.00173 -0.00307 0.00047
-0.00014 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01418 0.03451 -0.00000 0.01299 -0.00230 0.00013 0.00043 0.00003 -0.00160 0.00012
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16908 0.16908 -0.01299 -0.00000 0.00750 -0.00305 0.00305 0.00245 0.00000 -0.00142
0.00008 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03166 0.00355 0.00230 -0.00750 0.00000 -0.00042 0.00010 -0.00008 0.00092 -0.00003
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00251 -0.00013 0.00305 0.00042 0.00000 -0.00005 -0.00000 0.00005 -0.00002
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00251 -0.00004 -0.00043 -0.00305 -0.00010 0.00005 -0.00000 0.00002 -0.00005 0.00001
0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 -0.00173 -0.00003 -0.00245 0.00008 0.00000 -0.00002 0.00000 0.00008 -0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00307 0.00307 0.00160 -0.00000 -0.00092 -0.00005 0.00005 -0.00008 -0.00000 0.00004
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00174 -0.00047 -0.00012 0.00142 0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00000
max. value= 1.94E-01, min. value= -1.69E-01
Atom # 1 - Component magn (z)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00138 -0.00136 0.00011 -0.00136 -0.00000 -0.00004 -0.00004 -0.00000 -0.00004 0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00173 -0.00172 0.00013 -0.00172 -0.00000 0.00028 0.00028 -0.00002 0.00028 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00138 -0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41911 0.10322 -0.00831 0.10322 0.00000 0.00050 0.00062 0.00055 0.00062 -0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.41488 -0.02055 0.09930 0.02043 0.00131 0.00055 0.00065 0.00092 -0.00056
0.00011 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00831 -0.02055 0.61470 -0.02055 0.00000 0.00087 0.00021 -0.03641 0.00021 0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.09930 -0.02055 0.41488 -0.02043 0.00131 0.00092 0.00065 0.00055 0.00056
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02043 0.00000 -0.02043 0.61328 -0.00000 0.00152 0.00000 -0.00152 -0.03642
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00131 0.00087 0.00131 -0.00000 -0.00003 0.00002 -0.00005 0.00002 0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00062 0.00055 0.00021 0.00092 0.00152 0.00002 -0.00003 -0.00002 0.00002 -0.00008
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00065 -0.03641 0.00065 0.00000 -0.00005 -0.00002 0.00216 -0.00002 -0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00062 0.00092 0.00021 0.00055 -0.00152 0.00002 0.00002 -0.00002 -0.00003 0.00008
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00056 0.00000 0.00056 -0.03642 0.00000 -0.00008 -0.00000 0.00008 0.00216
max. value= 6.15E-01, min. value= -3.64E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 0.00000 0.00006 0.00016 -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 -0.00008 0.00000 0.00008 0.00021 0.00000 0.00001 -0.00000 -0.00001 -0.00004
0.00000 0.00000 -0.00000 0.00000 0.00340 0.00011 0.00004 0.03987 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 -0.00000 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00340 -0.00000 0.00000 -0.03987 -0.00004 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00011 -0.00007 0.03987 -0.00000 -0.00005 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00004 0.00000 0.00004 0.00005 -0.00000 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.03987 0.00007 0.00011 0.00507 0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.16908 -0.00000 0.16908 -0.01500 -0.00000 -0.00305 -0.00000 0.00305 0.00283
0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16908 -0.00000 -0.02033 -0.19428 -0.02811 0.00307 -0.00004 0.00127 -0.00251 0.00127
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02033 -0.00000 -0.02033 -0.00230 -0.00000 0.00030 0.00000 -0.00030 0.00006
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16908 0.19428 0.02033 0.00000 -0.02811 -0.00307 0.00251 -0.00127 0.00004 0.00127
-0.00016 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01500 0.02811 0.00230 0.02811 0.00000 -0.00185 0.00032 -0.00013 0.00032 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00307 0.00000 0.00307 0.00185 0.00000 -0.00005 0.00000 0.00005 -0.00009
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00305 0.00004 -0.00030 -0.00251 -0.00032 0.00005 0.00000 0.00002 -0.00005 0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00127 -0.00000 0.00127 0.00013 -0.00000 -0.00002 -0.00000 0.00002 -0.00000
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00305 0.00251 0.00030 -0.00004 -0.00032 -0.00005 0.00005 -0.00002 -0.00000 0.00001
0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00283 -0.00127 -0.00006 -0.00127 0.00000 0.00009 -0.00001 0.00000 -0.00001 0.00000
max. value= 1.94E-01, min. value= -1.69E-01
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.43425 -0.17620 -0.02677 -0.17620 -0.00000 0.01351 -0.00471 0.00170 -0.00471 -0.00000
-0.17620 1.43425 0.01338 -0.17620 -0.02318 -0.00471 0.01351 -0.00085 -0.00471 0.00148
-0.02677 0.01338 1.06817 0.01338 0.00000 0.00094 -0.00047 -0.06331 -0.00047 0.00000
-0.17620 -0.17620 0.01338 1.43425 0.02318 -0.00471 -0.00471 -0.00085 0.01351 -0.00148
-0.00000 -0.02318 0.00000 0.02318 1.06817 0.00000 0.00082 0.00000 -0.00082 -0.06331
0.01351 -0.00471 0.00094 -0.00471 0.00000 0.00019 -0.00006 -0.00006 -0.00006 -0.00000
-0.00471 0.01351 -0.00047 -0.00471 0.00082 -0.00006 0.00019 0.00003 -0.00006 -0.00005
0.00170 -0.00085 -0.06331 -0.00085 0.00000 -0.00006 0.00003 0.00376 0.00003 0.00000
-0.00471 -0.00471 -0.00047 0.01351 -0.00082 -0.00006 -0.00006 0.00003 0.00019 0.00005
-0.00000 0.00148 0.00000 -0.00148 -0.06331 -0.00000 -0.00005 0.00000 0.00005 0.00376
=== IMAGINARY PART:
0.00000 0.30778 -0.00000 -0.30778 -0.02613 0.00000 0.00597 0.00000 -0.00597 0.00192
-0.30778 0.00000 0.02263 0.30778 0.01306 -0.00597 0.00000 -0.00166 0.00597 -0.00096
0.00000 -0.02263 0.00000 0.02263 0.00050 -0.00000 0.00050 -0.00000 -0.00050 -0.00004
0.30778 -0.30778 -0.02263 0.00000 0.01306 0.00597 -0.00597 0.00166 0.00000 -0.00096
0.02613 -0.01306 -0.00050 -0.01306 0.00000 -0.00058 0.00029 0.00004 0.00029 -0.00000
-0.00000 0.00597 0.00000 -0.00597 0.00058 0.00000 0.00011 -0.00000 -0.00011 -0.00004
-0.00597 -0.00000 -0.00050 0.00597 -0.00029 -0.00011 0.00000 0.00003 0.00011 0.00002
-0.00000 0.00166 0.00000 -0.00166 -0.00004 0.00000 -0.00003 -0.00000 0.00003 0.00000
0.00597 -0.00597 0.00050 -0.00000 -0.00029 0.00011 -0.00011 -0.00003 0.00000 0.00002
-0.00192 0.00096 0.00004 0.00096 0.00000 0.00004 -0.00002 -0.00000 -0.00002 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.41488 0.10322 0.02797 0.09930 -0.00758 0.00055 0.00131 -0.00081 0.00092 0.00028
0.10322 0.41911 0.00416 0.10322 -0.00720 0.00062 0.00050 -0.00028 0.00062 0.00048
0.02797 0.00416 0.61363 -0.00742 -0.00061 0.00121 -0.00044 -0.03642 -0.00142 -0.00000
0.09930 0.10322 -0.00742 0.41488 -0.02801 0.00092 0.00131 0.00016 0.00055 0.00085
-0.00758 -0.00720 -0.00061 -0.02801 0.61434 0.00094 0.00075 -0.00000 -0.00058 -0.03641
0.00055 0.00062 0.00121 0.00092 0.00094 -0.00003 0.00002 -0.00006 0.00002 -0.00005
0.00131 0.00050 -0.00044 0.00131 0.00075 0.00002 -0.00003 0.00003 0.00002 -0.00005
-0.00081 -0.00028 -0.03642 0.00016 -0.00000 -0.00006 0.00003 0.00216 0.00007 0.00000
0.00092 0.00062 -0.00142 0.00055 -0.00058 0.00002 0.00002 0.00007 -0.00003 0.00003
0.00028 0.00048 -0.00000 0.00085 -0.03641 -0.00005 -0.00005 0.00000 0.00003 0.00216
=== IMAGINARY PART:
0.00000 -0.16908 0.01418 0.19428 0.03166 0.00004 -0.00307 -0.00046 0.00251 -0.00174
0.16908 0.00000 0.01299 -0.16908 0.00750 0.00305 -0.00000 -0.00245 -0.00305 -0.00142
-0.01418 -0.01299 0.00000 -0.03451 -0.00230 -0.00013 0.00160 -0.00003 -0.00043 0.00012
-0.19428 0.16908 0.03451 -0.00000 -0.00355 -0.00251 0.00307 -0.00173 -0.00004 0.00047
-0.03166 -0.00750 0.00230 0.00355 -0.00000 -0.00042 0.00092 -0.00008 0.00010 0.00003
-0.00004 -0.00305 0.00013 0.00251 0.00042 -0.00000 -0.00005 0.00000 0.00005 -0.00002
0.00307 0.00000 -0.00160 -0.00307 -0.00092 0.00005 0.00000 0.00008 -0.00005 0.00004
0.00046 0.00245 0.00003 0.00173 0.00008 -0.00000 -0.00008 -0.00000 0.00002 -0.00000
-0.00251 0.00305 0.00043 0.00004 -0.00010 -0.00005 0.00005 -0.00002 0.00000 0.00001
0.00174 0.00142 -0.00012 -0.00047 -0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.41488 0.09930 0.02797 0.10322 0.00758 0.00055 0.00092 -0.00081 0.00131 -0.00028
0.09930 0.41488 -0.00742 0.10322 0.02801 0.00092 0.00055 0.00016 0.00131 -0.00085
0.02797 -0.00742 0.61363 0.00416 0.00061 0.00121 -0.00142 -0.03642 -0.00044 0.00000
0.10322 0.10322 0.00416 0.41911 0.00720 0.00062 0.00062 -0.00028 0.00050 -0.00048
0.00758 0.02801 0.00061 0.00720 0.61434 -0.00094 0.00058 0.00000 -0.00075 -0.03641
0.00055 0.00092 0.00121 0.00062 -0.00094 -0.00003 0.00002 -0.00006 0.00002 0.00005
0.00092 0.00055 -0.00142 0.00062 0.00058 0.00002 -0.00003 0.00007 0.00002 -0.00003
-0.00081 0.00016 -0.03642 -0.00028 0.00000 -0.00006 0.00007 0.00216 0.00003 -0.00000
0.00131 0.00131 -0.00044 0.00050 -0.00075 0.00002 0.00002 0.00003 -0.00003 0.00005
-0.00028 -0.00085 0.00000 -0.00048 -0.03641 0.00005 -0.00003 -0.00000 0.00005 0.00216
=== IMAGINARY PART:
-0.00000 -0.19428 -0.01418 0.16908 0.03166 -0.00004 -0.00251 0.00046 0.00307 -0.00174
0.19428 0.00000 -0.03451 -0.16908 -0.00355 0.00251 0.00004 0.00173 -0.00307 0.00047
0.01418 0.03451 -0.00000 0.01299 -0.00230 0.00013 0.00043 0.00003 -0.00160 0.00012
-0.16908 0.16908 -0.01299 -0.00000 0.00750 -0.00305 0.00305 0.00245 0.00000 -0.00142
-0.03166 0.00355 0.00230 -0.00750 0.00000 -0.00042 0.00010 -0.00008 0.00092 -0.00003
0.00004 -0.00251 -0.00013 0.00305 0.00042 0.00000 -0.00005 -0.00000 0.00005 -0.00002
0.00251 -0.00004 -0.00043 -0.00305 -0.00010 0.00005 -0.00000 0.00002 -0.00005 0.00001
-0.00046 -0.00173 -0.00003 -0.00245 0.00008 0.00000 -0.00002 0.00000 0.00008 -0.00000
-0.00307 0.00307 0.00160 -0.00000 -0.00092 -0.00005 0.00005 -0.00008 -0.00000 0.00004
0.00174 -0.00047 -0.00012 0.00142 0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.41911 0.10322 -0.00831 0.10322 0.00000 0.00050 0.00062 0.00055 0.00062 -0.00000
0.10322 0.41488 -0.02055 0.09930 0.02043 0.00131 0.00055 0.00065 0.00092 -0.00056
-0.00831 -0.02055 0.61470 -0.02055 0.00000 0.00087 0.00021 -0.03641 0.00021 0.00000
0.10322 0.09930 -0.02055 0.41488 -0.02043 0.00131 0.00092 0.00065 0.00055 0.00056
0.00000 0.02043 0.00000 -0.02043 0.61328 -0.00000 0.00152 0.00000 -0.00152 -0.03642
0.00050 0.00131 0.00087 0.00131 -0.00000 -0.00003 0.00002 -0.00005 0.00002 0.00000
0.00062 0.00055 0.00021 0.00092 0.00152 0.00002 -0.00003 -0.00002 0.00002 -0.00008
0.00055 0.00065 -0.03641 0.00065 0.00000 -0.00005 -0.00002 0.00216 -0.00002 -0.00000
0.00062 0.00092 0.00021 0.00055 -0.00152 0.00002 0.00002 -0.00002 -0.00003 0.00008
-0.00000 -0.00056 0.00000 0.00056 -0.03642 0.00000 -0.00008 -0.00000 0.00008 0.00216
=== IMAGINARY PART:
-0.00000 -0.16908 -0.00000 0.16908 -0.01500 -0.00000 -0.00305 -0.00000 0.00305 0.00283
0.16908 -0.00000 -0.02033 -0.19428 -0.02811 0.00307 -0.00004 0.00127 -0.00251 0.00127
0.00000 0.02033 -0.00000 -0.02033 -0.00230 -0.00000 0.00030 0.00000 -0.00030 0.00006
-0.16908 0.19428 0.02033 0.00000 -0.02811 -0.00307 0.00251 -0.00127 0.00004 0.00127
0.01500 0.02811 0.00230 0.02811 0.00000 -0.00185 0.00032 -0.00013 0.00032 -0.00000
0.00000 -0.00307 0.00000 0.00307 0.00185 0.00000 -0.00005 0.00000 0.00005 -0.00009
0.00305 0.00004 -0.00030 -0.00251 -0.00032 0.00005 0.00000 0.00002 -0.00005 0.00001
0.00000 -0.00127 -0.00000 0.00127 0.00013 -0.00000 -0.00002 -0.00000 0.00002 -0.00000
-0.00305 0.00251 0.00030 -0.00004 -0.00032 -0.00005 0.00005 -0.00002 -0.00000 0.00001
-0.00283 -0.00127 -0.00006 -0.00127 0.00000 0.00009 -0.00001 0.00000 -0.00001 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.21532017E+01
local Mag. y is 0.21532017E+01
local Mag. z is 0.21532017E+01
norm of Mag. is 0.37294548E+01
(along mag axis) occ. for majority spin is = 4.63369
(along mag axis) occ. for minority spin is = 0.90423
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.78493, 0.00000) ( -0.02999, 0.05821) ( -0.01557, -0.00000) ( -0.02999, -0.05821) ( -0.00000, -0.01860) (
( -0.02999, -0.05821) ( 0.78312, -0.00000) ( -0.00298, 0.00117) ( -0.03164, 0.04733) ( -0.00169, -0.00635) (
( -0.01557, 0.00000) ( -0.00298, -0.00117) ( 0.74750, -0.00000) ( -0.00298, 0.00117) ( 0.00000, -0.00078) (
( -0.02999, 0.05821) ( -0.03164, -0.04733) ( -0.00298, -0.00117) ( 0.78312, 0.00000) ( 0.00169, -0.00635) (
( -0.00000, 0.01860) ( -0.00169, 0.00635) ( 0.00000, 0.00078) ( 0.00169, 0.00635) ( 0.74690, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.42842, 0.00000) ( -0.11732, 0.20042) ( -0.00804, 0.00000) ( -0.11732, -0.20042) ( -0.00000, -0.00440) (
( -0.11732, -0.20042) ( 0.43023, 0.00000) ( 0.01478, 0.01875) ( -0.11566, 0.21130) ( -0.01875, 0.01785) (
( -0.00804, -0.00000) ( 0.01478, -0.01875) ( 0.20144, 0.00000) ( 0.01478, 0.01875) ( -0.00000, 0.00124) (
( -0.11732, 0.20042) ( -0.11566, -0.21130) ( 0.01478, -0.01875) ( 0.43023, -0.00000) ( 0.01875, 0.01785) (
( -0.00000, 0.00440) ( -0.01875, -0.01785) ( -0.00000, -0.00124) ( 0.01875, -0.01785) ( 0.20204, -0.00000) (
Occupation matrix for component up-dwn
( 0.17644, -0.17644) ( -0.03832, -0.11311) ( 0.00574, -0.00574) ( 0.11311, 0.03832) ( 0.01024, 0.01024) (
( 0.12565, 0.02909) ( 0.17826, -0.17644) ( -0.01299, 0.00910) ( -0.02744, -0.11477) ( -0.00482, -0.00840) (
( 0.01791, -0.01791) ( 0.01676, -0.00320) ( 0.27258, -0.27258) ( 0.00320, -0.01676) ( -0.00127, -0.00127) (
( -0.02909, -0.12565) ( 0.11477, 0.02744) ( -0.00910, 0.01299) ( 0.17644, -0.17826) ( -0.00840, -0.00482) (
( -0.01708, -0.01708) ( -0.00170, -0.01550) ( 0.00075, 0.00075) ( -0.01550, -0.00170) ( 0.27288, -0.27288) (
Occupation matrix for component dwn-up
( 0.17644, 0.17644) ( 0.12565, -0.02909) ( 0.01791, 0.01791) ( -0.02909, 0.12565) ( -0.01708, 0.01708) (
( -0.03832, 0.11311) ( 0.17826, 0.17644) ( 0.01676, 0.00320) ( 0.11477, -0.02744) ( -0.00170, 0.01550) (
( 0.00574, 0.00574) ( -0.01299, -0.00910) ( 0.27258, 0.27258) ( -0.00910, -0.01299) ( 0.00075, -0.00075) (
( 0.11311, -0.03832) ( -0.02744, 0.11477) ( 0.00320, 0.01676) ( 0.17644, 0.17826) ( -0.01550, 0.00170) (
( 0.01024, -0.01024) ( -0.00482, 0.00840) ( -0.00127, 0.00127) ( -0.00840, 0.00482) ( 0.27288, 0.27288) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.78451, 0.00000) ( 0.01813, 0.01813) ( 0.00000, -0.01045) ( -0.04177, 0.04177) ( -0.01901, -0.00000) (
( 0.01813, -0.01813) ( 0.73578, 0.00000) ( -0.00293, -0.00293) ( 0.00000, 0.03164) ( -0.01009, 0.01009) (
( 0.00000, 0.01045) ( -0.00293, 0.00293) ( 0.74750, -0.00000) ( 0.00128, 0.00128) ( -0.00000, -0.01156) (
( -0.04177, -0.04177) ( 0.00000, -0.03164) ( 0.00128, -0.00128) ( 0.83045, 0.00000) ( 0.04643, 0.04643) (
( -0.01901, 0.00000) ( -0.01009, -0.01009) ( -0.00000, 0.01156) ( 0.04643, -0.04643) ( 0.74732, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.31963, -0.00000) ( 0.04200, 0.04200) ( -0.00000, -0.00656) ( -0.17717, 0.17717) ( -0.11319, -0.00000) (
( 0.04200, -0.04200) ( 0.21893, -0.00000) ( -0.00280, -0.00280) ( 0.00000, 0.11566) ( -0.04110, 0.04110) (
( -0.00000, 0.00656) ( -0.00280, 0.00280) ( 0.20144, 0.00000) ( -0.02371, -0.02371) ( 0.00000, -0.00481) (
( -0.17717, -0.17717) ( 0.00000, -0.11566) ( -0.02371, 0.02371) ( 0.64154, -0.00000) ( 0.14057, 0.14057) (
( -0.11319, 0.00000) ( -0.04110, -0.04110) ( 0.00000, 0.00481) ( 0.14057, -0.14057) ( 0.31083, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.21100, -0.21100) ( -0.05383, 0.00000) ( 0.00459, 0.00459) ( 0.00000, -0.11141) ( 0.05164, -0.05164) (
( 0.00000, 0.02427) ( 0.24845, -0.24845) ( -0.01287, 0.00000) ( -0.04276, -0.04276) ( 0.00000, -0.03391) (
( -0.01356, -0.01356) ( 0.00000, -0.02370) ( 0.27258, -0.27258) ( -0.00453, 0.00000) ( 0.01177, 0.01177) (
( 0.13405, -0.00000) ( 0.04457, 0.04457) ( 0.00000, -0.01837) ( 0.10625, -0.10625) ( -0.11724, 0.00000) (
( 0.04480, -0.04480) ( 0.02282, 0.00000) ( -0.00353, -0.00353) ( 0.00000, 0.11481) ( 0.23832, -0.23832) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.21100, 0.21100) ( 0.00000, -0.02427) ( -0.01356, 0.01356) ( 0.13405, 0.00000) ( 0.04480, 0.04480) (
( -0.05383, -0.00000) ( 0.24845, 0.24845) ( 0.00000, 0.02370) ( 0.04457, -0.04457) ( 0.02282, -0.00000) (
( 0.00459, -0.00459) ( -0.01287, 0.00000) ( 0.27258, 0.27258) ( 0.00000, 0.01837) ( -0.00353, 0.00353) (
( 0.00000, 0.11141) ( -0.04276, 0.04276) ( -0.00453, 0.00000) ( 0.10625, 0.10625) ( 0.00000, -0.11481) (
( 0.05164, 0.05164) ( 0.00000, 0.03391) ( 0.01177, -0.01177) ( -0.11724, 0.00000) ( 0.23832, 0.23832) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.714, -0.000) ( -0.077, -0.077) ( 0.000, 0.105) ( -0.083, 0.083) ( -0.170, 0.170) ( -0.194, -0.000) ( 0.056, 0.056) ( -0.000, 0.111) ( 0.022, -0.022) ( 0.027, -0.000) (
( -0.077, 0.077) ( 0.535, 0.000) ( -0.096, -0.096) ( -0.000, 0.027) ( -0.000, -0.015) ( -0.179, 0.179) ( -0.259, -0.000) ( 0.147, 0.147) ( -0.000, -0.001) ( 0.006, -0.006) (
( -0.000, -0.105) ( -0.096, 0.096) ( 0.688, -0.000) ( 0.054, 0.054) ( -0.129, -0.129) ( 0.000, -0.031) ( -0.168, 0.168) ( -0.053, -0.000) ( 0.118, 0.118) ( 0.000, -0.082) (
( -0.083, -0.083) ( 0.000, -0.027) ( 0.054, -0.054) ( 0.509, -0.000) ( -0.161, 0.000) ( -0.022, -0.022) ( 0.000, 0.038) ( 0.057, -0.057) ( -0.278, -0.000) ( 0.192, 0.192) (
( -0.170, -0.170) ( -0.000, 0.015) ( -0.129, 0.129) ( -0.161, -0.000) ( 0.320, -0.000) ( 0.132, 0.132) ( -0.000, -0.020) ( -0.123, 0.123) ( 0.069, -0.000) ( 0.045, 0.045) (
( -0.194, -0.000) ( -0.179, -0.179) ( -0.000, 0.031) ( -0.022, 0.022) ( 0.132, -0.132) ( 0.289, -0.000) ( 0.145, 0.145) ( 0.000, 0.047) ( 0.013, -0.013) ( 0.012, -0.000) (
( 0.056, -0.056) ( -0.259, -0.000) ( -0.168, -0.168) ( 0.000, -0.038) ( 0.000, 0.020) ( 0.145, -0.145) ( 0.403, 0.000) ( 0.133, 0.133) ( 0.000, 0.019) ( -0.009, 0.009) (
( -0.000, -0.111) ( 0.147, -0.147) ( -0.053, -0.000) ( 0.057, 0.057) ( -0.123, -0.123) ( 0.000, -0.047) ( 0.133, -0.133) ( 0.701, -0.000) ( 0.105, 0.105) ( -0.000, -0.082) (
( 0.022, 0.022) ( 0.000, 0.001) ( 0.118, -0.118) ( -0.278, 0.000) ( 0.069, -0.000) ( 0.013, 0.013) ( 0.000, -0.019) ( 0.105, -0.105) ( 0.633, 0.000) ( 0.148, 0.148) (
( 0.027, -0.000) ( 0.006, 0.006) ( 0.000, 0.082) ( 0.192, -0.192) ( 0.045, -0.045) ( 0.012, 0.000) ( -0.009, -0.009) ( -0.000, 0.082) ( 0.148, -0.148) ( 0.747, 0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.971E-16; max= 41.566E-15
0.0000 0.0000 0.0000 1 4.15665E-14 kpt; spin; max resid(k); each band:
1.81E-16 5.18E-17 5.17E-17 5.24E-17 5.77E-17 5.71E-17 5.73E-20 7.44E-20
1.12E-18 1.09E-18 8.35E-16 5.90E-15 3.01E-16 1.02E-15 2.80E-14 1.04E-15
4.16E-14 1.71E-16 7.28E-16 1.49E-15 1.11E-18 3.71E-19 4.62E-19 5.18E-19
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 6.7316E-29; max dE/dt= 6.7316E-29; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t78o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.34489 Average Vxc (hartree)= -0.52213
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.81776 -2.81775 -1.61727 -1.61727 -1.56396 -1.56396 -1.55190 -1.55190
0.02272 0.02274 0.13733 0.17329 0.17343 0.19933 0.20152 0.29039
0.41880 0.42780 0.50056 0.50530 1.20854 1.20854 1.20855 1.20855
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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8086E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7152E+00 at reduced coord. 0.0000 0.0000 0.9583
) Minimum= 3.0212E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0212E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 3.9510E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8160E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4331E-04 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 3.4331E-04 at reduced coord. 0.5000 0.2500 0.7500
Integrated= 2.3043E+00
y component of magnetization [el/Bohr^3]
) Maximum= 3.9510E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8160E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4331E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.4331E-04 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3043E+00
z component of magnetization [el/Bohr^3]
) Maximum= 3.9510E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8160E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4331E-04 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= 3.4331E-04 at reduced coord. 0.2500 0.7500 0.5000
Integrated= 2.3043E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 6.8433E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.6094E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 5.9580E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 5.9580E-04 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 3.9916E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.8843E-01 at reduced coord. 0.6250 0.6250 0.6250
)Next maximum= 4.8843E-01 at reduced coord. 0.3750 0.3750 0.3750
) Minimum= 1.9721E-02 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 1.9721E-02 at reduced coord. 0.7500 0.2500 0.5000
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 8.37307115452445E+00
hartree : 2.40436043038926E+01
xc : -1.16192429453160E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.94132648677292E+01
spherical_terms : 3.72328777340451E+00
internal : -1.24791491132200E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy : -1.24791491132200E+02
total_energy_eV : -3.39574916766007E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.38810282107999E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.03983805107233E+01
spherical_terms : -1.06131358610171E+01
internal : -1.24791491133516E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy_dc : -1.24791491133516E+02
total_energy_dc_eV : -3.39574916769590E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.11527845E-04 sigma(3 2)= -8.34761042E-04
sigma(2 2)= -2.11527845E-04 sigma(3 1)= -8.34761042E-04
sigma(3 3)= -2.11527845E-04 sigma(2 1)= -8.34761042E-04
-Cartesian components of stress tensor (GPa) [Pressure= 6.2234E+00 GPa]
- sigma(1 1)= -6.22336303E+00 sigma(3 2)= -2.45595136E+01
- sigma(2 2)= -6.22336303E+00 sigma(3 1)= -2.45595136E+01
- sigma(3 3)= -6.22336303E+00 sigma(2 1)= -2.45595136E+01
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL with no spin polarization in the xc functional (no use of occupation matrix) - experimental
Magnetic DC : option_interaction = 1
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 31, nline: 12, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -124.00233348028 -1.240E+02 3.761E+00 1.498E+01
ETOT 2 -124.73426002352 -7.319E-01 1.703E-04 8.391E+00
ETOT 3 -124.78821338145 -5.395E-02 1.065E-02 7.067E-01
ETOT 4 -124.78924078468 -1.027E-03 1.107E-03 2.154E-01
ETOT 5 -124.79047473835 -1.234E-03 1.183E-03 1.556E-02
ETOT 6 -124.79102060043 -5.459E-04 3.992E-04 4.648E-03
ETOT 7 -124.79128641252 -2.658E-04 3.865E-04 1.162E-03
ETOT 8 -124.79142214144 -1.357E-04 2.752E-04 2.823E-04
ETOT 9 -124.79145504070 -3.290E-05 2.453E-05 2.710E-04
ETOT 10 -124.79146804414 -1.300E-05 6.528E-06 8.968E-05
ETOT 11 -124.79148661853 -1.857E-05 2.330E-04 2.432E-05
ETOT 12 -124.79148879822 -2.180E-06 7.021E-07 8.225E-06
ETOT 13 -124.79149078324 -1.985E-06 2.904E-05 1.038E-06
ETOT 14 -124.79149098274 -1.995E-07 5.031E-08 1.014E-06
ETOT 15 -124.79149105258 -6.984E-08 2.181E-07 3.994E-07
ETOT 16 -124.79149110701 -5.443E-08 1.009E-06 3.304E-07
ETOT 17 -124.79149112226 -1.525E-08 9.401E-09 1.041E-07
ETOT 18 -124.79149112871 -6.452E-09 7.382E-08 7.166E-08
ETOT 19 -124.79149113285 -4.142E-09 3.387E-08 5.968E-08
ETOT 20 -124.79149113315 -2.903E-10 1.765E-09 3.384E-08
ETOT 21 -124.79149113323 -8.077E-11 2.625E-09 1.967E-09
ETOT 22 -124.79149113349 -2.653E-10 1.032E-09 7.278E-10
ETOT 23 -124.79149113354 -4.550E-11 3.133E-10 4.734E-10
ETOT 24 -124.79149113351 2.761E-11 4.040E-11 1.427E-11
ETOT 25 -124.79149113351 -1.890E-12 1.817E-11 1.190E-11
ETOT 26 -124.79149113352 -4.803E-12 5.722E-14 1.411E-12
ETOT 27 -124.79149113352 -3.411E-13 5.529E-13 3.347E-13
ETOT 28 -124.79149113352 -3.979E-13 1.612E-14 9.366E-14
ETOT 29 -124.79149113352 1.421E-13 1.035E-14 3.577E-14
ETOT 30 -124.79149113352 8.527E-14 1.435E-14 1.374E-14
ETOT 31 -124.79149113352 -1.421E-13 1.494E-14 3.832E-15
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.11527742E-04 sigma(3 2)= -8.34761105E-04
sigma(2 2)= -2.11527742E-04 sigma(3 1)= -8.34761105E-04
sigma(3 3)= -2.11527742E-04 sigma(2 1)= -8.34761105E-04
scprqt: WARNING -
nstep= 31 was not enough SCF cycles to converge;
density residual= 3.832E-15 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: -1.421E-13, res2: 3.832E-15, residm: 1.494E-14, diffor: null, }
etotal : -1.24791491E+02
entropy : 0.00000000E+00
fermie : 3.44894755E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.11527742E-04, -8.34761105E-04, -8.34761105E-04, ]
- [ -8.34761105E-04, -2.11527742E-04, -8.34761105E-04, ]
- [ -8.34761105E-04, -8.34761105E-04, -2.11527742E-04, ]
pressure_GPa: 6.2234E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.01261 14.178770 2.153003 2.153003 2.153003
---------------------------------------------------------------------
Total magnetization (spheres) 2.153003 2.153003 2.153003
Total magnetization (exact) 2.304339 2.304339 2.304339
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.760639433379920
Compensation charge over fine fft grid = 9.760628320007193
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.04639 0.23847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00601 -0.00601 0.00000 -0.00601 0.00000 0.00539 0.00539 0.00000 0.00539 0.00000
0.23847 0.07155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00084 0.00000 0.00084 0.00000 -0.00065 -0.00065 0.00000 -0.00065 0.00000
0.00000 0.00000 -1.56271 -0.00579 -0.00579 0.06825 0.00066 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -1.56271 -0.00579 0.00066 0.06825 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -0.00579 -1.56271 0.00066 0.00066 0.06825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06825 0.00066 0.00066 0.02144 -0.00006 -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 0.00066 0.06825 0.00066 -0.00006 0.02144 -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 0.00066 0.00066 0.06825 -0.00006 -0.00006 0.02144 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15206 -0.00453 0.00864 -0.00453 0.00000 -0.31082 0.00355 -0.00437 0.00355 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00453 -0.15169 -0.00216 -0.00401 0.00518 0.00355 -0.31095 0.00144 0.00337 -0.00300
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00864 -0.00216 -0.15293 -0.00216 0.00000 -0.00437 0.00144 -0.30931 0.00144 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00453 -0.00401 -0.00216 -0.15169 -0.00518 0.00355 0.00337 0.00144 -0.31095 0.00300
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00518 0.00000 -0.00518 -0.15279 0.00000 -0.00300 0.00000 0.00300 -0.30936
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.31082 0.00355 -0.00437 0.00355 0.00000 0.73759 -0.00312 0.00662 -0.00312 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00355 -0.31095 0.00144 0.00337 -0.00300 -0.00312 0.73788 -0.00157 -0.00270 0.00387
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00437 0.00144 -0.30931 0.00144 0.00000 0.00662 -0.00157 0.73694 -0.00157 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00355 0.00337 0.00144 -0.31095 0.00300 -0.00312 -0.00270 -0.00157 0.73788 -0.00387
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00300 0.00000 0.00300 -0.30936 0.00000 0.00387 0.00000 -0.00387 0.73705
max. value= 7.38E-01, min. value= -2.05E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.01850 0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00273 -0.00000 -0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00884 -0.00000 -0.00884 -0.00440 -0.00000 -0.00303 -0.00000 0.00303 0.00295
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00884 -0.00000 -0.00100 0.00574 -0.00156 0.00303 -0.00000 0.00034 -0.00124 0.00054
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 -0.00000 -0.00100 -0.00011 -0.00000 -0.00034 -0.00000 0.00034 0.00004
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00884 -0.00574 0.00100 -0.00000 -0.00156 -0.00303 0.00124 -0.00034 -0.00000 0.00054
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00440 0.00156 0.00011 0.00156 -0.00000 -0.00295 -0.00054 -0.00004 -0.00054 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00303 0.00000 0.00303 0.00295 -0.00000 0.00713 -0.00000 -0.00713 -0.00424
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00303 0.00000 0.00034 -0.00124 0.00054 -0.00713 -0.00000 -0.00081 0.00429 -0.00126
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00034 0.00004 0.00000 0.00081 -0.00000 -0.00081 -0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00303 0.00124 -0.00034 0.00000 0.00054 0.00713 -0.00429 0.00081 -0.00000 -0.00126
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00295 -0.00054 -0.00004 -0.00054 0.00000 0.00424 0.00126 0.00009 0.00126 -0.00000
max. value= 1.85E-02, min. value= -8.84E-03
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.04639 0.23847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00601 -0.00601 0.00000 -0.00601 0.00000 0.00539 0.00539 0.00000 0.00539 0.00000
0.23847 0.07155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00084 0.00000 0.00084 0.00000 -0.00065 -0.00065 0.00000 -0.00065 0.00000
0.00000 0.00000 -1.56271 -0.00579 -0.00579 0.06825 0.00066 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -1.56271 -0.00579 0.00066 0.06825 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -0.00579 -1.56271 0.00066 0.00066 0.06825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06825 0.00066 0.00066 0.02144 -0.00006 -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 0.00066 0.06825 0.00066 -0.00006 0.02144 -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 0.00066 0.00066 0.06825 -0.00006 -0.00006 0.02144 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03291 0.01317 0.00821 0.01317 0.00000 -0.35163 -0.00251 -0.00422 -0.00251 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01317 -0.03328 -0.00627 0.01265 0.00942 -0.00251 -0.35151 0.00285 -0.00233 -0.00444
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00821 -0.00627 0.00607 -0.00627 0.00000 -0.00422 0.00285 -0.36378 0.00285 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01317 0.01265 -0.00627 -0.03328 -0.00942 -0.00251 -0.00233 0.00285 -0.35151 0.00444
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00942 0.00000 -0.00942 0.00593 0.00000 -0.00444 0.00000 0.00444 -0.36373
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35163 -0.00251 -0.00422 -0.00251 0.00000 0.83371 0.01116 0.00627 0.01116 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 -0.35151 0.00285 -0.00233 -0.00444 0.01116 0.83341 -0.00488 0.01073 0.00729
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00422 0.00285 -0.36378 0.00285 0.00000 0.00627 -0.00488 0.86522 -0.00488 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 -0.00233 0.00285 -0.35151 0.00444 0.01116 0.01073 -0.00488 0.83341 -0.00729
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00444 0.00000 0.00444 -0.36373 0.00000 0.00729 0.00000 -0.00729 0.86510
max. value= 8.65E-01, min. value= -2.05E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00273 -0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.02973 -0.00000 -0.02973 0.00576 -0.00000 -0.01018 -0.00000 0.01018 -0.00342
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02973 -0.00000 -0.00017 0.03283 0.00089 0.01018 -0.00000 0.00006 -0.01197 -0.00030
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00000 -0.00017 0.00017 -0.00000 -0.00006 -0.00000 0.00006 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02973 -0.03283 0.00017 -0.00000 0.00089 -0.01018 0.01197 -0.00006 -0.00000 -0.00030
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00576 -0.00089 -0.00017 -0.00089 -0.00000 0.00342 0.00030 0.00006 0.00030 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01018 0.00000 0.01018 -0.00342 -0.00000 0.02399 -0.00000 -0.02399 0.00533
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01018 0.00000 0.00006 -0.01197 -0.00030 -0.02399 -0.00000 -0.00014 0.02683 0.00072
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00014 -0.00000 -0.00014 0.00014
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01018 0.01197 -0.00006 0.00000 -0.00030 0.02399 -0.02683 0.00014 -0.00000 0.00072
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00342 0.00030 0.00006 0.00030 0.00000 -0.00533 -0.00072 -0.00014 -0.00072 -0.00000
max. value= 2.97E-02, min. value= -3.28E-02
Atom # 1 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.01850 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.01850 0.00000 0.00000 0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05920 -0.02239 -0.00371 0.00212 0.00169 0.02028 0.00839 0.00127 -0.00073 -0.00058
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00469 -0.05957 -0.00138 -0.01930 0.00044 -0.00233 0.02041 0.00047 0.00661 -0.00015
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00200 0.00116 -0.07940 0.00520 -0.00008 0.00069 -0.00040 0.02720 -0.00304 0.00003
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01877 0.00160 -0.00359 -0.05920 0.00537 0.00643 -0.00055 0.00248 0.02028 -0.00256
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00007 0.00020 0.00030 -0.07947 0.00009 0.00002 -0.00007 0.00062 0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02028 0.00839 0.00127 -0.00073 -0.00058 -0.04776 -0.01841 -0.00299 0.00171 0.00137
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00233 0.02041 0.00047 0.00661 -0.00015 0.00413 -0.04806 -0.00111 -0.01557 0.00035
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 -0.00040 0.02720 -0.00304 0.00003 -0.00162 0.00094 -0.06405 0.00480 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00643 -0.00055 0.00248 0.02028 -0.00256 -0.01515 0.00129 -0.00349 -0.04776 0.00468
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 -0.00007 0.00062 0.02722 -0.00020 -0.00005 0.00016 -0.00011 -0.06411
max. value= 2.72E-02, min. value= -7.95E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00273 0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05920 -0.00212 0.00371 0.02239 0.00169 -0.02028 0.00073 -0.00127 -0.00839 -0.00058
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01877 0.05920 0.00359 -0.00160 0.00537 -0.00643 -0.02028 -0.00248 0.00055 -0.00256
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00200 -0.00520 0.07940 -0.00116 -0.00008 -0.00069 0.00304 -0.02720 0.00040 0.00003
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00469 0.01930 0.00138 0.05957 0.00044 0.00233 -0.00661 -0.00047 -0.02041 -0.00015
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00030 0.00020 -0.00007 0.07947 0.00009 0.00062 -0.00007 0.00002 -0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02028 0.00073 -0.00127 -0.00839 -0.00058 0.04776 -0.00171 0.00299 0.01841 0.00137
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00643 -0.02028 -0.00248 0.00055 -0.00256 0.01515 0.04776 0.00349 -0.00129 0.00468
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 0.00304 -0.02720 0.00040 0.00003 0.00162 -0.00480 0.06405 -0.00094 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00233 -0.00661 -0.00047 -0.02041 -0.00015 -0.00413 0.01557 0.00111 0.04806 0.00035
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00062 -0.00007 0.00002 -0.02722 -0.00020 -0.00011 0.00016 -0.00005 0.06411
max. value= 7.95E-02, min. value= -2.72E-02
Atom # 1 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01850 0.00000 0.00000 0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.01850 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05920 0.00469 -0.00200 -0.01877 -0.00025 0.02028 -0.00233 0.00069 0.00643 0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02239 -0.05957 0.00116 0.00160 -0.00007 0.00839 0.02041 -0.00040 -0.00055 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00371 -0.00138 -0.07940 -0.00359 0.00020 0.00127 0.00047 0.02720 0.00248 -0.00007
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00212 -0.01930 0.00520 -0.05920 0.00030 -0.00073 0.00661 -0.00304 0.02028 0.00062
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00169 0.00044 -0.00008 0.00537 -0.07947 -0.00058 -0.00015 0.00003 -0.00256 0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02028 -0.00233 0.00069 0.00643 0.00009 -0.04776 0.00413 -0.00162 -0.01515 -0.00020
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00839 0.02041 -0.00040 -0.00055 0.00002 -0.01841 -0.04806 0.00094 0.00129 -0.00005
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00127 0.00047 0.02720 0.00248 -0.00007 -0.00299 -0.00111 -0.06405 -0.00349 0.00016
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 0.00661 -0.00304 0.02028 0.00062 0.00171 -0.01557 0.00480 -0.04776 -0.00011
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00058 -0.00015 0.00003 -0.00256 0.02722 0.00137 0.00035 -0.00006 0.00468 -0.06411
max. value= 2.72E-02, min. value= -7.95E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00273 0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05920 -0.01877 -0.00200 0.00469 0.00025 0.02028 0.00643 0.00069 -0.00233 -0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00212 -0.05920 0.00520 -0.01930 -0.00030 -0.00073 0.02028 -0.00304 0.00661 -0.00062
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00371 -0.00359 -0.07940 -0.00138 -0.00020 0.00127 0.00248 0.02720 0.00047 0.00007
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02239 0.00160 0.00116 -0.05957 0.00007 0.00839 -0.00055 -0.00040 0.02041 -0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00169 -0.00537 0.00008 -0.00044 -0.07947 0.00058 0.00256 -0.00003 0.00015 0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02028 0.00643 0.00069 -0.00233 -0.00009 -0.04776 -0.01515 -0.00162 0.00413 0.00020
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 0.02028 -0.00304 0.00661 -0.00062 0.00171 -0.04776 0.00480 -0.01557 0.00011
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00127 0.00248 0.02720 0.00047 0.00007 -0.00299 -0.00349 -0.06405 -0.00111 -0.00016
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00839 -0.00055 -0.00040 0.02041 -0.00002 -0.01841 0.00129 0.00094 -0.04806 0.00005
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 0.00256 -0.00003 0.00015 0.02722 -0.00137 -0.00468 0.00006 -0.00035 -0.06411
max. value= 2.72E-02, min. value= -7.95E-02
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
1.99559 -0.04722 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00224 0.00224 0.00000 0.00224 -0.00000 -0.00177 -0.00177 -0.00000 -0.00177 -0.00000
-0.04722 3.60546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00677 0.00677 0.00000 0.00677 0.00000 0.00760 0.00760 0.00000 0.00760 0.00000
0.00000 0.00000 1.99930 -0.00015 -0.00015 -0.10674 -0.00235 -0.00235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00015 1.99930 -0.00015 -0.00235 -0.10674 -0.00235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00015 -0.00015 1.99930 -0.00235 -0.00235 -0.10674 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.10674 -0.00235 -0.00235 0.00731 0.00026 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00235 -0.10674 -0.00235 0.00026 0.00731 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00235 -0.00235 -0.10674 0.00026 0.00026 0.00731 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00224 0.00677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.43425 -0.17620 -0.02677 -0.17620 -0.00000 0.01351 -0.00471 0.00170 -0.00471 -0.00000
0.00224 0.00677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17620 1.43425 0.01338 -0.17620 -0.02318 -0.00471 0.01351 -0.00085 -0.00471 0.00148
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02677 0.01338 1.06817 0.01338 0.00000 0.00094 -0.00047 -0.06331 -0.00047 0.00000
0.00224 0.00677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17620 -0.17620 0.01338 1.43425 0.02318 -0.00471 -0.00471 -0.00085 0.01351 -0.00148
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.02318 0.00000 0.02318 1.06817 0.00000 0.00082 0.00000 -0.00082 -0.06331
-0.00177 0.00760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01351 -0.00471 0.00094 -0.00471 0.00000 0.00019 -0.00006 -0.00006 -0.00006 0.00000
-0.00177 0.00760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00471 0.01351 -0.00047 -0.00471 0.00082 -0.00006 0.00019 0.00003 -0.00006 -0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00170 -0.00085 -0.06331 -0.00085 0.00000 -0.00006 0.00003 0.00376 0.00003 0.00000
-0.00177 0.00760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00471 -0.00471 -0.00047 0.01351 -0.00082 -0.00006 -0.00006 0.00003 0.00019 0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00148 0.00000 -0.00148 -0.06331 0.00000 -0.00005 0.00000 0.00005 0.00376
max. value= 3.61E+00, min. value= -1.76E-01
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30778 -0.00000 -0.30778 -0.02613 0.00000 0.00597 0.00000 -0.00597 0.00192
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30778 -0.00000 0.02263 0.30778 0.01306 -0.00597 0.00000 -0.00166 0.00597 -0.00096
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02263 0.00000 0.02263 0.00050 -0.00000 0.00050 -0.00000 -0.00050 -0.00004
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30778 -0.30778 -0.02263 -0.00000 0.01306 0.00597 -0.00597 0.00166 0.00000 -0.00096
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02613 -0.01306 -0.00050 -0.01306 0.00000 -0.00058 0.00029 0.00004 0.00029 0.00000
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00597 0.00000 -0.00597 0.00058 0.00000 0.00011 -0.00000 -0.00011 -0.00004
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00597 -0.00000 -0.00050 0.00597 -0.00029 -0.00011 0.00000 0.00003 0.00011 0.00002
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00166 0.00000 -0.00166 -0.00004 0.00000 -0.00003 -0.00000 0.00003 0.00000
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00597 -0.00597 0.00050 -0.00000 -0.00029 0.00011 -0.00011 -0.00003 -0.00000 0.00002
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00192 0.00096 0.00004 0.00096 -0.00000 0.00004 -0.00002 -0.00000 -0.00002 -0.00000
max. value= 3.08E-01, min. value= -3.08E-01
Atom # 1 - Component magn (x)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00136 -0.00138 -0.00006 -0.00136 0.00010 -0.00004 -0.00004 0.00000 -0.00004 -0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00172 -0.00173 -0.00007 -0.00172 0.00011 0.00028 0.00028 0.00001 0.00028 -0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41488 0.10322 0.02797 0.09930 -0.00758 0.00055 0.00131 -0.00081 0.00092 0.00028
-0.00138 -0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.41911 0.00416 0.10322 -0.00720 0.00062 0.00050 -0.00028 0.00062 0.00048
-0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02797 0.00416 0.61363 -0.00742 -0.00061 0.00121 -0.00044 -0.03642 -0.00142 -0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09930 0.10322 -0.00742 0.41488 -0.02801 0.00092 0.00131 0.00016 0.00055 0.00085
0.00010 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00758 -0.00720 -0.00061 -0.02801 0.61434 0.00094 0.00075 -0.00000 -0.00058 -0.03641
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00062 0.00121 0.00092 0.00094 -0.00003 0.00002 -0.00006 0.00002 -0.00005
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00131 0.00050 -0.00044 0.00131 0.00075 0.00002 -0.00003 0.00003 0.00002 -0.00005
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 -0.00028 -0.03642 0.00016 -0.00000 -0.00006 0.00003 0.00216 0.00007 0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 0.00062 -0.00142 0.00055 -0.00058 0.00002 0.00002 0.00007 -0.00003 0.00003
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00048 -0.00000 0.00085 -0.03641 -0.00005 -0.00005 0.00000 0.00003 0.00216
max. value= 6.14E-01, min. value= -3.64E-02
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00000 -0.00014 -0.00006 -0.00008 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 0.00008 -0.00000 -0.00018 -0.00008 -0.00011 -0.00001 0.00000 0.00003 0.00001 0.00002
0.00000 0.00000 0.00000 -0.00340 -0.00000 -0.00011 -0.03987 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00340 -0.00000 0.00000 0.03987 0.00011 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00007 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00011 -0.03987 0.00007 0.00000 0.00507 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.03987 -0.00011 -0.00007 -0.00507 -0.00000 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00005 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.16908 0.01418 0.19428 0.03166 0.00004 -0.00307 -0.00046 0.00251 -0.00174
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16908 0.00000 0.01299 -0.16908 0.00750 0.00305 -0.00000 -0.00245 -0.00305 -0.00142
0.00014 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01418 -0.01299 0.00000 -0.03451 -0.00230 -0.00013 0.00160 -0.00003 -0.00043 0.00012
0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19428 0.16908 0.03451 0.00000 -0.00355 -0.00251 0.00307 -0.00173 -0.00004 0.00047
0.00008 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03166 -0.00750 0.00230 0.00355 -0.00000 -0.00042 0.00092 -0.00008 0.00010 0.00003
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00305 0.00013 0.00251 0.00042 0.00000 -0.00005 0.00000 0.00005 -0.00002
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00307 0.00000 -0.00160 -0.00307 -0.00092 0.00005 -0.00000 0.00008 -0.00005 0.00004
-0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00245 0.00003 0.00173 0.00008 -0.00000 -0.00008 -0.00000 0.00002 -0.00000
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 0.00305 0.00043 0.00004 -0.00010 -0.00005 0.00005 -0.00002 -0.00000 0.00001
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00174 0.00142 -0.00012 -0.00047 -0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00000
max. value= 1.69E-01, min. value= -1.94E-01
Atom # 1 - Component magn (y)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00136 -0.00136 -0.00006 -0.00138 -0.00010 -0.00004 -0.00004 0.00000 -0.00004 0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00172 -0.00172 -0.00007 -0.00173 -0.00011 0.00028 0.00028 0.00001 0.00028 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41488 0.09930 0.02797 0.10322 0.00758 0.00055 0.00092 -0.00081 0.00131 -0.00028
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09930 0.41488 -0.00742 0.10322 0.02801 0.00092 0.00055 0.00016 0.00131 -0.00085
-0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02797 -0.00742 0.61363 0.00416 0.00061 0.00121 -0.00142 -0.03642 -0.00044 0.00000
-0.00138 -0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.10322 0.00416 0.41911 0.00720 0.00062 0.00062 -0.00028 0.00050 -0.00048
-0.00010 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00758 0.02801 0.00061 0.00720 0.61434 -0.00094 0.00058 0.00000 -0.00075 -0.03641
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00092 0.00121 0.00062 -0.00094 -0.00003 0.00002 -0.00006 0.00002 0.00005
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 0.00055 -0.00142 0.00062 0.00058 0.00002 -0.00003 0.00007 0.00002 -0.00003
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 0.00016 -0.03642 -0.00028 0.00000 -0.00006 0.00007 0.00216 0.00003 -0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00131 0.00131 -0.00044 0.00050 -0.00075 0.00002 0.00002 0.00003 -0.00003 0.00005
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00085 0.00000 -0.00048 -0.03641 0.00005 -0.00003 -0.00000 0.00005 0.00216
max. value= 6.14E-01, min. value= -3.64E-02
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 0.00006 0.00014 0.00000 -0.00008 -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 -0.00008 0.00008 0.00018 0.00000 -0.00011 0.00001 -0.00001 -0.00003 -0.00000 0.00002
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00007 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00340 -0.00004 -0.00011 -0.03987 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00340 -0.00000 0.00004 0.03987 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00004 -0.00004 -0.00000 -0.00005 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00007 0.00011 -0.03987 0.00005 0.00000 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00007 0.03987 -0.00011 -0.00005 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19428 -0.01418 0.16908 0.03166 -0.00004 -0.00251 0.00046 0.00307 -0.00174
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.19428 -0.00000 -0.03451 -0.16908 -0.00355 0.00251 0.00004 0.00173 -0.00307 0.00047
-0.00014 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01418 0.03451 -0.00000 0.01299 -0.00230 0.00013 0.00043 0.00003 -0.00160 0.00012
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16908 0.16908 -0.01299 -0.00000 0.00750 -0.00305 0.00305 0.00245 0.00000 -0.00142
0.00008 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03166 0.00355 0.00230 -0.00750 0.00000 -0.00042 0.00010 -0.00008 0.00092 -0.00003
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00251 -0.00013 0.00305 0.00042 -0.00000 -0.00005 -0.00000 0.00005 -0.00002
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00251 -0.00004 -0.00043 -0.00305 -0.00010 0.00005 0.00000 0.00002 -0.00005 0.00001
0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 -0.00173 -0.00003 -0.00245 0.00008 0.00000 -0.00002 0.00000 0.00008 -0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00307 0.00307 0.00160 -0.00000 -0.00092 -0.00005 0.00005 -0.00008 0.00000 0.00004
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00174 -0.00047 -0.00012 0.00142 0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00000
max. value= 1.94E-01, min. value= -1.69E-01
Atom # 1 - Component magn (z)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00138 -0.00136 0.00011 -0.00136 -0.00000 -0.00004 -0.00004 -0.00000 -0.00004 0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00173 -0.00172 0.00013 -0.00172 -0.00000 0.00028 0.00028 -0.00002 0.00028 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00138 -0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41911 0.10322 -0.00831 0.10322 0.00000 0.00050 0.00062 0.00055 0.00062 -0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.41488 -0.02055 0.09930 0.02043 0.00131 0.00055 0.00065 0.00092 -0.00056
0.00011 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00831 -0.02055 0.61470 -0.02055 0.00000 0.00087 0.00021 -0.03641 0.00021 0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.09930 -0.02055 0.41488 -0.02043 0.00131 0.00092 0.00065 0.00055 0.00056
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02043 0.00000 -0.02043 0.61328 -0.00000 0.00152 0.00000 -0.00152 -0.03642
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00131 0.00087 0.00131 -0.00000 -0.00003 0.00002 -0.00005 0.00002 -0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00062 0.00055 0.00021 0.00092 0.00152 0.00002 -0.00003 -0.00002 0.00002 -0.00008
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00065 -0.03641 0.00065 0.00000 -0.00005 -0.00002 0.00216 -0.00002 0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00062 0.00092 0.00021 0.00055 -0.00152 0.00002 0.00002 -0.00002 -0.00003 0.00008
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00056 0.00000 0.00056 -0.03642 -0.00000 -0.00008 0.00000 0.00008 0.00216
max. value= 6.15E-01, min. value= -3.64E-02
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 0.00000 0.00006 0.00016 -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 -0.00008 0.00000 0.00008 0.00021 0.00000 0.00001 -0.00000 -0.00001 -0.00004
0.00000 0.00000 -0.00000 0.00000 0.00340 0.00011 0.00004 0.03987 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 -0.00000 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00340 -0.00000 0.00000 -0.03987 -0.00004 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00011 -0.00007 0.03987 -0.00000 -0.00005 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00004 0.00000 0.00004 0.00005 0.00000 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.03987 0.00007 0.00011 0.00507 0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16908 -0.00000 0.16908 -0.01500 -0.00000 -0.00305 -0.00000 0.00305 0.00283
0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16908 0.00000 -0.02033 -0.19428 -0.02811 0.00307 -0.00004 0.00127 -0.00251 0.00127
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02033 0.00000 -0.02033 -0.00230 -0.00000 0.00030 0.00000 -0.00030 0.00006
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16908 0.19428 0.02033 -0.00000 -0.02811 -0.00307 0.00251 -0.00127 0.00004 0.00127
-0.00016 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01500 0.02811 0.00230 0.02811 0.00000 -0.00185 0.00032 -0.00013 0.00032 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00307 0.00000 0.00307 0.00185 0.00000 -0.00005 0.00000 0.00005 -0.00009
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00305 0.00004 -0.00030 -0.00251 -0.00032 0.00005 -0.00000 0.00002 -0.00005 0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00127 -0.00000 0.00127 0.00013 -0.00000 -0.00002 -0.00000 0.00002 -0.00000
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00305 0.00251 0.00030 -0.00004 -0.00032 -0.00005 0.00005 -0.00002 0.00000 0.00001
0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00283 -0.00127 -0.00006 -0.00127 0.00000 0.00009 -0.00001 0.00000 -0.00001 0.00000
max. value= 1.94E-01, min. value= -1.69E-01
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.43425 -0.17620 -0.02677 -0.17620 -0.00000 0.01351 -0.00471 0.00170 -0.00471 -0.00000
-0.17620 1.43425 0.01338 -0.17620 -0.02318 -0.00471 0.01351 -0.00085 -0.00471 0.00148
-0.02677 0.01338 1.06817 0.01338 0.00000 0.00094 -0.00047 -0.06331 -0.00047 0.00000
-0.17620 -0.17620 0.01338 1.43425 0.02318 -0.00471 -0.00471 -0.00085 0.01351 -0.00148
-0.00000 -0.02318 0.00000 0.02318 1.06817 0.00000 0.00082 0.00000 -0.00082 -0.06331
0.01351 -0.00471 0.00094 -0.00471 0.00000 0.00019 -0.00006 -0.00006 -0.00006 0.00000
-0.00471 0.01351 -0.00047 -0.00471 0.00082 -0.00006 0.00019 0.00003 -0.00006 -0.00005
0.00170 -0.00085 -0.06331 -0.00085 0.00000 -0.00006 0.00003 0.00376 0.00003 0.00000
-0.00471 -0.00471 -0.00047 0.01351 -0.00082 -0.00006 -0.00006 0.00003 0.00019 0.00005
-0.00000 0.00148 0.00000 -0.00148 -0.06331 0.00000 -0.00005 0.00000 0.00005 0.00376
=== IMAGINARY PART:
0.00000 0.30778 -0.00000 -0.30778 -0.02613 0.00000 0.00597 0.00000 -0.00597 0.00192
-0.30778 -0.00000 0.02263 0.30778 0.01306 -0.00597 0.00000 -0.00166 0.00597 -0.00096
0.00000 -0.02263 0.00000 0.02263 0.00050 -0.00000 0.00050 -0.00000 -0.00050 -0.00004
0.30778 -0.30778 -0.02263 -0.00000 0.01306 0.00597 -0.00597 0.00166 0.00000 -0.00096
0.02613 -0.01306 -0.00050 -0.01306 0.00000 -0.00058 0.00029 0.00004 0.00029 0.00000
-0.00000 0.00597 0.00000 -0.00597 0.00058 0.00000 0.00011 -0.00000 -0.00011 -0.00004
-0.00597 -0.00000 -0.00050 0.00597 -0.00029 -0.00011 0.00000 0.00003 0.00011 0.00002
-0.00000 0.00166 0.00000 -0.00166 -0.00004 0.00000 -0.00003 -0.00000 0.00003 0.00000
0.00597 -0.00597 0.00050 -0.00000 -0.00029 0.00011 -0.00011 -0.00003 -0.00000 0.00002
-0.00192 0.00096 0.00004 0.00096 -0.00000 0.00004 -0.00002 -0.00000 -0.00002 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.41488 0.10322 0.02797 0.09930 -0.00758 0.00055 0.00131 -0.00081 0.00092 0.00028
0.10322 0.41911 0.00416 0.10322 -0.00720 0.00062 0.00050 -0.00028 0.00062 0.00048
0.02797 0.00416 0.61363 -0.00742 -0.00061 0.00121 -0.00044 -0.03642 -0.00142 -0.00000
0.09930 0.10322 -0.00742 0.41488 -0.02801 0.00092 0.00131 0.00016 0.00055 0.00085
-0.00758 -0.00720 -0.00061 -0.02801 0.61434 0.00094 0.00075 -0.00000 -0.00058 -0.03641
0.00055 0.00062 0.00121 0.00092 0.00094 -0.00003 0.00002 -0.00006 0.00002 -0.00005
0.00131 0.00050 -0.00044 0.00131 0.00075 0.00002 -0.00003 0.00003 0.00002 -0.00005
-0.00081 -0.00028 -0.03642 0.00016 -0.00000 -0.00006 0.00003 0.00216 0.00007 0.00000
0.00092 0.00062 -0.00142 0.00055 -0.00058 0.00002 0.00002 0.00007 -0.00003 0.00003
0.00028 0.00048 -0.00000 0.00085 -0.03641 -0.00005 -0.00005 0.00000 0.00003 0.00216
=== IMAGINARY PART:
-0.00000 -0.16908 0.01418 0.19428 0.03166 0.00004 -0.00307 -0.00046 0.00251 -0.00174
0.16908 0.00000 0.01299 -0.16908 0.00750 0.00305 -0.00000 -0.00245 -0.00305 -0.00142
-0.01418 -0.01299 0.00000 -0.03451 -0.00230 -0.00013 0.00160 -0.00003 -0.00043 0.00012
-0.19428 0.16908 0.03451 0.00000 -0.00355 -0.00251 0.00307 -0.00173 -0.00004 0.00047
-0.03166 -0.00750 0.00230 0.00355 -0.00000 -0.00042 0.00092 -0.00008 0.00010 0.00003
-0.00004 -0.00305 0.00013 0.00251 0.00042 0.00000 -0.00005 0.00000 0.00005 -0.00002
0.00307 0.00000 -0.00160 -0.00307 -0.00092 0.00005 -0.00000 0.00008 -0.00005 0.00004
0.00046 0.00245 0.00003 0.00173 0.00008 -0.00000 -0.00008 -0.00000 0.00002 -0.00000
-0.00251 0.00305 0.00043 0.00004 -0.00010 -0.00005 0.00005 -0.00002 -0.00000 0.00001
0.00174 0.00142 -0.00012 -0.00047 -0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.41488 0.09930 0.02797 0.10322 0.00758 0.00055 0.00092 -0.00081 0.00131 -0.00028
0.09930 0.41488 -0.00742 0.10322 0.02801 0.00092 0.00055 0.00016 0.00131 -0.00085
0.02797 -0.00742 0.61363 0.00416 0.00061 0.00121 -0.00142 -0.03642 -0.00044 0.00000
0.10322 0.10322 0.00416 0.41911 0.00720 0.00062 0.00062 -0.00028 0.00050 -0.00048
0.00758 0.02801 0.00061 0.00720 0.61434 -0.00094 0.00058 0.00000 -0.00075 -0.03641
0.00055 0.00092 0.00121 0.00062 -0.00094 -0.00003 0.00002 -0.00006 0.00002 0.00005
0.00092 0.00055 -0.00142 0.00062 0.00058 0.00002 -0.00003 0.00007 0.00002 -0.00003
-0.00081 0.00016 -0.03642 -0.00028 0.00000 -0.00006 0.00007 0.00216 0.00003 -0.00000
0.00131 0.00131 -0.00044 0.00050 -0.00075 0.00002 0.00002 0.00003 -0.00003 0.00005
-0.00028 -0.00085 0.00000 -0.00048 -0.03641 0.00005 -0.00003 -0.00000 0.00005 0.00216
=== IMAGINARY PART:
0.00000 -0.19428 -0.01418 0.16908 0.03166 -0.00004 -0.00251 0.00046 0.00307 -0.00174
0.19428 -0.00000 -0.03451 -0.16908 -0.00355 0.00251 0.00004 0.00173 -0.00307 0.00047
0.01418 0.03451 -0.00000 0.01299 -0.00230 0.00013 0.00043 0.00003 -0.00160 0.00012
-0.16908 0.16908 -0.01299 -0.00000 0.00750 -0.00305 0.00305 0.00245 0.00000 -0.00142
-0.03166 0.00355 0.00230 -0.00750 0.00000 -0.00042 0.00010 -0.00008 0.00092 -0.00003
0.00004 -0.00251 -0.00013 0.00305 0.00042 -0.00000 -0.00005 -0.00000 0.00005 -0.00002
0.00251 -0.00004 -0.00043 -0.00305 -0.00010 0.00005 0.00000 0.00002 -0.00005 0.00001
-0.00046 -0.00173 -0.00003 -0.00245 0.00008 0.00000 -0.00002 0.00000 0.00008 -0.00000
-0.00307 0.00307 0.00160 -0.00000 -0.00092 -0.00005 0.00005 -0.00008 0.00000 0.00004
0.00174 -0.00047 -0.00012 0.00142 0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.41911 0.10322 -0.00831 0.10322 0.00000 0.00050 0.00062 0.00055 0.00062 -0.00000
0.10322 0.41488 -0.02055 0.09930 0.02043 0.00131 0.00055 0.00065 0.00092 -0.00056
-0.00831 -0.02055 0.61470 -0.02055 0.00000 0.00087 0.00021 -0.03641 0.00021 0.00000
0.10322 0.09930 -0.02055 0.41488 -0.02043 0.00131 0.00092 0.00065 0.00055 0.00056
0.00000 0.02043 0.00000 -0.02043 0.61328 -0.00000 0.00152 0.00000 -0.00152 -0.03642
0.00050 0.00131 0.00087 0.00131 -0.00000 -0.00003 0.00002 -0.00005 0.00002 -0.00000
0.00062 0.00055 0.00021 0.00092 0.00152 0.00002 -0.00003 -0.00002 0.00002 -0.00008
0.00055 0.00065 -0.03641 0.00065 0.00000 -0.00005 -0.00002 0.00216 -0.00002 0.00000
0.00062 0.00092 0.00021 0.00055 -0.00152 0.00002 0.00002 -0.00002 -0.00003 0.00008
-0.00000 -0.00056 0.00000 0.00056 -0.03642 -0.00000 -0.00008 0.00000 0.00008 0.00216
=== IMAGINARY PART:
0.00000 -0.16908 -0.00000 0.16908 -0.01500 -0.00000 -0.00305 -0.00000 0.00305 0.00283
0.16908 0.00000 -0.02033 -0.19428 -0.02811 0.00307 -0.00004 0.00127 -0.00251 0.00127
0.00000 0.02033 0.00000 -0.02033 -0.00230 -0.00000 0.00030 0.00000 -0.00030 0.00006
-0.16908 0.19428 0.02033 -0.00000 -0.02811 -0.00307 0.00251 -0.00127 0.00004 0.00127
0.01500 0.02811 0.00230 0.02811 0.00000 -0.00185 0.00032 -0.00013 0.00032 -0.00000
0.00000 -0.00307 0.00000 0.00307 0.00185 0.00000 -0.00005 0.00000 0.00005 -0.00009
0.00305 0.00004 -0.00030 -0.00251 -0.00032 0.00005 -0.00000 0.00002 -0.00005 0.00001
0.00000 -0.00127 -0.00000 0.00127 0.00013 -0.00000 -0.00002 -0.00000 0.00002 -0.00000
-0.00305 0.00251 0.00030 -0.00004 -0.00032 -0.00005 0.00005 -0.00002 0.00000 0.00001
-0.00283 -0.00127 -0.00006 -0.00127 0.00000 0.00009 -0.00001 0.00000 -0.00001 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.21532018E+01
local Mag. y is 0.21532018E+01
local Mag. z is 0.21532018E+01
norm of Mag. is 0.37294548E+01
(along mag axis) occ. for majority spin is = 4.63369
(along mag axis) occ. for minority spin is = 0.90423
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.78493, 0.00000) ( -0.02999, 0.05821) ( -0.01557, -0.00000) ( -0.02999, -0.05821) ( -0.00000, -0.01860) (
( -0.02999, -0.05821) ( 0.78312, 0.00000) ( -0.00298, 0.00117) ( -0.03164, 0.04733) ( -0.00169, -0.00635) (
( -0.01557, 0.00000) ( -0.00298, -0.00117) ( 0.74750, 0.00000) ( -0.00298, 0.00117) ( 0.00000, -0.00078) (
( -0.02999, 0.05821) ( -0.03164, -0.04733) ( -0.00298, -0.00117) ( 0.78312, -0.00000) ( 0.00169, -0.00635) (
( -0.00000, 0.01860) ( -0.00169, 0.00635) ( 0.00000, 0.00078) ( 0.00169, 0.00635) ( 0.74690, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.42842, -0.00000) ( -0.11732, 0.20042) ( -0.00804, 0.00000) ( -0.11732, -0.20042) ( -0.00000, -0.00440) (
( -0.11732, -0.20042) ( 0.43023, -0.00000) ( 0.01478, 0.01875) ( -0.11566, 0.21130) ( -0.01875, 0.01785) (
( -0.00804, -0.00000) ( 0.01478, -0.01875) ( 0.20144, -0.00000) ( 0.01478, 0.01875) ( -0.00000, 0.00124) (
( -0.11732, 0.20042) ( -0.11566, -0.21130) ( 0.01478, -0.01875) ( 0.43023, 0.00000) ( 0.01875, 0.01785) (
( -0.00000, 0.00440) ( -0.01875, -0.01785) ( -0.00000, -0.00124) ( 0.01875, -0.01785) ( 0.20204, -0.00000) (
Occupation matrix for component up-dwn
( 0.17644, -0.17644) ( -0.03832, -0.11311) ( 0.00574, -0.00574) ( 0.11311, 0.03832) ( 0.01024, 0.01024) (
( 0.12565, 0.02909) ( 0.17826, -0.17644) ( -0.01299, 0.00910) ( -0.02744, -0.11477) ( -0.00482, -0.00840) (
( 0.01791, -0.01791) ( 0.01676, -0.00320) ( 0.27258, -0.27258) ( 0.00320, -0.01676) ( -0.00127, -0.00127) (
( -0.02909, -0.12565) ( 0.11477, 0.02744) ( -0.00910, 0.01299) ( 0.17644, -0.17826) ( -0.00840, -0.00482) (
( -0.01708, -0.01708) ( -0.00170, -0.01550) ( 0.00075, 0.00075) ( -0.01550, -0.00170) ( 0.27288, -0.27288) (
Occupation matrix for component dwn-up
( 0.17644, 0.17644) ( 0.12565, -0.02909) ( 0.01791, 0.01791) ( -0.02909, 0.12565) ( -0.01708, 0.01708) (
( -0.03832, 0.11311) ( 0.17826, 0.17644) ( 0.01676, 0.00320) ( 0.11477, -0.02744) ( -0.00170, 0.01550) (
( 0.00574, 0.00574) ( -0.01299, -0.00910) ( 0.27258, 0.27258) ( -0.00910, -0.01299) ( 0.00075, -0.00075) (
( 0.11311, -0.03832) ( -0.02744, 0.11477) ( 0.00320, 0.01676) ( 0.17644, 0.17826) ( -0.01550, 0.00170) (
( 0.01024, -0.01024) ( -0.00482, 0.00840) ( -0.00127, 0.00127) ( -0.00840, 0.00482) ( 0.27288, 0.27288) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.78451, 0.00000) ( 0.01813, 0.01813) ( 0.00000, -0.01045) ( -0.04177, 0.04177) ( -0.01901, -0.00000) (
( 0.01813, -0.01813) ( 0.73578, -0.00000) ( -0.00293, -0.00293) ( 0.00000, 0.03164) ( -0.01009, 0.01009) (
( 0.00000, 0.01045) ( -0.00293, 0.00293) ( 0.74750, 0.00000) ( 0.00128, 0.00128) ( -0.00000, -0.01156) (
( -0.04177, -0.04177) ( 0.00000, -0.03164) ( 0.00128, -0.00128) ( 0.83045, -0.00000) ( 0.04643, 0.04643) (
( -0.01901, 0.00000) ( -0.01009, -0.01009) ( -0.00000, 0.01156) ( 0.04643, -0.04643) ( 0.74732, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.31963, -0.00000) ( 0.04200, 0.04200) ( -0.00000, -0.00656) ( -0.17717, 0.17717) ( -0.11319, -0.00000) (
( 0.04200, -0.04200) ( 0.21893, 0.00000) ( -0.00280, -0.00280) ( 0.00000, 0.11566) ( -0.04110, 0.04110) (
( -0.00000, 0.00656) ( -0.00280, 0.00280) ( 0.20144, -0.00000) ( -0.02371, -0.02371) ( 0.00000, -0.00481) (
( -0.17717, -0.17717) ( 0.00000, -0.11566) ( -0.02371, 0.02371) ( 0.64154, 0.00000) ( 0.14057, 0.14057) (
( -0.11319, 0.00000) ( -0.04110, -0.04110) ( 0.00000, 0.00481) ( 0.14057, -0.14057) ( 0.31083, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.21100, -0.21100) ( -0.05383, 0.00000) ( 0.00459, 0.00459) ( 0.00000, -0.11141) ( 0.05164, -0.05164) (
( 0.00000, 0.02427) ( 0.24845, -0.24845) ( -0.01287, 0.00000) ( -0.04276, -0.04276) ( 0.00000, -0.03391) (
( -0.01356, -0.01356) ( 0.00000, -0.02370) ( 0.27258, -0.27258) ( -0.00453, 0.00000) ( 0.01177, 0.01177) (
( 0.13405, -0.00000) ( 0.04457, 0.04457) ( 0.00000, -0.01837) ( 0.10625, -0.10625) ( -0.11724, -0.00000) (
( 0.04480, -0.04480) ( 0.02282, 0.00000) ( -0.00353, -0.00353) ( 0.00000, 0.11481) ( 0.23832, -0.23832) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.21100, 0.21100) ( 0.00000, -0.02427) ( -0.01356, 0.01356) ( 0.13405, 0.00000) ( 0.04480, 0.04480) (
( -0.05383, -0.00000) ( 0.24845, 0.24845) ( 0.00000, 0.02370) ( 0.04457, -0.04457) ( 0.02282, -0.00000) (
( 0.00459, -0.00459) ( -0.01287, 0.00000) ( 0.27258, 0.27258) ( 0.00000, 0.01837) ( -0.00353, 0.00353) (
( -0.00000, 0.11141) ( -0.04276, 0.04276) ( -0.00453, 0.00000) ( 0.10625, 0.10625) ( -0.00000, -0.11481) (
( 0.05164, 0.05164) ( 0.00000, 0.03391) ( 0.01177, -0.01177) ( -0.11724, 0.00000) ( 0.23832, 0.23832) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.714, 0.000) ( -0.077, -0.077) ( 0.000, 0.105) ( -0.083, 0.083) ( -0.170, 0.170) ( -0.194, 0.000) ( 0.056, 0.056) ( -0.000, 0.111) ( 0.022, -0.022) ( 0.027, -0.000) (
( -0.077, 0.077) ( 0.535, -0.000) ( -0.096, -0.096) ( -0.000, 0.027) ( -0.000, -0.015) ( -0.179, 0.179) ( -0.259, 0.000) ( 0.147, 0.147) ( -0.000, -0.001) ( 0.006, -0.006) (
( 0.000, -0.105) ( -0.096, 0.096) ( 0.688, 0.000) ( 0.054, 0.054) ( -0.129, -0.129) ( -0.000, -0.031) ( -0.168, 0.168) ( -0.053, 0.000) ( 0.118, 0.118) ( -0.000, -0.082) (
( -0.083, -0.083) ( 0.000, -0.027) ( 0.054, -0.054) ( 0.509, -0.000) ( -0.161, 0.000) ( -0.022, -0.022) ( 0.000, 0.038) ( 0.057, -0.057) ( -0.278, 0.000) ( 0.192, 0.192) (
( -0.170, -0.170) ( -0.000, 0.015) ( -0.129, 0.129) ( -0.161, -0.000) ( 0.320, -0.000) ( 0.132, 0.132) ( -0.000, -0.020) ( -0.123, 0.123) ( 0.069, -0.000) ( 0.045, 0.045) (
( -0.194, 0.000) ( -0.179, -0.179) ( -0.000, 0.031) ( -0.022, 0.022) ( 0.132, -0.132) ( 0.289, 0.000) ( 0.145, 0.145) ( 0.000, 0.047) ( 0.013, -0.013) ( 0.012, -0.000) (
( 0.056, -0.056) ( -0.259, 0.000) ( -0.168, -0.168) ( 0.000, -0.038) ( 0.000, 0.020) ( 0.145, -0.145) ( 0.403, -0.000) ( 0.133, 0.133) ( 0.000, 0.019) ( -0.009, 0.009) (
( 0.000, -0.111) ( 0.147, -0.147) ( -0.053, 0.000) ( 0.057, 0.057) ( -0.123, -0.123) ( -0.000, -0.047) ( 0.133, -0.133) ( 0.701, 0.000) ( 0.105, 0.105) ( -0.000, -0.082) (
( 0.022, 0.022) ( 0.000, 0.001) ( 0.118, -0.118) ( -0.278, 0.000) ( 0.069, -0.000) ( 0.013, 0.013) ( 0.000, -0.019) ( 0.105, -0.105) ( 0.633, -0.000) ( 0.148, 0.148) (
( 0.027, -0.000) ( 0.006, 0.006) ( 0.000, 0.082) ( 0.192, -0.192) ( 0.045, -0.045) ( 0.012, 0.000) ( -0.009, -0.009) ( -0.000, 0.082) ( 0.148, -0.148) ( 0.747, 0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.322E-16; max= 14.936E-15
0.0000 0.0000 0.0000 1 1.49364E-14 kpt; spin; max resid(k); each band:
4.99E-17 1.40E-17 1.68E-17 1.72E-17 1.73E-17 1.70E-17 6.51E-20 6.66E-20
5.08E-18 3.96E-18 3.92E-16 3.02E-16 2.19E-16 7.27E-16 1.07E-14 3.99E-16
1.49E-14 1.84E-16 8.75E-16 7.40E-16 2.10E-19 1.49E-19 4.09E-19 1.94E-19
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 9.7162E-30; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t78o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.34489 Average Vxc (hartree)= -0.52213
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.81776 -2.81775 -1.61727 -1.61727 -1.56396 -1.56396 -1.55190 -1.55190
0.02272 0.02274 0.13733 0.17329 0.17343 0.19933 0.20152 0.29039
0.41880 0.42780 0.50056 0.50530 1.20854 1.20854 1.20855 1.20855
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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8086E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7152E+00 at reduced coord. 0.0000 0.0000 0.9583
) Minimum= 3.0212E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0212E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 3.9510E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8160E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4331E-04 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 3.4331E-04 at reduced coord. 0.5000 0.2500 0.7500
Integrated= 2.3043E+00
y component of magnetization [el/Bohr^3]
) Maximum= 3.9510E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8160E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4331E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.4331E-04 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3043E+00
z component of magnetization [el/Bohr^3]
) Maximum= 3.9510E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8160E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4331E-04 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= 3.4331E-04 at reduced coord. 0.2500 0.7500 0.5000
Integrated= 2.3043E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 6.8433E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.6094E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 5.9580E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 5.9580E-04 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 3.9916E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.8843E-01 at reduced coord. 0.6250 0.6250 0.6250
)Next maximum= 4.8843E-01 at reduced coord. 0.3750 0.3750 0.3750
) Minimum= 1.9721E-02 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 1.9721E-02 at reduced coord. 0.7500 0.2500 0.5000
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 8.37307115472692E+00
hartree : 2.40436042942660E+01
xc : -1.16192429437474E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.94132648545240E+01
spherical_terms : 3.72328776903211E+00
internal : -1.24791491131222E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy : -1.24791491131222E+02
total_energy_eV : -3.39574916763348E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.38810282174074E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.03983805016019E+01
spherical_terms : -1.06131358635312E+01
internal : -1.24791491133516E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy_dc : -1.24791491133516E+02
total_energy_dc_eV : -3.39574916769590E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.11527742E-04 sigma(3 2)= -8.34761105E-04
sigma(2 2)= -2.11527742E-04 sigma(3 1)= -8.34761105E-04
sigma(3 3)= -2.11527742E-04 sigma(2 1)= -8.34761105E-04
-Cartesian components of stress tensor (GPa) [Pressure= 6.2234E+00 GPa]
- sigma(1 1)= -6.22335998E+00 sigma(3 2)= -2.45595155E+01
- sigma(2 2)= -6.22335998E+00 sigma(3 1)= -2.45595155E+01
- sigma(3 3)= -6.22335998E+00 sigma(2 1)= -2.45595155E+01
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 33, nline: 12, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -123.98385263671 -1.240E+02 3.864E+00 1.168E+01
ETOT 2 -124.72849929763 -7.446E-01 6.144E-04 8.940E+00
ETOT 3 -124.79139994255 -6.290E-02 1.336E-02 1.293E+00
ETOT 4 -124.79549464313 -4.095E-03 7.674E-04 3.533E-01
ETOT 5 -124.79761467311 -2.120E-03 7.930E-04 5.416E-02
ETOT 6 -124.79841900523 -8.043E-04 2.597E-04 1.051E-02
ETOT 7 -124.79928072495 -8.617E-04 1.972E-03 3.061E-03
ETOT 8 -124.79974660543 -4.659E-04 2.623E-03 9.240E-04
ETOT 9 -124.79990106638 -1.545E-04 1.394E-04 5.197E-04
ETOT 10 -124.79994506809 -4.400E-05 1.150E-04 2.401E-04
ETOT 11 -124.79997978276 -3.471E-05 1.119E-04 5.826E-05
ETOT 12 -124.79998877192 -8.989E-06 3.067E-05 1.432E-05
ETOT 13 -124.79999177777 -3.006E-06 3.415E-06 5.170E-06
ETOT 14 -124.79999242843 -6.507E-07 3.833E-06 1.837E-06
ETOT 15 -124.79999258426 -1.558E-07 6.627E-08 7.764E-07
ETOT 16 -124.79999260905 -2.478E-08 1.845E-08 3.249E-07
ETOT 17 -124.79999263003 -2.098E-08 5.462E-08 1.755E-07
ETOT 18 -124.79999264332 -1.329E-08 1.331E-07 8.366E-08
ETOT 19 -124.79999264778 -4.453E-09 8.745E-09 3.656E-08
ETOT 20 -124.79999265022 -2.444E-09 6.090E-08 1.405E-08
ETOT 21 -124.79999265136 -1.136E-09 5.753E-09 4.454E-09
ETOT 22 -124.79999265183 -4.682E-10 1.738E-09 2.257E-09
ETOT 23 -124.79999265207 -2.398E-10 2.288E-09 4.583E-10
ETOT 24 -124.79999265216 -9.310E-11 1.493E-10 2.012E-10
ETOT 25 -124.79999265215 8.569E-12 8.628E-11 5.017E-11
ETOT 26 -124.79999265214 1.243E-11 2.451E-11 2.318E-11
ETOT 27 -124.79999265215 -8.768E-12 8.719E-11 3.268E-12
ETOT 28 -124.79999265215 -4.093E-12 2.059E-11 3.618E-12
ETOT 29 -124.79999265215 2.458E-12 7.282E-11 6.055E-13
ETOT 30 -124.79999265215 9.237E-13 1.887E-11 2.770E-13
ETOT 31 -124.79999265215 -1.563E-13 6.984E-11 5.178E-14
ETOT 32 -124.79999265215 -6.963E-13 1.759E-11 2.390E-14
ETOT 33 -124.79999265215 1.990E-13 6.867E-11 4.697E-15
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.18044217E-04 sigma(3 2)= -8.59681046E-04
sigma(2 2)= -3.18044217E-04 sigma(3 1)= -8.59681046E-04
sigma(3 3)= -3.18044217E-04 sigma(2 1)= -8.59681046E-04
scprqt: WARNING -
nstep= 33 was not enough SCF cycles to converge;
density residual= 4.697E-15 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: 1.990E-13, res2: 4.697E-15, residm: 6.867E-11, diffor: null, }
etotal : -1.24799993E+02
entropy : 0.00000000E+00
fermie : 3.42645508E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.18044217E-04, -8.59681046E-04, -8.59681046E-04, ]
- [ -8.59681046E-04, -3.18044217E-04, -8.59681046E-04, ]
- [ -8.59681046E-04, -8.59681046E-04, -3.18044217E-04, ]
pressure_GPa: 9.3572E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.01261 14.175810 2.163263 2.163263 2.163263
---------------------------------------------------------------------
Total magnetization (spheres) 2.163263 2.163263 2.163263
Total magnetization (exact) 2.305588 2.305588 2.305588
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.771354580775727
Compensation charge over fine fft grid = 9.771343456584754
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.06474 0.24320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00705 -0.00692 0.00001 -0.00692 0.00000 0.00634 0.00623 -0.00001 0.00623 0.00000
0.24320 0.07117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00099 0.00099 -0.00000 0.00099 0.00000 -0.00075 -0.00075 -0.00000 -0.00075 0.00000
0.00000 0.00000 -1.58758 -0.00665 -0.00677 0.07149 0.00076 0.00077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00665 -1.58756 -0.00665 0.00076 0.07149 0.00076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00677 -0.00665 -1.58758 0.00077 0.00076 0.07149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07149 0.00076 0.00077 0.02117 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00076 0.07149 0.00076 -0.00007 0.02117 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00077 0.00076 0.07149 -0.00007 -0.00007 0.02117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00705 0.00099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13662 -0.00588 0.00832 -0.00588 0.00000 -0.30559 0.00467 -0.00422 0.00467 0.00000
-0.00692 0.00099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00588 -0.13623 -0.00232 -0.00542 0.00502 0.00467 -0.30573 0.00146 0.00453 -0.00288
0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00832 -0.00232 -0.14080 -0.00232 0.00000 -0.00422 0.00146 -0.30131 0.00146 0.00000
-0.00692 0.00099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00588 -0.00542 -0.00232 -0.13623 -0.00502 0.00467 0.00453 0.00146 -0.30573 0.00288
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00502 0.00000 -0.00502 -0.14071 0.00000 -0.00288 0.00000 0.00288 -0.30134
0.00634 -0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30559 0.00467 -0.00422 0.00467 0.00000 0.75146 -0.00405 0.00633 -0.00405 0.00000
0.00623 -0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00467 -0.30573 0.00146 0.00453 -0.00288 -0.00405 0.75176 -0.00173 -0.00368 0.00378
-0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00422 0.00146 -0.30131 0.00146 0.00000 0.00633 -0.00173 0.74840 -0.00173 0.00000
0.00623 -0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00467 0.00453 0.00146 -0.30573 0.00288 -0.00405 -0.00368 -0.00173 0.75176 -0.00378
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00288 0.00000 0.00288 -0.30134 0.00000 0.00378 0.00000 -0.00378 0.74847
max. value= 7.52E-01, min. value= -2.06E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.01850 0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00273 -0.00000 -0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00880 -0.00000 -0.00880 -0.00405 -0.00000 -0.00301 -0.00000 0.00301 0.00283
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00880 -0.00000 -0.00098 0.00580 -0.00131 0.00301 -0.00000 0.00034 -0.00126 0.00045
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00098 -0.00000 -0.00098 -0.00006 -0.00000 -0.00034 -0.00000 0.00034 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00880 -0.00580 0.00098 -0.00000 -0.00131 -0.00301 0.00126 -0.00034 -0.00000 0.00045
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00405 0.00131 0.00006 0.00131 -0.00000 -0.00283 -0.00045 -0.00002 -0.00045 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00301 0.00000 0.00301 0.00283 -0.00000 0.00710 -0.00000 -0.00710 -0.00396
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00301 0.00000 0.00034 -0.00126 0.00045 -0.00710 -0.00000 -0.00079 0.00434 -0.00106
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00034 0.00002 0.00000 0.00079 -0.00000 -0.00079 -0.00005
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00301 0.00126 -0.00034 0.00000 0.00045 0.00710 -0.00434 0.00079 -0.00000 -0.00106
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00283 -0.00045 -0.00002 -0.00045 0.00000 0.00396 0.00106 0.00005 0.00106 -0.00000
max. value= 1.85E-02, min. value= -8.80E-03
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.01373 0.23066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00446 -0.00458 -0.00001 -0.00458 0.00000 0.00403 0.00414 0.00001 0.00414 0.00000
0.23066 0.07255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00065 0.00066 0.00000 0.00066 0.00000 -0.00048 -0.00048 0.00000 -0.00048 0.00000
0.00000 0.00000 -1.52042 -0.00446 -0.00435 0.06289 0.00051 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 -0.00446 -1.52043 -0.00446 0.00051 0.06289 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00435 -0.00446 -1.52042 0.00050 0.00051 0.06289 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06289 0.00051 0.00050 0.02197 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00051 0.06289 0.00051 -0.00005 0.02197 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00050 0.00051 0.06289 -0.00005 -0.00005 0.02197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00446 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03571 0.01539 0.00874 0.01539 0.00000 -0.36783 -0.00425 -0.00452 -0.00425 0.00000
-0.00458 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01539 -0.03610 -0.00620 0.01493 0.00975 -0.00425 -0.36770 0.00291 -0.00411 -0.00469
-0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00874 -0.00620 0.00869 -0.00620 0.00000 -0.00452 0.00291 -0.38438 0.00291 0.00000
-0.00458 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01539 0.01493 -0.00620 -0.03610 -0.00975 -0.00425 -0.00411 0.00291 -0.36770 0.00469
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00975 0.00000 -0.00975 0.00860 0.00000 -0.00469 0.00000 0.00469 -0.38435
0.00403 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.36783 -0.00425 -0.00452 -0.00425 0.00000 0.82976 0.01259 0.00664 0.01259 0.00000
0.00414 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00425 -0.36770 0.00291 -0.00411 -0.00469 0.01259 0.82945 -0.00476 0.01222 0.00745
0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00452 0.00291 -0.38438 0.00291 0.00000 0.00664 -0.00476 0.86493 -0.00476 0.00000
0.00414 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00425 -0.00411 0.00291 -0.36770 0.00469 0.01259 0.01222 -0.00476 0.82945 -0.00745
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00469 0.00000 0.00469 -0.38435 0.00000 0.00745 0.00000 -0.00745 0.86486
max. value= 8.65E-01, min. value= -2.01E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00273 -0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.02975 -0.00000 -0.02975 0.00555 -0.00000 -0.01019 -0.00000 0.01019 -0.00335
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02975 -0.00000 -0.00031 0.03274 0.00057 0.01019 -0.00000 0.00011 -0.01194 -0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00000 -0.00031 0.00017 -0.00000 -0.00011 -0.00000 0.00011 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02975 -0.03274 0.00031 -0.00000 0.00057 -0.01019 0.01194 -0.00011 -0.00000 -0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00555 -0.00057 -0.00017 -0.00057 -0.00000 0.00335 0.00019 0.00006 0.00019 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01019 0.00000 0.01019 -0.00335 -0.00000 0.02400 -0.00000 -0.02400 0.00517
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01019 0.00000 0.00011 -0.01194 -0.00019 -0.02400 -0.00000 -0.00025 0.02676 0.00046
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00011 -0.00006 0.00000 0.00025 -0.00000 -0.00025 0.00014
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01019 0.01194 -0.00011 0.00000 -0.00019 0.02400 -0.02676 0.00025 -0.00000 0.00046
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00335 0.00019 0.00006 0.00019 0.00000 -0.00517 -0.00046 -0.00014 -0.00046 -0.00000
max. value= 2.97E-02, min. value= -3.27E-02
Atom # 1 - Component up-dwn
=== REAL PART:
-0.02550 0.00627 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00117 -0.00130 -0.00000 -0.00117 0.00001 0.00105 0.00115 0.00000 0.00105 -0.00001
0.00627 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00017 0.00000 0.00016 -0.00000 -0.00014 -0.00013 0.00000 -0.00014 -0.00000
0.00000 0.00000 -0.03358 -0.00121 -0.00109 0.00430 0.00013 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00121 -0.03358 0.01741 0.00013 0.00430 -0.00261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00109 -0.01960 -0.03357 0.00012 0.00286 0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00430 0.00013 0.00012 -0.00040 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00013 0.00430 -0.00261 -0.00001 -0.00040 0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00012 0.00286 0.00430 -0.00001 -0.00042 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05006 -0.02411 -0.00366 0.00030 0.00126 0.03098 0.00980 0.00136 0.00073 -0.00043
-0.00130 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00283 -0.05046 -0.00088 -0.02111 -0.00000 -0.00088 0.03112 0.00026 0.00805 0.00007
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00237 0.00109 -0.07468 0.00523 -0.00008 0.00092 -0.00041 0.04151 -0.00310 0.00003
-0.00117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02065 -0.00016 -0.00308 -0.05006 0.00526 0.00791 0.00087 0.00225 0.03098 -0.00262
0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00036 0.00016 0.00046 -0.07472 0.00009 0.00019 -0.00005 0.00047 0.04153
0.00105 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03098 0.00980 0.00136 0.00073 -0.00043 -0.03884 -0.01953 -0.00287 0.00050 0.00101
0.00115 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00088 0.03112 0.00026 0.00805 0.00007 0.00289 -0.03915 -0.00071 -0.01677 0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 -0.00041 0.04151 -0.00310 0.00003 -0.00183 0.00087 -0.05821 0.00479 -0.00006
0.00105 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00791 0.00087 0.00225 0.03098 -0.00262 -0.01640 0.00013 -0.00312 -0.03884 0.00451
-0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00019 -0.00005 0.00047 0.04153 -0.00022 -0.00028 0.00013 -0.00005 -0.05825
max. value= 4.15E-02, min. value= -7.47E-02
=== IMAGINARY PART:
0.02550 -0.00627 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 0.00117 0.00000 0.00130 0.00001 -0.00105 -0.00105 -0.00000 -0.00115 -0.00001
-0.00627 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 -0.00016 -0.00000 -0.00017 -0.00000 0.00014 0.00014 -0.00000 0.00013 -0.00000
0.00000 0.00000 0.03357 0.01960 0.00109 -0.00430 -0.00286 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01741 0.03358 0.00121 0.00261 -0.00430 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00109 0.00121 0.03358 -0.00012 -0.00013 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00430 -0.00286 -0.00012 0.00040 0.00042 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 0.00261 -0.00430 -0.00013 -0.00039 0.00040 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 -0.00012 -0.00013 -0.00430 0.00001 0.00001 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00117 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05006 -0.00030 0.00366 0.02411 0.00126 -0.03098 -0.00073 -0.00136 -0.00980 -0.00043
0.00117 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02065 0.05006 0.00308 0.00016 0.00526 -0.00791 -0.03098 -0.00225 -0.00087 -0.00262
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00237 -0.00523 0.07468 -0.00109 -0.00008 -0.00092 0.00310 -0.04151 0.00041 0.00003
0.00130 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00283 0.02111 0.00088 0.05046 -0.00000 0.00088 -0.00805 -0.00026 -0.03112 0.00007
0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00046 0.00016 -0.00036 0.07472 0.00009 0.00047 -0.00005 0.00019 -0.04153
-0.00105 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03098 -0.00073 -0.00136 -0.00980 -0.00043 0.03884 -0.00050 0.00287 0.01953 0.00101
-0.00105 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00791 -0.03098 -0.00225 -0.00087 -0.00262 0.01640 0.03884 0.00312 -0.00013 0.00451
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00092 0.00310 -0.04151 0.00041 0.00003 0.00183 -0.00479 0.05821 -0.00087 -0.00006
-0.00115 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00088 -0.00805 -0.00026 -0.03112 0.00007 -0.00289 0.01677 0.00071 0.03915 0.00001
-0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00047 -0.00005 0.00019 -0.04153 -0.00022 -0.00005 0.00013 -0.00028 0.05825
max. value= 7.47E-02, min. value= -4.15E-02
Atom # 1 - Component dwn-up
=== REAL PART:
-0.02550 0.00627 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00117 -0.00130 -0.00000 -0.00117 0.00001 0.00105 0.00115 0.00000 0.00105 -0.00001
0.00627 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00017 0.00000 0.00016 -0.00000 -0.00014 -0.00013 0.00000 -0.00014 -0.00000
0.00000 0.00000 -0.03358 -0.00121 -0.00109 0.00430 0.00013 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00121 -0.03358 -0.01960 0.00013 0.00430 0.00286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00109 0.01741 -0.03357 0.00012 -0.00261 0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00430 0.00013 0.00012 -0.00040 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00013 0.00430 0.00286 -0.00001 -0.00040 -0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00012 -0.00261 0.00430 -0.00001 0.00039 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05006 0.00283 -0.00237 -0.02065 -0.00026 0.03098 -0.00088 0.00092 0.00791 0.00009
-0.00130 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02411 -0.05046 0.00109 -0.00016 -0.00036 0.00980 0.03112 -0.00041 0.00087 0.00019
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00366 -0.00088 -0.07468 -0.00308 0.00016 0.00136 0.00026 0.04151 0.00225 -0.00005
-0.00117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.02111 0.00523 -0.05006 0.00046 0.00073 0.00805 -0.00310 0.03098 0.00047
0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00126 -0.00000 -0.00008 0.00526 -0.07472 -0.00043 0.00007 0.00003 -0.00262 0.04153
0.00105 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03098 -0.00088 0.00092 0.00791 0.00009 -0.03884 0.00289 -0.00183 -0.01640 -0.00022
0.00115 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00980 0.03112 -0.00041 0.00087 0.00019 -0.01953 -0.03915 0.00087 0.00013 -0.00028
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00136 0.00026 0.04151 0.00225 -0.00005 -0.00287 -0.00071 -0.05821 -0.00312 0.00013
0.00105 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00073 0.00805 -0.00310 0.03098 0.00047 0.00050 -0.01677 0.00479 -0.03884 -0.00005
-0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 0.00007 0.00003 -0.00262 0.04153 0.00101 0.00001 -0.00006 0.00451 -0.05825
max. value= 4.15E-02, min. value= -7.47E-02
=== IMAGINARY PART:
-0.02550 0.00627 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 -0.00117 -0.00000 -0.00130 -0.00001 0.00105 0.00105 0.00000 0.00115 0.00001
0.00627 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 0.00016 0.00000 0.00017 0.00000 -0.00014 -0.00014 0.00000 -0.00013 0.00000
0.00000 0.00000 -0.03357 0.01741 -0.00109 0.00430 -0.00261 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01960 -0.03358 -0.00121 0.00286 0.00430 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00109 -0.00121 -0.03358 0.00012 0.00013 0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00430 -0.00261 0.00012 -0.00040 0.00039 -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 0.00286 0.00430 0.00013 -0.00042 -0.00040 -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 0.00012 0.00013 0.00430 -0.00001 -0.00001 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05006 -0.02065 -0.00237 0.00283 0.00026 0.03098 0.00791 0.00092 -0.00088 -0.00009
-0.00117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.05006 0.00523 -0.02111 -0.00046 0.00073 0.03098 -0.00310 0.00805 -0.00047
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00366 -0.00308 -0.07468 -0.00088 -0.00016 0.00136 0.00225 0.04151 0.00026 0.00005
-0.00130 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02411 -0.00016 0.00109 -0.05046 0.00036 0.00980 0.00087 -0.00041 0.03112 -0.00019
-0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00126 -0.00526 0.00008 0.00000 -0.07472 0.00043 0.00262 -0.00003 -0.00007 0.04153
0.00105 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03098 0.00791 0.00092 -0.00088 -0.00009 -0.03884 -0.01640 -0.00183 0.00289 0.00022
0.00105 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00073 0.03098 -0.00310 0.00805 -0.00047 0.00050 -0.03884 0.00479 -0.01677 0.00005
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00136 0.00225 0.04151 0.00026 0.00005 -0.00287 -0.00312 -0.05821 -0.00071 -0.00013
0.00115 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00980 0.00087 -0.00041 0.03112 -0.00019 -0.01953 0.00013 0.00087 -0.03915 0.00028
0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 0.00262 -0.00003 -0.00007 0.04153 -0.00101 -0.00451 0.00006 -0.00001 -0.05825
max. value= 4.15E-02, min. value= -7.47E-02
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
1.99589 -0.04555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00136 0.00136 0.00000 0.00136 -0.00000 -0.00170 -0.00170 -0.00000 -0.00170 -0.00000
-0.04555 3.58993 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00465 0.00465 0.00000 0.00465 0.00000 0.00743 0.00743 0.00000 0.00743 0.00000
0.00000 0.00000 1.99990 -0.00016 -0.00016 -0.09866 -0.00235 -0.00235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00016 1.99990 -0.00016 -0.00235 -0.09866 -0.00235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00016 -0.00016 1.99990 -0.00235 -0.00235 -0.09866 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.09866 -0.00235 -0.00235 0.00725 0.00026 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00235 -0.09866 -0.00235 0.00026 0.00725 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00235 -0.00235 -0.09866 0.00026 0.00026 0.00725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00136 0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.43014 -0.17788 -0.02611 -0.17788 -0.00000 0.01030 -0.00731 0.00125 -0.00731 0.00000
0.00136 0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17788 1.43014 0.01306 -0.17788 -0.02261 -0.00731 0.01030 -0.00062 -0.00731 0.00108
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02611 0.01306 1.06099 0.01306 0.00000 0.00048 -0.00024 -0.07275 -0.00024 0.00000
0.00136 0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17788 -0.17788 0.01306 1.43014 0.02261 -0.00731 -0.00731 -0.00062 0.01030 -0.00108
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.02261 0.00000 0.02261 1.06099 0.00000 0.00041 0.00000 -0.00041 -0.07275
-0.00170 0.00743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01030 -0.00731 0.00048 -0.00731 0.00000 0.00035 -0.00013 -0.00006 -0.00013 -0.00000
-0.00170 0.00743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00731 0.01030 -0.00024 -0.00731 0.00041 -0.00013 0.00035 0.00003 -0.00013 -0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00125 -0.00062 -0.07275 -0.00062 0.00000 -0.00006 0.00003 0.00499 0.00003 -0.00000
-0.00170 0.00743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00731 -0.00731 -0.00024 0.01030 -0.00041 -0.00013 -0.00013 0.00003 0.00035 0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00108 0.00000 -0.00108 -0.07275 -0.00000 -0.00005 -0.00000 0.00005 0.00499
max. value= 3.59E+00, min. value= -1.78E-01
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00026 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00026 -0.00000 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00001 0.00001 0.00000 0.00026 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00026 -0.00026 0.00000 0.00089 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00026 0.00000 0.00026 -0.00089 -0.00000 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00026 -0.00026 -0.00000 0.00089 -0.00089 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.30985 -0.00000 -0.30985 -0.02543 0.00000 0.00965 -0.00000 -0.00965 0.00154
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30985 -0.00000 0.02202 0.30985 0.01271 -0.00965 0.00000 -0.00134 0.00965 -0.00077
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02202 0.00000 0.02202 0.00094 0.00000 0.00023 0.00000 -0.00023 -0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30985 -0.30985 -0.02202 -0.00000 0.01271 0.00965 -0.00965 0.00134 0.00000 -0.00077
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02543 -0.01271 -0.00094 -0.01271 -0.00000 -0.00026 0.00013 0.00002 0.00013 0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00965 -0.00000 -0.00965 0.00026 0.00000 0.00028 0.00000 -0.00028 -0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00965 -0.00000 -0.00023 0.00965 -0.00013 -0.00028 -0.00000 0.00004 0.00028 0.00002
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00134 -0.00000 -0.00134 -0.00002 -0.00000 -0.00004 0.00000 0.00004 0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00965 -0.00965 0.00023 -0.00000 -0.00013 0.00028 -0.00028 -0.00004 -0.00000 0.00002
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00154 0.00077 0.00002 0.00077 -0.00000 0.00005 -0.00002 -0.00000 -0.00002 0.00000
max. value= 3.10E-01, min. value= -3.10E-01
Atom # 1 - Component magn (x)
=== REAL PART:
-0.00074 -0.00344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00090 -0.00080 -0.00002 -0.00090 0.00003 -0.00035 -0.00035 0.00000 -0.00035 -0.00000
-0.00344 0.06098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00069 0.00002 0.00009 -0.00003 0.00210 0.00229 0.00001 0.00210 -0.00001
0.00000 0.00000 -0.00170 0.00001 -0.00002 -0.02245 -0.00006 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00001 -0.00170 -0.00002 -0.00006 -0.02245 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00002 -0.00002 -0.00170 -0.00093 -0.00093 -0.02247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.02245 -0.00006 -0.00093 0.00223 0.00006 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00006 -0.02245 -0.00093 0.00006 0.00223 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00029 0.00029 -0.02247 0.00011 0.00011 0.00229 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00090 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41013 0.10406 0.02592 0.10013 -0.00505 -0.00625 0.00218 -0.00059 0.00181 0.00036
-0.00080 0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10406 0.41452 0.00296 0.10406 -0.00512 0.00171 -0.00626 -0.00029 0.00171 0.00050
-0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02592 0.00296 0.60979 -0.00858 -0.00038 0.00137 -0.00038 -0.04191 -0.00132 -0.00002
-0.00090 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10013 0.10406 -0.00858 0.41013 -0.02497 0.00181 0.00218 -0.00001 -0.00625 0.00069
0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00505 -0.00512 -0.00038 -0.02497 0.61024 0.00073 0.00067 -0.00002 -0.00082 -0.04189
-0.00035 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00625 0.00171 0.00137 0.00181 0.00073 -0.00016 0.00010 -0.00007 0.00010 -0.00004
-0.00035 0.00229 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00218 -0.00626 -0.00038 0.00218 0.00067 0.00010 -0.00017 0.00002 0.00010 -0.00004
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00059 -0.00029 -0.04191 -0.00001 -0.00002 -0.00007 0.00002 0.00288 0.00007 0.00000
-0.00035 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00181 0.00171 -0.00132 -0.00625 -0.00082 0.00010 0.00010 0.00007 -0.00016 0.00004
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 0.00050 -0.00002 0.00069 -0.04189 -0.00004 -0.00004 0.00000 0.00004 0.00288
max. value= 6.10E-01, min. value= -4.19E-02
=== IMAGINARY PART:
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 -0.00000 -0.00009 -0.00008 -0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 -0.00000 -0.00010 -0.00009 -0.00006 -0.00001 0.00000 0.00002 0.00001 0.00001
0.00000 0.00000 0.00000 -0.00340 -0.00000 -0.00010 -0.03998 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00340 -0.00000 0.00000 0.03998 0.00010 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00006 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 0.00010 -0.03998 0.00006 0.00000 0.00473 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.03998 -0.00010 -0.00006 -0.00473 -0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00004 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00008 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17049 0.01079 0.19506 0.02912 0.00007 -0.00517 -0.00048 0.00468 -0.00144
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17049 0.00000 0.00994 -0.17049 0.00574 0.00519 -0.00000 -0.00247 -0.00519 -0.00143
0.00009 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01079 -0.00994 -0.00000 -0.03061 -0.00191 -0.00032 0.00166 -0.00002 -0.00070 0.00009
0.00008 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19506 0.17049 0.03061 -0.00000 -0.00522 -0.00468 0.00517 -0.00149 -0.00007 0.00031
0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02912 -0.00574 0.00191 0.00522 0.00000 -0.00062 0.00096 -0.00006 0.00003 0.00002
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00519 0.00032 0.00468 0.00062 0.00000 -0.00015 -0.00001 0.00016 -0.00003
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00517 0.00000 -0.00166 -0.00517 -0.00096 0.00015 0.00000 0.00009 -0.00015 0.00005
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 0.00247 0.00002 0.00149 0.00006 0.00001 -0.00009 0.00000 0.00003 -0.00000
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00468 0.00519 0.00070 0.00007 -0.00003 -0.00016 0.00015 -0.00003 -0.00000 0.00001
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00144 0.00143 -0.00009 -0.00031 -0.00002 0.00003 -0.00005 0.00000 -0.00001 -0.00000
max. value= 1.70E-01, min. value= -1.95E-01
Atom # 1 - Component magn (y)
=== REAL PART:
-0.00074 -0.00344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00090 -0.00090 -0.00002 -0.00080 -0.00003 -0.00035 -0.00035 0.00000 -0.00035 0.00000
-0.00344 0.06098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 0.00002 0.00069 0.00003 0.00210 0.00210 0.00001 0.00229 0.00001
0.00000 0.00000 -0.00170 -0.00002 -0.00002 -0.02247 -0.00093 -0.00093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00002 -0.00170 0.00001 0.00029 -0.02245 -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 -0.00002 0.00001 -0.00170 0.00029 -0.00006 -0.02245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.02247 0.00029 0.00029 0.00229 0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00093 -0.02245 -0.00006 0.00011 0.00223 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 -0.00093 -0.00006 -0.02245 0.00011 0.00006 0.00223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00090 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41013 0.10013 0.02592 0.10406 0.00505 -0.00625 0.00181 -0.00059 0.00218 -0.00036
-0.00090 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10013 0.41013 -0.00858 0.10406 0.02497 0.00181 -0.00625 -0.00001 0.00218 -0.00069
-0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02592 -0.00858 0.60979 0.00296 0.00038 0.00137 -0.00132 -0.04191 -0.00038 0.00002
-0.00080 0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10406 0.10406 0.00296 0.41452 0.00512 0.00171 0.00171 -0.00029 -0.00626 -0.00050
-0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00505 0.02497 0.00038 0.00512 0.61024 -0.00073 0.00082 0.00002 -0.00067 -0.04189
-0.00035 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00625 0.00181 0.00137 0.00171 -0.00073 -0.00016 0.00010 -0.00007 0.00010 0.00004
-0.00035 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00181 -0.00625 -0.00132 0.00171 0.00082 0.00010 -0.00016 0.00007 0.00010 -0.00004
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00059 -0.00001 -0.04191 -0.00029 0.00002 -0.00007 0.00007 0.00288 0.00002 -0.00000
-0.00035 0.00229 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00218 0.00218 -0.00038 -0.00626 -0.00067 0.00010 0.00010 0.00002 -0.00017 0.00004
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 -0.00069 0.00002 -0.00050 -0.04189 0.00004 -0.00004 -0.00000 0.00004 0.00288
max. value= 6.10E-01, min. value= -4.19E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 0.00008 0.00009 0.00000 -0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 0.00009 0.00010 0.00000 -0.00006 0.00001 -0.00001 -0.00002 -0.00000 0.00001
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00006 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 -0.00340 -0.00005 -0.00010 -0.03998 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00340 -0.00000 0.00005 0.03998 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00005 -0.00005 -0.00000 -0.00004 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00006 0.00010 -0.03998 0.00004 0.00000 0.00473 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00006 0.03998 -0.00010 -0.00004 -0.00473 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00008 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19506 -0.01079 0.17049 0.02912 -0.00007 -0.00468 0.00048 0.00517 -0.00144
-0.00008 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.19506 0.00000 -0.03061 -0.17049 -0.00522 0.00468 0.00007 0.00149 -0.00517 0.00031
-0.00009 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01079 0.03061 0.00000 0.00994 -0.00191 0.00032 0.00070 0.00002 -0.00166 0.00009
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17049 0.17049 -0.00994 0.00000 0.00574 -0.00519 0.00519 0.00247 0.00000 -0.00143
0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02912 0.00522 0.00191 -0.00574 -0.00000 -0.00062 0.00003 -0.00006 0.00096 -0.00002
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00468 -0.00032 0.00519 0.00062 -0.00000 -0.00016 0.00001 0.00015 -0.00003
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00468 -0.00007 -0.00070 -0.00519 -0.00003 0.00016 0.00000 0.00003 -0.00015 0.00001
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00048 -0.00149 -0.00002 -0.00247 0.00006 -0.00001 -0.00003 0.00000 0.00009 -0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00517 0.00517 0.00166 -0.00000 -0.00096 -0.00015 0.00015 -0.00009 -0.00000 0.00005
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00144 -0.00031 -0.00009 0.00143 0.00002 0.00003 -0.00001 0.00000 -0.00005 -0.00000
max. value= 1.95E-01, min. value= -1.70E-01
Atom # 1 - Component magn (z)
=== REAL PART:
-0.00074 -0.00344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00080 -0.00090 0.00004 -0.00090 -0.00000 -0.00035 -0.00035 -0.00000 -0.00035 0.00000
-0.00344 0.06098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 0.00009 -0.00004 0.00009 0.00000 0.00229 0.00210 -0.00002 0.00210 0.00000
0.00000 0.00000 -0.00170 -0.00002 0.00001 -0.02245 0.00029 -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 -0.00002 -0.00170 -0.00002 -0.00093 -0.02247 -0.00093 0.00000 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 -0.00170 -0.00006 0.00029 -0.02245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.02245 -0.00093 -0.00006 0.00223 0.00011 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 0.00029 -0.02247 0.00029 0.00011 0.00229 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00006 -0.00093 -0.02245 0.00006 0.00011 0.00223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00080 0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41452 0.10406 -0.00592 0.10406 0.00000 -0.00626 0.00171 0.00058 0.00171 -0.00000
-0.00090 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10406 0.41013 -0.01734 0.10013 0.01992 0.00218 -0.00625 0.00060 0.00181 -0.00034
0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00592 -0.01734 0.61046 -0.01734 0.00000 0.00077 -0.00005 -0.04188 -0.00005 0.00000
-0.00090 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10406 0.10013 -0.01734 0.41013 -0.01992 0.00218 0.00181 0.00060 -0.00625 0.00034
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01992 0.00000 -0.01992 0.60957 -0.00000 0.00155 -0.00000 -0.00155 -0.04192
-0.00035 0.00229 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00626 0.00218 0.00077 0.00218 -0.00000 -0.00017 0.00010 -0.00005 0.00010 0.00000
-0.00035 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00171 -0.00625 -0.00005 0.00181 0.00155 0.00010 -0.00016 0.00000 0.00010 -0.00008
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 0.00060 -0.04188 0.00060 -0.00000 -0.00005 0.00000 0.00288 0.00000 -0.00000
-0.00035 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00171 0.00181 -0.00005 -0.00625 -0.00155 0.00010 0.00010 0.00000 -0.00016 0.00008
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00034 0.00000 0.00034 -0.04192 0.00000 -0.00008 -0.00000 0.00008 0.00288
max. value= 6.10E-01, min. value= -4.19E-02
=== IMAGINARY PART:
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 0.00000 0.00008 0.00010 -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 -0.00009 0.00000 0.00009 0.00012 0.00000 0.00001 -0.00000 -0.00001 -0.00002
0.00000 0.00000 -0.00000 0.00000 0.00340 0.00010 0.00005 0.03998 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00006 -0.00000 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00340 -0.00000 0.00000 -0.03998 -0.00005 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00010 -0.00006 0.03998 -0.00000 -0.00004 -0.00473 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00005 0.00000 0.00005 0.00004 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.03998 0.00006 0.00010 0.00473 0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.17049 -0.00000 0.17049 -0.01147 -0.00000 -0.00519 -0.00000 0.00519 0.00286
0.00008 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17049 -0.00000 -0.01982 -0.19506 -0.02390 0.00517 -0.00007 0.00101 -0.00468 0.00113
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01982 -0.00000 -0.01982 -0.00191 -0.00000 0.00038 0.00000 -0.00038 0.00005
-0.00008 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17049 0.19506 0.01982 0.00000 -0.02390 -0.00517 0.00468 -0.00101 0.00007 0.00113
-0.00010 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01147 0.02390 0.00191 0.02390 0.00000 -0.00192 0.00059 -0.00010 0.00059 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00517 0.00000 0.00517 0.00192 -0.00000 -0.00015 0.00000 0.00015 -0.00010
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00519 0.00007 -0.00038 -0.00468 -0.00059 0.00015 -0.00000 0.00002 -0.00016 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00101 -0.00000 0.00101 0.00010 -0.00000 -0.00002 0.00000 0.00002 -0.00000
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00519 0.00468 0.00038 -0.00007 -0.00059 -0.00015 0.00016 -0.00002 0.00000 0.00002
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00286 -0.00113 -0.00005 -0.00113 0.00000 0.00010 -0.00002 0.00000 -0.00002 0.00000
max. value= 1.95E-01, min. value= -1.70E-01
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.43014 -0.17788 -0.02611 -0.17788 -0.00000 0.01030 -0.00731 0.00125 -0.00731 0.00000
-0.17788 1.43014 0.01306 -0.17788 -0.02261 -0.00731 0.01030 -0.00062 -0.00731 0.00108
-0.02611 0.01306 1.06099 0.01306 0.00000 0.00048 -0.00024 -0.07275 -0.00024 0.00000
-0.17788 -0.17788 0.01306 1.43014 0.02261 -0.00731 -0.00731 -0.00062 0.01030 -0.00108
-0.00000 -0.02261 0.00000 0.02261 1.06099 0.00000 0.00041 0.00000 -0.00041 -0.07275
0.01030 -0.00731 0.00048 -0.00731 0.00000 0.00035 -0.00013 -0.00006 -0.00013 -0.00000
-0.00731 0.01030 -0.00024 -0.00731 0.00041 -0.00013 0.00035 0.00003 -0.00013 -0.00005
0.00125 -0.00062 -0.07275 -0.00062 0.00000 -0.00006 0.00003 0.00499 0.00003 -0.00000
-0.00731 -0.00731 -0.00024 0.01030 -0.00041 -0.00013 -0.00013 0.00003 0.00035 0.00005
0.00000 0.00108 0.00000 -0.00108 -0.07275 -0.00000 -0.00005 -0.00000 0.00005 0.00499
=== IMAGINARY PART:
-0.00000 0.30985 -0.00000 -0.30985 -0.02543 0.00000 0.00965 -0.00000 -0.00965 0.00154
-0.30985 -0.00000 0.02202 0.30985 0.01271 -0.00965 0.00000 -0.00134 0.00965 -0.00077
0.00000 -0.02202 0.00000 0.02202 0.00094 0.00000 0.00023 0.00000 -0.00023 -0.00002
0.30985 -0.30985 -0.02202 -0.00000 0.01271 0.00965 -0.00965 0.00134 0.00000 -0.00077
0.02543 -0.01271 -0.00094 -0.01271 -0.00000 -0.00026 0.00013 0.00002 0.00013 0.00000
-0.00000 0.00965 -0.00000 -0.00965 0.00026 0.00000 0.00028 0.00000 -0.00028 -0.00005
-0.00965 -0.00000 -0.00023 0.00965 -0.00013 -0.00028 -0.00000 0.00004 0.00028 0.00002
0.00000 0.00134 -0.00000 -0.00134 -0.00002 -0.00000 -0.00004 0.00000 0.00004 0.00000
0.00965 -0.00965 0.00023 -0.00000 -0.00013 0.00028 -0.00028 -0.00004 -0.00000 0.00002
-0.00154 0.00077 0.00002 0.00077 -0.00000 0.00005 -0.00002 -0.00000 -0.00002 0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.41013 0.10406 0.02592 0.10013 -0.00505 -0.00625 0.00218 -0.00059 0.00181 0.00036
0.10406 0.41452 0.00296 0.10406 -0.00512 0.00171 -0.00626 -0.00029 0.00171 0.00050
0.02592 0.00296 0.60979 -0.00858 -0.00038 0.00137 -0.00038 -0.04191 -0.00132 -0.00002
0.10013 0.10406 -0.00858 0.41013 -0.02497 0.00181 0.00218 -0.00001 -0.00625 0.00069
-0.00505 -0.00512 -0.00038 -0.02497 0.61024 0.00073 0.00067 -0.00002 -0.00082 -0.04189
-0.00625 0.00171 0.00137 0.00181 0.00073 -0.00016 0.00010 -0.00007 0.00010 -0.00004
0.00218 -0.00626 -0.00038 0.00218 0.00067 0.00010 -0.00017 0.00002 0.00010 -0.00004
-0.00059 -0.00029 -0.04191 -0.00001 -0.00002 -0.00007 0.00002 0.00288 0.00007 0.00000
0.00181 0.00171 -0.00132 -0.00625 -0.00082 0.00010 0.00010 0.00007 -0.00016 0.00004
0.00036 0.00050 -0.00002 0.00069 -0.04189 -0.00004 -0.00004 0.00000 0.00004 0.00288
=== IMAGINARY PART:
0.00000 -0.17049 0.01079 0.19506 0.02912 0.00007 -0.00517 -0.00048 0.00468 -0.00144
0.17049 0.00000 0.00994 -0.17049 0.00574 0.00519 -0.00000 -0.00247 -0.00519 -0.00143
-0.01079 -0.00994 -0.00000 -0.03061 -0.00191 -0.00032 0.00166 -0.00002 -0.00070 0.00009
-0.19506 0.17049 0.03061 -0.00000 -0.00522 -0.00468 0.00517 -0.00149 -0.00007 0.00031
-0.02912 -0.00574 0.00191 0.00522 0.00000 -0.00062 0.00096 -0.00006 0.00003 0.00002
-0.00007 -0.00519 0.00032 0.00468 0.00062 0.00000 -0.00015 -0.00001 0.00016 -0.00003
0.00517 0.00000 -0.00166 -0.00517 -0.00096 0.00015 0.00000 0.00009 -0.00015 0.00005
0.00048 0.00247 0.00002 0.00149 0.00006 0.00001 -0.00009 0.00000 0.00003 -0.00000
-0.00468 0.00519 0.00070 0.00007 -0.00003 -0.00016 0.00015 -0.00003 -0.00000 0.00001
0.00144 0.00143 -0.00009 -0.00031 -0.00002 0.00003 -0.00005 0.00000 -0.00001 -0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.41013 0.10013 0.02592 0.10406 0.00505 -0.00625 0.00181 -0.00059 0.00218 -0.00036
0.10013 0.41013 -0.00858 0.10406 0.02497 0.00181 -0.00625 -0.00001 0.00218 -0.00069
0.02592 -0.00858 0.60979 0.00296 0.00038 0.00137 -0.00132 -0.04191 -0.00038 0.00002
0.10406 0.10406 0.00296 0.41452 0.00512 0.00171 0.00171 -0.00029 -0.00626 -0.00050
0.00505 0.02497 0.00038 0.00512 0.61024 -0.00073 0.00082 0.00002 -0.00067 -0.04189
-0.00625 0.00181 0.00137 0.00171 -0.00073 -0.00016 0.00010 -0.00007 0.00010 0.00004
0.00181 -0.00625 -0.00132 0.00171 0.00082 0.00010 -0.00016 0.00007 0.00010 -0.00004
-0.00059 -0.00001 -0.04191 -0.00029 0.00002 -0.00007 0.00007 0.00288 0.00002 -0.00000
0.00218 0.00218 -0.00038 -0.00626 -0.00067 0.00010 0.00010 0.00002 -0.00017 0.00004
-0.00036 -0.00069 0.00002 -0.00050 -0.04189 0.00004 -0.00004 -0.00000 0.00004 0.00288
=== IMAGINARY PART:
-0.00000 -0.19506 -0.01079 0.17049 0.02912 -0.00007 -0.00468 0.00048 0.00517 -0.00144
0.19506 0.00000 -0.03061 -0.17049 -0.00522 0.00468 0.00007 0.00149 -0.00517 0.00031
0.01079 0.03061 0.00000 0.00994 -0.00191 0.00032 0.00070 0.00002 -0.00166 0.00009
-0.17049 0.17049 -0.00994 0.00000 0.00574 -0.00519 0.00519 0.00247 0.00000 -0.00143
-0.02912 0.00522 0.00191 -0.00574 -0.00000 -0.00062 0.00003 -0.00006 0.00096 -0.00002
0.00007 -0.00468 -0.00032 0.00519 0.00062 -0.00000 -0.00016 0.00001 0.00015 -0.00003
0.00468 -0.00007 -0.00070 -0.00519 -0.00003 0.00016 0.00000 0.00003 -0.00015 0.00001
-0.00048 -0.00149 -0.00002 -0.00247 0.00006 -0.00001 -0.00003 0.00000 0.00009 -0.00000
-0.00517 0.00517 0.00166 -0.00000 -0.00096 -0.00015 0.00015 -0.00009 -0.00000 0.00005
0.00144 -0.00031 -0.00009 0.00143 0.00002 0.00003 -0.00001 0.00000 -0.00005 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.41452 0.10406 -0.00592 0.10406 0.00000 -0.00626 0.00171 0.00058 0.00171 -0.00000
0.10406 0.41013 -0.01734 0.10013 0.01992 0.00218 -0.00625 0.00060 0.00181 -0.00034
-0.00592 -0.01734 0.61046 -0.01734 0.00000 0.00077 -0.00005 -0.04188 -0.00005 0.00000
0.10406 0.10013 -0.01734 0.41013 -0.01992 0.00218 0.00181 0.00060 -0.00625 0.00034
0.00000 0.01992 0.00000 -0.01992 0.60957 -0.00000 0.00155 -0.00000 -0.00155 -0.04192
-0.00626 0.00218 0.00077 0.00218 -0.00000 -0.00017 0.00010 -0.00005 0.00010 0.00000
0.00171 -0.00625 -0.00005 0.00181 0.00155 0.00010 -0.00016 0.00000 0.00010 -0.00008
0.00058 0.00060 -0.04188 0.00060 -0.00000 -0.00005 0.00000 0.00288 0.00000 -0.00000
0.00171 0.00181 -0.00005 -0.00625 -0.00155 0.00010 0.00010 0.00000 -0.00016 0.00008
-0.00000 -0.00034 0.00000 0.00034 -0.04192 0.00000 -0.00008 -0.00000 0.00008 0.00288
=== IMAGINARY PART:
-0.00000 -0.17049 -0.00000 0.17049 -0.01147 -0.00000 -0.00519 -0.00000 0.00519 0.00286
0.17049 -0.00000 -0.01982 -0.19506 -0.02390 0.00517 -0.00007 0.00101 -0.00468 0.00113
0.00000 0.01982 -0.00000 -0.01982 -0.00191 -0.00000 0.00038 0.00000 -0.00038 0.00005
-0.17049 0.19506 0.01982 0.00000 -0.02390 -0.00517 0.00468 -0.00101 0.00007 0.00113
0.01147 0.02390 0.00191 0.02390 0.00000 -0.00192 0.00059 -0.00010 0.00059 -0.00000
0.00000 -0.00517 0.00000 0.00517 0.00192 -0.00000 -0.00015 0.00000 0.00015 -0.00010
0.00519 0.00007 -0.00038 -0.00468 -0.00059 0.00015 -0.00000 0.00002 -0.00016 0.00002
0.00000 -0.00101 -0.00000 0.00101 0.00010 -0.00000 -0.00002 0.00000 0.00002 -0.00000
-0.00519 0.00468 0.00038 -0.00007 -0.00059 -0.00015 0.00016 -0.00002 0.00000 0.00002
-0.00286 -0.00113 -0.00005 -0.00113 0.00000 0.00010 -0.00002 0.00000 -0.00002 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.21534203E+01
local Mag. y is 0.21534203E+01
local Mag. z is 0.21534203E+01
norm of Mag. is 0.37298333E+01
(along mag axis) occ. for majority spin is = 4.63182
(along mag axis) occ. for minority spin is = 0.90199
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.78414, -0.00000) ( -0.02987, 0.05806) ( -0.01412, -0.00000) ( -0.02987, -0.05806) ( 0.00000, -0.01672) (
( -0.02987, -0.05806) ( 0.78227, -0.00000) ( -0.00177, 0.00109) ( -0.03150, 0.04746) ( -0.00159, -0.00470) (
( -0.01412, 0.00000) ( -0.00177, -0.00109) ( 0.74766, 0.00000) ( -0.00177, 0.00109) ( 0.00000, -0.00043) (
( -0.02987, 0.05806) ( -0.03150, -0.04746) ( -0.00177, -0.00109) ( 0.78227, 0.00000) ( 0.00159, -0.00470) (
( 0.00000, 0.01672) ( -0.00159, 0.00470) ( 0.00000, 0.00043) ( 0.00159, 0.00470) ( 0.74729, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.42769, 0.00000) ( -0.11740, 0.20030) ( -0.00866, -0.00000) ( -0.11740, -0.20030) ( -0.00000, -0.00549) (
( -0.11740, -0.20030) ( 0.42956, 0.00000) ( 0.01315, 0.01814) ( -0.11576, 0.21090) ( -0.01814, 0.01580) (
( -0.00866, 0.00000) ( 0.01315, -0.01814) ( 0.20152, 0.00000) ( 0.01315, 0.01814) ( -0.00000, 0.00124) (
( -0.11740, 0.20030) ( -0.11576, -0.21090) ( 0.01315, -0.01814) ( 0.42956, -0.00000) ( 0.01814, 0.01580) (
( -0.00000, 0.00549) ( -0.01814, -0.01580) ( -0.00000, -0.00124) ( 0.01814, -0.01580) ( 0.20188, -0.00000) (
Occupation matrix for component up-dwn
( 0.17636, -0.17636) ( -0.03796, -0.11325) ( 0.00628, -0.00628) ( 0.11325, 0.03796) ( 0.01018, 0.01018) (
( 0.12549, 0.02899) ( 0.17823, -0.17636) ( -0.01177, 0.00830) ( -0.02735, -0.11488) ( -0.00462, -0.00779) (
( 0.01551, -0.01551) ( 0.01450, -0.00142) ( 0.27280, -0.27280) ( 0.00142, -0.01450) ( -0.00099, -0.00099) (
( -0.02899, -0.12549) ( 0.11488, 0.02735) ( -0.00830, 0.01177) ( 0.17636, -0.17823) ( -0.00779, -0.00462) (
( -0.01483, -0.01483) ( -0.00011, -0.01341) ( 0.00068, 0.00068) ( -0.01341, -0.00011) ( 0.27298, -0.27298) (
Occupation matrix for component dwn-up
( 0.17636, 0.17636) ( 0.12549, -0.02899) ( 0.01551, 0.01551) ( -0.02899, 0.12549) ( -0.01483, 0.01483) (
( -0.03796, 0.11325) ( 0.17823, 0.17636) ( 0.01450, 0.00142) ( 0.11488, -0.02735) ( -0.00011, 0.01341) (
( 0.00628, 0.00628) ( -0.01177, -0.00830) ( 0.27280, 0.27280) ( -0.00830, -0.01177) ( 0.00068, -0.00068) (
( 0.11325, -0.03796) ( -0.02735, 0.11488) ( 0.00142, 0.01450) ( 0.17636, 0.17823) ( -0.01341, 0.00011) (
( 0.01018, -0.01018) ( -0.00462, 0.00779) ( -0.00099, 0.00099) ( -0.00779, 0.00462) ( 0.27298, 0.27298) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.78243, 0.00000) ( 0.01724, 0.01724) ( 0.00000, -0.00968) ( -0.04241, 0.04241) ( -0.01842, 0.00000) (
( 0.01724, -0.01724) ( 0.73481, 0.00000) ( -0.00202, -0.00202) ( 0.00000, 0.03150) ( -0.01095, 0.01095) (
( 0.00000, 0.00968) ( -0.00202, 0.00202) ( 0.74766, 0.00000) ( 0.00048, 0.00048) ( -0.00000, -0.01029) (
( -0.04241, -0.04241) ( 0.00000, -0.03150) ( 0.00048, -0.00048) ( 0.82972, 0.00000) ( 0.04552, 0.04552) (
( -0.01842, -0.00000) ( -0.01095, -0.01095) ( -0.00000, 0.01029) ( 0.04552, -0.04552) ( 0.74900, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.32027, -0.00000) ( 0.04262, 0.04262) ( -0.00000, -0.00700) ( -0.17582, 0.17582) ( -0.11290, -0.00000) (
( 0.04262, -0.04262) ( 0.21865, -0.00000) ( -0.00353, -0.00353) ( 0.00000, 0.11576) ( -0.04028, 0.04028) (
( -0.00000, 0.00700) ( -0.00353, 0.00353) ( 0.20152, 0.00000) ( -0.02213, -0.02213) ( -0.00000, -0.00524) (
( -0.17582, -0.17582) ( 0.00000, -0.11576) ( -0.02213, 0.02213) ( 0.64046, -0.00000) ( 0.14188, 0.14188) (
( -0.11290, 0.00000) ( -0.04028, -0.04028) ( -0.00000, 0.00524) ( 0.14188, -0.14188) ( 0.30929, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.21216, -0.21216) ( -0.05137, 0.00000) ( 0.00492, 0.00492) ( 0.00000, -0.11314) ( 0.05063, -0.05063) (
( 0.00000, 0.02437) ( 0.24841, -0.24841) ( -0.01174, 0.00000) ( -0.04283, -0.04283) ( 0.00000, -0.03361) (
( -0.01167, -0.01167) ( 0.00000, -0.02051) ( 0.27280, -0.27280) ( -0.00201, 0.00000) ( 0.01027, 0.01027) (
( 0.13328, -0.00000) ( 0.04470, 0.04470) ( 0.00000, -0.01665) ( 0.10617, -0.10617) ( -0.11770, 0.00000) (
( 0.04599, -0.04599) ( 0.02455, 0.00000) ( -0.00396, -0.00396) ( 0.00000, 0.11336) ( 0.23717, -0.23717) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.21216, 0.21216) ( 0.00000, -0.02437) ( -0.01167, 0.01167) ( 0.13328, 0.00000) ( 0.04599, 0.04599) (
( -0.05137, -0.00000) ( 0.24841, 0.24841) ( 0.00000, 0.02051) ( 0.04470, -0.04470) ( 0.02455, -0.00000) (
( 0.00492, -0.00492) ( -0.01174, 0.00000) ( 0.27280, 0.27280) ( 0.00000, 0.01665) ( -0.00396, 0.00396) (
( 0.00000, 0.11314) ( -0.04283, 0.04283) ( -0.00201, 0.00000) ( 0.10617, 0.10617) ( 0.00000, -0.11336) (
( 0.05063, 0.05063) ( 0.00000, 0.03361) ( 0.01027, -0.01027) ( -0.11770, 0.00000) ( 0.23717, 0.23717) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.711, -0.000) ( -0.078, -0.078) ( 0.000, 0.107) ( -0.083, 0.083) ( -0.171, 0.171) ( -0.195, -0.000) ( 0.056, 0.056) ( -0.000, 0.111) ( 0.023, -0.023) ( 0.027, -0.000) (
( -0.078, 0.078) ( 0.533, 0.000) ( -0.095, -0.095) ( -0.000, 0.027) ( -0.000, -0.014) ( -0.179, 0.179) ( -0.259, -0.000) ( 0.147, 0.147) ( -0.000, -0.002) ( 0.006, -0.006) (
( -0.000, -0.107) ( -0.095, 0.095) ( 0.685, -0.000) ( 0.056, 0.056) ( -0.129, -0.129) ( 0.000, -0.032) ( -0.167, 0.167) ( -0.053, -0.000) ( 0.120, 0.120) ( 0.000, -0.081) (
( -0.083, -0.083) ( -0.000, -0.027) ( 0.056, -0.056) ( 0.508, -0.000) ( -0.161, 0.000) ( -0.021, -0.021) ( -0.000, 0.037) ( 0.057, -0.057) ( -0.279, -0.000) ( 0.192, 0.192) (
( -0.171, -0.171) ( -0.000, 0.014) ( -0.129, 0.129) ( -0.161, -0.000) ( 0.320, -0.000) ( 0.133, 0.133) ( -0.000, -0.021) ( -0.120, 0.120) ( 0.069, -0.000) ( 0.046, 0.046) (
( -0.195, -0.000) ( -0.179, -0.179) ( -0.000, 0.032) ( -0.021, 0.021) ( 0.133, -0.133) ( 0.290, -0.000) ( 0.145, 0.145) ( 0.000, 0.044) ( 0.013, -0.013) ( 0.014, -0.000) (
( 0.056, -0.056) ( -0.259, -0.000) ( -0.167, -0.167) ( 0.000, -0.037) ( 0.000, 0.021) ( 0.145, -0.145) ( 0.403, 0.000) ( 0.135, 0.135) ( 0.000, 0.018) ( -0.010, 0.010) (
( -0.000, -0.111) ( 0.147, -0.147) ( -0.053, -0.000) ( 0.057, 0.057) ( -0.120, -0.120) ( 0.000, -0.044) ( 0.135, -0.135) ( 0.703, -0.000) ( 0.104, 0.104) ( -0.000, -0.080) (
( 0.023, 0.023) ( -0.000, 0.002) ( 0.120, -0.120) ( -0.279, 0.000) ( 0.069, -0.000) ( 0.013, 0.013) ( -0.000, -0.018) ( 0.104, -0.104) ( 0.631, 0.000) ( 0.147, 0.147) (
( 0.027, 0.000) ( 0.006, 0.006) ( 0.000, 0.081) ( 0.192, -0.192) ( 0.046, -0.046) ( 0.014, -0.000) ( -0.010, -0.010) ( -0.000, 0.080) ( 0.147, -0.147) ( 0.749, 0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.622E-13; max= 68.674E-12
0.0000 0.0000 0.0000 1 6.86741E-11 kpt; spin; max resid(k); each band:
2.29E-17 1.31E-17 3.61E-18 1.82E-18 3.29E-18 3.94E-18 1.99E-18 2.33E-18
2.16E-17 3.12E-17 1.19E-15 2.80E-16 1.54E-15 1.14E-16 5.30E-15 3.33E-16
3.81E-16 6.91E-15 9.70E-16 5.87E-16 1.92E-19 5.64E-19 2.12E-19 6.87E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 1.3463E-28; max dE/dt= 1.3463E-28; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t78o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.34265 Average Vxc (hartree)= -0.51989
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.88255 -2.73166 -1.66384 -1.65569 -1.61324 -1.50337 -1.49750 -1.47039
0.00328 0.04573 0.13968 0.18477 0.18620 0.20158 0.20512 0.29109
0.42880 0.43427 0.51905 0.52315 1.19450 1.19451 1.20247 1.22381
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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8110E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7176E+00 at reduced coord. 0.0000 0.0000 0.9583
) Minimum= 3.0291E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0291E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 4.0361E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8975E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -9.7155E-06 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= -9.7155E-06 at reduced coord. 0.5000 0.2500 0.7500
Integrated= 2.3056E+00
y component of magnetization [el/Bohr^3]
) Maximum= 4.0361E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8975E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -9.7155E-06 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= -9.7155E-06 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3056E+00
z component of magnetization [el/Bohr^3]
) Maximum= 4.0361E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8975E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -9.7155E-06 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= -9.7155E-06 at reduced coord. 0.2500 0.7500 0.5000
Integrated= 2.3056E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 6.9908E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.7507E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.6620E-05 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.6620E-05 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 3.9937E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.9722E-01 at reduced coord. 0.6250 0.6250 0.6250
)Next maximum= 4.9722E-01 at reduced coord. 0.3750 0.3750 0.3750
) Minimum= 5.4867E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 5.4867E-04 at reduced coord. 0.2500 0.7500 0.5000
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 8.33889343350005E+00
hartree : 2.40712012483336E+01
xc : -1.17561931148480E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.94564032319966E+01
spherical_terms : 3.90145556846531E+00
internal : -1.24799992647522E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy : -1.24799992647522E+02
total_energy_eV : -3.39598050565689E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.37607917962231E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.03749377074355E+01
spherical_terms : -1.07653165975132E+01
internal : -1.24799992652148E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy_dc : -1.24799992652148E+02
total_energy_dc_eV : -3.39598050578277E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.18044217E-04 sigma(3 2)= -8.59681046E-04
sigma(2 2)= -3.18044217E-04 sigma(3 1)= -8.59681046E-04
sigma(3 3)= -3.18044217E-04 sigma(2 1)= -8.59681046E-04
-Cartesian components of stress tensor (GPa) [Pressure= 9.3572E+00 GPa]
- sigma(1 1)= -9.35718235E+00 sigma(3 2)= -2.52926853E+01
- sigma(2 2)= -9.35718235E+00 sigma(3 1)= -2.52926853E+01
- sigma(3 3)= -9.35718235E+00 sigma(2 1)= -2.52926853E+01
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL (no use of occupation matrix) - experimental
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 17, nstep: 33, nline: 12, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -123.98385263671 -1.240E+02 3.864E+00 1.168E+01
ETOT 2 -124.72849929763 -7.446E-01 6.144E-04 8.940E+00
ETOT 3 -124.79139994255 -6.290E-02 1.336E-02 1.293E+00
ETOT 4 -124.79549464313 -4.095E-03 7.674E-04 3.533E-01
ETOT 5 -124.79761467311 -2.120E-03 7.930E-04 5.416E-02
ETOT 6 -124.79841900523 -8.043E-04 2.597E-04 1.051E-02
ETOT 7 -124.79928072494 -8.617E-04 1.972E-03 3.061E-03
ETOT 8 -124.79974660543 -4.659E-04 2.623E-03 9.240E-04
ETOT 9 -124.79990106637 -1.545E-04 1.394E-04 5.197E-04
ETOT 10 -124.79994506808 -4.400E-05 1.150E-04 2.401E-04
ETOT 11 -124.79997978275 -3.471E-05 1.119E-04 5.826E-05
ETOT 12 -124.79998877195 -8.989E-06 3.067E-05 1.432E-05
ETOT 13 -124.79999177778 -3.006E-06 3.415E-06 5.170E-06
ETOT 14 -124.79999242844 -6.507E-07 3.835E-06 1.836E-06
ETOT 15 -124.79999258426 -1.558E-07 6.634E-08 7.761E-07
ETOT 16 -124.79999260905 -2.479E-08 1.847E-08 3.250E-07
ETOT 17 -124.79999263003 -2.098E-08 5.461E-08 1.757E-07
ETOT 18 -124.79999264332 -1.329E-08 1.331E-07 8.381E-08
ETOT 19 -124.79999264778 -4.453E-09 8.814E-09 3.680E-08
ETOT 20 -124.79999265024 -2.461E-09 6.076E-08 1.399E-08
ETOT 21 -124.79999265137 -1.129E-09 5.709E-09 4.446E-09
ETOT 22 -124.79999265183 -4.591E-10 1.470E-09 2.194E-09
ETOT 23 -124.79999265207 -2.439E-10 2.378E-09 4.248E-10
ETOT 24 -124.79999265216 -9.061E-11 1.490E-10 2.834E-10
ETOT 25 -124.79999265214 1.617E-11 9.081E-11 3.946E-11
ETOT 26 -124.79999265214 2.814E-12 2.349E-11 1.304E-11
ETOT 27 -124.79999265215 -5.073E-12 8.830E-11 2.865E-12
ETOT 28 -124.79999265215 -2.842E-12 1.716E-11 2.319E-12
ETOT 29 -124.79999265215 1.236E-12 7.346E-11 5.252E-13
ETOT 30 -124.79999265215 1.023E-12 1.555E-11 1.069E-13
ETOT 31 -124.79999265215 -1.535E-12 7.055E-11 4.141E-14
ETOT 32 -124.79999265215 8.953E-13 1.589E-11 9.445E-15
ETOT 33 -124.79999265215 -2.842E-13 6.906E-11 8.158E-15
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.18044655E-04 sigma(3 2)= -8.59681133E-04
sigma(2 2)= -3.18044655E-04 sigma(3 1)= -8.59681133E-04
sigma(3 3)= -3.18044655E-04 sigma(2 1)= -8.59681133E-04
scprqt: WARNING -
nstep= 33 was not enough SCF cycles to converge;
density residual= 8.158E-15 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: -2.842E-13, res2: 8.158E-15, residm: 6.906E-11, diffor: null, }
etotal : -1.24799993E+02
entropy : 0.00000000E+00
fermie : 3.42645508E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.18044655E-04, -8.59681133E-04, -8.59681133E-04, ]
- [ -8.59681133E-04, -3.18044655E-04, -8.59681133E-04, ]
- [ -8.59681133E-04, -8.59681133E-04, -3.18044655E-04, ]
pressure_GPa: 9.3572E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.01261 14.175810 2.163263 2.163263 2.163263
---------------------------------------------------------------------
Total magnetization (spheres) 2.163263 2.163263 2.163263
Total magnetization (exact) 2.305588 2.305588 2.305588
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.771354586820337
Compensation charge over fine fft grid = 9.771343445260563
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.06474 0.24320 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00705 -0.00692 0.00001 -0.00692 0.00000 0.00634 0.00623 -0.00001 0.00623 0.00000
0.24320 0.07117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00099 0.00099 -0.00000 0.00099 0.00000 -0.00075 -0.00075 -0.00000 -0.00075 0.00000
0.00000 0.00000 -1.58758 -0.00665 -0.00677 0.07149 0.00076 0.00077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00665 -1.58756 -0.00665 0.00076 0.07149 0.00076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00677 -0.00665 -1.58758 0.00077 0.00076 0.07149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07149 0.00076 0.00077 0.02117 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00076 0.07149 0.00076 -0.00007 0.02117 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00077 0.00076 0.07149 -0.00007 -0.00007 0.02117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00705 0.00099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13662 -0.00588 0.00832 -0.00588 0.00000 -0.30559 0.00467 -0.00422 0.00467 0.00000
-0.00692 0.00099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00588 -0.13623 -0.00232 -0.00542 0.00502 0.00467 -0.30573 0.00146 0.00453 -0.00288
0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00832 -0.00232 -0.14080 -0.00232 0.00000 -0.00422 0.00146 -0.30131 0.00146 0.00000
-0.00692 0.00099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00588 -0.00542 -0.00232 -0.13623 -0.00502 0.00467 0.00453 0.00146 -0.30573 0.00288
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00502 0.00000 -0.00502 -0.14071 0.00000 -0.00288 0.00000 0.00288 -0.30134
0.00634 -0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30559 0.00467 -0.00422 0.00467 0.00000 0.75146 -0.00405 0.00633 -0.00405 0.00000
0.00623 -0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00467 -0.30573 0.00146 0.00453 -0.00288 -0.00405 0.75176 -0.00173 -0.00368 0.00378
-0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00422 0.00146 -0.30131 0.00146 0.00000 0.00633 -0.00173 0.74840 -0.00173 0.00000
0.00623 -0.00075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00467 0.00453 0.00146 -0.30573 0.00288 -0.00405 -0.00368 -0.00173 0.75176 -0.00378
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00288 0.00000 0.00288 -0.30134 0.00000 0.00378 0.00000 -0.00378 0.74847
max. value= 7.52E-01, min. value= -2.06E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.01850 0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00273 -0.00000 -0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00880 -0.00000 -0.00880 -0.00405 -0.00000 -0.00301 -0.00000 0.00301 0.00283
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00880 -0.00000 -0.00098 0.00580 -0.00131 0.00301 -0.00000 0.00034 -0.00126 0.00045
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00098 -0.00000 -0.00098 -0.00006 -0.00000 -0.00034 -0.00000 0.00034 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00880 -0.00580 0.00098 -0.00000 -0.00131 -0.00301 0.00126 -0.00034 -0.00000 0.00045
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00405 0.00131 0.00006 0.00131 -0.00000 -0.00283 -0.00045 -0.00002 -0.00045 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00301 0.00000 0.00301 0.00283 -0.00000 0.00710 -0.00000 -0.00710 -0.00396
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00301 0.00000 0.00034 -0.00126 0.00045 -0.00710 -0.00000 -0.00079 0.00434 -0.00106
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00034 0.00002 0.00000 0.00079 -0.00000 -0.00079 -0.00005
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00301 0.00126 -0.00034 0.00000 0.00045 0.00710 -0.00434 0.00079 -0.00000 -0.00106
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00283 -0.00045 -0.00002 -0.00045 0.00000 0.00396 0.00106 0.00005 0.00106 -0.00000
max. value= 1.85E-02, min. value= -8.80E-03
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.01373 0.23066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00446 -0.00458 -0.00001 -0.00458 0.00000 0.00403 0.00414 0.00001 0.00414 0.00000
0.23066 0.07255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00065 0.00066 0.00000 0.00066 0.00000 -0.00048 -0.00048 0.00000 -0.00048 0.00000
0.00000 0.00000 -1.52042 -0.00446 -0.00435 0.06289 0.00051 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 -0.00446 -1.52043 -0.00446 0.00051 0.06289 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00435 -0.00446 -1.52042 0.00050 0.00051 0.06289 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06289 0.00051 0.00050 0.02197 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00051 0.06289 0.00051 -0.00005 0.02197 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00050 0.00051 0.06289 -0.00005 -0.00005 0.02197 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00446 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03571 0.01539 0.00874 0.01539 0.00000 -0.36783 -0.00425 -0.00452 -0.00425 0.00000
-0.00458 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01539 -0.03610 -0.00620 0.01493 0.00975 -0.00425 -0.36770 0.00291 -0.00411 -0.00469
-0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00874 -0.00620 0.00869 -0.00620 0.00000 -0.00452 0.00291 -0.38438 0.00291 0.00000
-0.00458 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01539 0.01493 -0.00620 -0.03610 -0.00975 -0.00425 -0.00411 0.00291 -0.36770 0.00469
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00975 0.00000 -0.00975 0.00860 0.00000 -0.00469 0.00000 0.00469 -0.38435
0.00403 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.36783 -0.00425 -0.00452 -0.00425 0.00000 0.82976 0.01259 0.00664 0.01259 0.00000
0.00414 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00425 -0.36770 0.00291 -0.00411 -0.00469 0.01259 0.82945 -0.00476 0.01222 0.00745
0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00452 0.00291 -0.38438 0.00291 0.00000 0.00664 -0.00476 0.86493 -0.00476 0.00000
0.00414 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00425 -0.00411 0.00291 -0.36770 0.00469 0.01259 0.01222 -0.00476 0.82945 -0.00745
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00469 0.00000 0.00469 -0.38435 0.00000 0.00745 0.00000 -0.00745 0.86486
max. value= 8.65E-01, min. value= -2.01E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00273 -0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.02975 -0.00000 -0.02975 0.00555 -0.00000 -0.01019 -0.00000 0.01019 -0.00335
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02975 -0.00000 -0.00031 0.03274 0.00057 0.01019 -0.00000 0.00011 -0.01194 -0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00000 -0.00031 0.00017 -0.00000 -0.00011 -0.00000 0.00011 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02975 -0.03274 0.00031 -0.00000 0.00057 -0.01019 0.01194 -0.00011 -0.00000 -0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00555 -0.00057 -0.00017 -0.00057 -0.00000 0.00335 0.00019 0.00006 0.00019 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01019 0.00000 0.01019 -0.00335 -0.00000 0.02400 -0.00000 -0.02400 0.00517
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01019 0.00000 0.00011 -0.01194 -0.00019 -0.02400 -0.00000 -0.00025 0.02676 0.00046
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00011 -0.00006 0.00000 0.00025 -0.00000 -0.00025 0.00014
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01019 0.01194 -0.00011 0.00000 -0.00019 0.02400 -0.02676 0.00025 -0.00000 0.00046
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00335 0.00019 0.00006 0.00019 0.00000 -0.00517 -0.00046 -0.00014 -0.00046 -0.00000
max. value= 2.97E-02, min. value= -3.27E-02
Atom # 1 - Component up-dwn
=== REAL PART:
-0.02550 0.00627 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00117 -0.00130 -0.00000 -0.00117 0.00001 0.00105 0.00115 0.00000 0.00105 -0.00001
0.00627 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00017 0.00000 0.00016 -0.00000 -0.00014 -0.00013 0.00000 -0.00014 -0.00000
0.00000 0.00000 -0.03358 -0.00121 -0.00109 0.00430 0.00013 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00121 -0.03358 0.01741 0.00013 0.00430 -0.00261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00109 -0.01960 -0.03357 0.00012 0.00286 0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00430 0.00013 0.00012 -0.00040 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00013 0.00430 -0.00261 -0.00001 -0.00040 0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00012 0.00286 0.00430 -0.00001 -0.00042 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05006 -0.02411 -0.00366 0.00030 0.00126 0.03098 0.00980 0.00136 0.00073 -0.00043
-0.00130 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00283 -0.05046 -0.00088 -0.02111 -0.00000 -0.00088 0.03112 0.00026 0.00805 0.00007
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00237 0.00109 -0.07468 0.00523 -0.00008 0.00092 -0.00041 0.04151 -0.00310 0.00003
-0.00117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02065 -0.00016 -0.00308 -0.05006 0.00526 0.00791 0.00087 0.00225 0.03098 -0.00262
0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00036 0.00016 0.00046 -0.07472 0.00009 0.00019 -0.00005 0.00047 0.04153
0.00105 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03098 0.00980 0.00136 0.00073 -0.00043 -0.03884 -0.01953 -0.00287 0.00050 0.00101
0.00115 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00088 0.03112 0.00026 0.00805 0.00007 0.00289 -0.03915 -0.00071 -0.01677 0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 -0.00041 0.04151 -0.00310 0.00003 -0.00183 0.00087 -0.05821 0.00479 -0.00006
0.00105 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00791 0.00087 0.00225 0.03098 -0.00262 -0.01640 0.00013 -0.00312 -0.03884 0.00451
-0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00019 -0.00005 0.00047 0.04153 -0.00022 -0.00028 0.00013 -0.00005 -0.05825
max. value= 4.15E-02, min. value= -7.47E-02
=== IMAGINARY PART:
0.02550 -0.00627 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 0.00117 0.00000 0.00130 0.00001 -0.00105 -0.00105 -0.00000 -0.00115 -0.00001
-0.00627 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 -0.00016 -0.00000 -0.00017 -0.00000 0.00014 0.00014 -0.00000 0.00013 -0.00000
0.00000 0.00000 0.03357 0.01960 0.00109 -0.00430 -0.00286 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01741 0.03358 0.00121 0.00261 -0.00430 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00109 0.00121 0.03358 -0.00012 -0.00013 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00430 -0.00286 -0.00012 0.00040 0.00042 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 0.00261 -0.00430 -0.00013 -0.00039 0.00040 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 -0.00012 -0.00013 -0.00430 0.00001 0.00001 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00117 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05006 -0.00030 0.00366 0.02411 0.00126 -0.03098 -0.00073 -0.00136 -0.00980 -0.00043
0.00117 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02065 0.05006 0.00308 0.00016 0.00526 -0.00791 -0.03098 -0.00225 -0.00087 -0.00262
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00237 -0.00523 0.07468 -0.00109 -0.00008 -0.00092 0.00310 -0.04151 0.00041 0.00003
0.00130 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00283 0.02111 0.00088 0.05046 -0.00000 0.00088 -0.00805 -0.00026 -0.03112 0.00007
0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00046 0.00016 -0.00036 0.07472 0.00009 0.00047 -0.00005 0.00019 -0.04153
-0.00105 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03098 -0.00073 -0.00136 -0.00980 -0.00043 0.03884 -0.00050 0.00287 0.01953 0.00101
-0.00105 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00791 -0.03098 -0.00225 -0.00087 -0.00262 0.01640 0.03884 0.00312 -0.00013 0.00451
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00092 0.00310 -0.04151 0.00041 0.00003 0.00183 -0.00479 0.05821 -0.00087 -0.00006
-0.00115 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00088 -0.00805 -0.00026 -0.03112 0.00007 -0.00289 0.01677 0.00071 0.03915 0.00001
-0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00047 -0.00005 0.00019 -0.04153 -0.00022 -0.00005 0.00013 -0.00028 0.05825
max. value= 7.47E-02, min. value= -4.15E-02
Atom # 1 - Component dwn-up
=== REAL PART:
-0.02550 0.00627 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00117 -0.00130 -0.00000 -0.00117 0.00001 0.00105 0.00115 0.00000 0.00105 -0.00001
0.00627 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00017 0.00000 0.00016 -0.00000 -0.00014 -0.00013 0.00000 -0.00014 -0.00000
0.00000 0.00000 -0.03358 -0.00121 -0.00109 0.00430 0.00013 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00121 -0.03358 -0.01960 0.00013 0.00430 0.00286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00109 0.01741 -0.03357 0.00012 -0.00261 0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00430 0.00013 0.00012 -0.00040 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00013 0.00430 0.00286 -0.00001 -0.00040 -0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00012 -0.00261 0.00430 -0.00001 0.00039 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05006 0.00283 -0.00237 -0.02065 -0.00026 0.03098 -0.00088 0.00092 0.00791 0.00009
-0.00130 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02411 -0.05046 0.00109 -0.00016 -0.00036 0.00980 0.03112 -0.00041 0.00087 0.00019
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00366 -0.00088 -0.07468 -0.00308 0.00016 0.00136 0.00026 0.04151 0.00225 -0.00005
-0.00117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.02111 0.00523 -0.05006 0.00046 0.00073 0.00805 -0.00310 0.03098 0.00047
0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00126 -0.00000 -0.00008 0.00526 -0.07472 -0.00043 0.00007 0.00003 -0.00262 0.04153
0.00105 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03098 -0.00088 0.00092 0.00791 0.00009 -0.03884 0.00289 -0.00183 -0.01640 -0.00022
0.00115 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00980 0.03112 -0.00041 0.00087 0.00019 -0.01953 -0.03915 0.00087 0.00013 -0.00028
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00136 0.00026 0.04151 0.00225 -0.00005 -0.00287 -0.00071 -0.05821 -0.00312 0.00013
0.00105 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00073 0.00805 -0.00310 0.03098 0.00047 0.00050 -0.01677 0.00479 -0.03884 -0.00005
-0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 0.00007 0.00003 -0.00262 0.04153 0.00101 0.00001 -0.00006 0.00451 -0.05825
max. value= 4.15E-02, min. value= -7.47E-02
=== IMAGINARY PART:
-0.02550 0.00627 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 -0.00117 -0.00000 -0.00130 -0.00001 0.00105 0.00105 0.00000 0.00115 0.00001
0.00627 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 0.00016 0.00000 0.00017 0.00000 -0.00014 -0.00014 0.00000 -0.00013 0.00000
0.00000 0.00000 -0.03357 0.01741 -0.00109 0.00430 -0.00261 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01960 -0.03358 -0.00121 0.00286 0.00430 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00109 -0.00121 -0.03358 0.00012 0.00013 0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00430 -0.00261 0.00012 -0.00040 0.00039 -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 0.00286 0.00430 0.00013 -0.00042 -0.00040 -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 0.00012 0.00013 0.00430 -0.00001 -0.00001 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05006 -0.02065 -0.00237 0.00283 0.00026 0.03098 0.00791 0.00092 -0.00088 -0.00009
-0.00117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.05006 0.00523 -0.02111 -0.00046 0.00073 0.03098 -0.00310 0.00805 -0.00047
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00366 -0.00308 -0.07468 -0.00088 -0.00016 0.00136 0.00225 0.04151 0.00026 0.00005
-0.00130 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02411 -0.00016 0.00109 -0.05046 0.00036 0.00980 0.00087 -0.00041 0.03112 -0.00019
-0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00126 -0.00526 0.00008 0.00000 -0.07472 0.00043 0.00262 -0.00003 -0.00007 0.04153
0.00105 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03098 0.00791 0.00092 -0.00088 -0.00009 -0.03884 -0.01640 -0.00183 0.00289 0.00022
0.00105 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00073 0.03098 -0.00310 0.00805 -0.00047 0.00050 -0.03884 0.00479 -0.01677 0.00005
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00136 0.00225 0.04151 0.00026 0.00005 -0.00287 -0.00312 -0.05821 -0.00071 -0.00013
0.00115 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00980 0.00087 -0.00041 0.03112 -0.00019 -0.01953 0.00013 0.00087 -0.03915 0.00028
0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 0.00262 -0.00003 -0.00007 0.04153 -0.00101 -0.00451 0.00006 -0.00001 -0.05825
max. value= 4.15E-02, min. value= -7.47E-02
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
1.99589 -0.04555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00136 0.00136 0.00000 0.00136 -0.00000 -0.00170 -0.00170 -0.00000 -0.00170 -0.00000
-0.04555 3.58993 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00465 0.00465 0.00000 0.00465 0.00000 0.00743 0.00743 0.00000 0.00743 0.00000
0.00000 0.00000 1.99990 -0.00016 -0.00016 -0.09866 -0.00235 -0.00235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00016 1.99990 -0.00016 -0.00235 -0.09866 -0.00235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00016 -0.00016 1.99990 -0.00235 -0.00235 -0.09866 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.09866 -0.00235 -0.00235 0.00725 0.00026 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00235 -0.09866 -0.00235 0.00026 0.00725 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00235 -0.00235 -0.09866 0.00026 0.00026 0.00725 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00136 0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.43014 -0.17788 -0.02611 -0.17788 0.00000 0.01030 -0.00731 0.00125 -0.00731 0.00000
0.00136 0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17788 1.43014 0.01306 -0.17788 -0.02261 -0.00731 0.01030 -0.00062 -0.00731 0.00108
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02611 0.01306 1.06099 0.01306 0.00000 0.00048 -0.00024 -0.07275 -0.00024 0.00000
0.00136 0.00465 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17788 -0.17788 0.01306 1.43014 0.02261 -0.00731 -0.00731 -0.00062 0.01030 -0.00108
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02261 0.00000 0.02261 1.06099 0.00000 0.00041 0.00000 -0.00041 -0.07275
-0.00170 0.00743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01030 -0.00731 0.00048 -0.00731 0.00000 0.00035 -0.00013 -0.00006 -0.00013 0.00000
-0.00170 0.00743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00731 0.01030 -0.00024 -0.00731 0.00041 -0.00013 0.00035 0.00003 -0.00013 -0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00125 -0.00062 -0.07275 -0.00062 0.00000 -0.00006 0.00003 0.00499 0.00003 0.00000
-0.00170 0.00743 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00731 -0.00731 -0.00024 0.01030 -0.00041 -0.00013 -0.00013 0.00003 0.00035 0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00108 0.00000 -0.00108 -0.07275 0.00000 -0.00005 0.00000 0.00005 0.00499
max. value= 3.59E+00, min. value= -1.78E-01
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00026 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00026 -0.00000 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00026 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00026 -0.00026 0.00000 0.00089 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00026 0.00000 0.00026 -0.00089 -0.00000 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00026 -0.00026 -0.00000 0.00089 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30985 -0.00000 -0.30985 -0.02543 0.00000 0.00965 -0.00000 -0.00965 0.00154
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30985 -0.00000 0.02202 0.30985 0.01271 -0.00965 0.00000 -0.00134 0.00965 -0.00077
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02202 0.00000 0.02202 0.00094 -0.00000 0.00023 0.00000 -0.00023 -0.00002
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30985 -0.30985 -0.02202 0.00000 0.01271 0.00965 -0.00965 0.00134 0.00000 -0.00077
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02543 -0.01271 -0.00094 -0.01271 -0.00000 -0.00026 0.00013 0.00002 0.00013 0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00965 0.00000 -0.00965 0.00026 0.00000 0.00028 0.00000 -0.00028 -0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00965 -0.00000 -0.00023 0.00965 -0.00013 -0.00028 -0.00000 0.00004 0.00028 0.00002
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00134 -0.00000 -0.00134 -0.00002 -0.00000 -0.00004 0.00000 0.00004 0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00965 -0.00965 0.00023 -0.00000 -0.00013 0.00028 -0.00028 -0.00004 -0.00000 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00154 0.00077 0.00002 0.00077 -0.00000 0.00005 -0.00002 -0.00000 -0.00002 0.00000
max. value= 3.10E-01, min. value= -3.10E-01
Atom # 1 - Component magn (x)
=== REAL PART:
-0.00074 -0.00344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00090 -0.00080 -0.00002 -0.00090 0.00003 -0.00035 -0.00035 0.00000 -0.00035 -0.00000
-0.00344 0.06098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00069 0.00002 0.00009 -0.00003 0.00210 0.00229 0.00001 0.00210 -0.00001
0.00000 0.00000 -0.00170 0.00001 -0.00002 -0.02245 -0.00006 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00001 -0.00170 -0.00002 -0.00006 -0.02245 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00002 -0.00002 -0.00170 -0.00093 -0.00093 -0.02247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.02245 -0.00006 -0.00093 0.00223 0.00006 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00006 -0.02245 -0.00093 0.00006 0.00223 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00029 0.00029 -0.02247 0.00011 0.00011 0.00229 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00090 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41013 0.10406 0.02592 0.10013 -0.00505 -0.00625 0.00218 -0.00059 0.00181 0.00036
-0.00080 0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10406 0.41452 0.00296 0.10406 -0.00512 0.00171 -0.00626 -0.00029 0.00171 0.00050
-0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02592 0.00296 0.60979 -0.00858 -0.00038 0.00137 -0.00038 -0.04191 -0.00132 -0.00002
-0.00090 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10013 0.10406 -0.00858 0.41013 -0.02497 0.00181 0.00218 -0.00001 -0.00625 0.00069
0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00505 -0.00512 -0.00038 -0.02497 0.61024 0.00073 0.00067 -0.00002 -0.00082 -0.04189
-0.00035 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00625 0.00171 0.00137 0.00181 0.00073 -0.00016 0.00010 -0.00007 0.00010 -0.00004
-0.00035 0.00229 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00218 -0.00626 -0.00038 0.00218 0.00067 0.00010 -0.00017 0.00002 0.00010 -0.00004
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00059 -0.00029 -0.04191 -0.00001 -0.00002 -0.00007 0.00002 0.00288 0.00007 0.00000
-0.00035 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00181 0.00171 -0.00132 -0.00625 -0.00082 0.00010 0.00010 0.00007 -0.00016 0.00004
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 0.00050 -0.00002 0.00069 -0.04189 -0.00004 -0.00004 0.00000 0.00004 0.00288
max. value= 6.10E-01, min. value= -4.19E-02
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 -0.00000 -0.00009 -0.00008 -0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 -0.00000 -0.00010 -0.00009 -0.00006 -0.00001 0.00000 0.00002 0.00001 0.00001
0.00000 0.00000 0.00000 -0.00340 -0.00000 -0.00010 -0.03998 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00340 -0.00000 0.00000 0.03998 0.00010 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00006 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 0.00010 -0.03998 0.00006 -0.00000 0.00473 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.03998 -0.00010 -0.00006 -0.00473 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00004 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00008 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.17049 0.01079 0.19506 0.02912 0.00007 -0.00517 -0.00048 0.00468 -0.00144
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17049 -0.00000 0.00994 -0.17049 0.00574 0.00519 -0.00000 -0.00247 -0.00519 -0.00143
0.00009 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01079 -0.00994 -0.00000 -0.03061 -0.00191 -0.00032 0.00166 -0.00002 -0.00070 0.00009
0.00008 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19506 0.17049 0.03061 0.00000 -0.00522 -0.00468 0.00517 -0.00149 -0.00007 0.00031
0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02912 -0.00574 0.00191 0.00522 0.00000 -0.00062 0.00096 -0.00006 0.00003 0.00002
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00519 0.00032 0.00468 0.00062 0.00000 -0.00015 -0.00001 0.00016 -0.00003
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00517 0.00000 -0.00166 -0.00517 -0.00096 0.00015 -0.00000 0.00009 -0.00015 0.00005
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 0.00247 0.00002 0.00149 0.00006 0.00001 -0.00009 0.00000 0.00003 -0.00000
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00468 0.00519 0.00070 0.00007 -0.00003 -0.00016 0.00015 -0.00003 -0.00000 0.00001
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00144 0.00143 -0.00009 -0.00031 -0.00002 0.00003 -0.00005 0.00000 -0.00001 -0.00000
max. value= 1.70E-01, min. value= -1.95E-01
Atom # 1 - Component magn (y)
=== REAL PART:
-0.00074 -0.00344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00090 -0.00090 -0.00002 -0.00080 -0.00003 -0.00035 -0.00035 0.00000 -0.00035 0.00000
-0.00344 0.06098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 0.00002 0.00069 0.00003 0.00210 0.00210 0.00001 0.00229 0.00001
0.00000 0.00000 -0.00170 -0.00002 -0.00002 -0.02247 -0.00093 -0.00093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00002 -0.00170 0.00001 0.00029 -0.02245 -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 -0.00002 0.00001 -0.00170 0.00029 -0.00006 -0.02245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.02247 0.00029 0.00029 0.00229 0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00093 -0.02245 -0.00006 0.00011 0.00223 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 -0.00093 -0.00006 -0.02245 0.00011 0.00006 0.00223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00090 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41013 0.10013 0.02592 0.10406 0.00505 -0.00625 0.00181 -0.00059 0.00218 -0.00036
-0.00090 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10013 0.41013 -0.00858 0.10406 0.02497 0.00181 -0.00625 -0.00001 0.00218 -0.00069
-0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02592 -0.00858 0.60979 0.00296 0.00038 0.00137 -0.00132 -0.04191 -0.00038 0.00002
-0.00080 0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10406 0.10406 0.00296 0.41452 0.00512 0.00171 0.00171 -0.00029 -0.00626 -0.00050
-0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00505 0.02497 0.00038 0.00512 0.61024 -0.00073 0.00082 0.00002 -0.00067 -0.04189
-0.00035 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00625 0.00181 0.00137 0.00171 -0.00073 -0.00016 0.00010 -0.00007 0.00010 0.00004
-0.00035 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00181 -0.00625 -0.00132 0.00171 0.00082 0.00010 -0.00016 0.00007 0.00010 -0.00004
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00059 -0.00001 -0.04191 -0.00029 0.00002 -0.00007 0.00007 0.00288 0.00002 -0.00000
-0.00035 0.00229 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00218 0.00218 -0.00038 -0.00626 -0.00067 0.00010 0.00010 0.00002 -0.00017 0.00004
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 -0.00069 0.00002 -0.00050 -0.04189 0.00004 -0.00004 -0.00000 0.00004 0.00288
max. value= 6.10E-01, min. value= -4.19E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 0.00008 0.00009 0.00000 -0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 0.00009 0.00010 0.00000 -0.00006 0.00001 -0.00001 -0.00002 -0.00000 0.00001
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00006 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 -0.00340 -0.00005 -0.00010 -0.03998 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00340 -0.00000 0.00005 0.03998 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00005 -0.00005 -0.00000 -0.00004 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00006 0.00010 -0.03998 0.00004 -0.00000 0.00473 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00006 0.03998 -0.00010 -0.00004 -0.00473 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00008 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19506 -0.01079 0.17049 0.02912 -0.00007 -0.00468 0.00048 0.00517 -0.00144
-0.00008 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.19506 -0.00000 -0.03061 -0.17049 -0.00522 0.00468 0.00007 0.00149 -0.00517 0.00031
-0.00009 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01079 0.03061 0.00000 0.00994 -0.00191 0.00032 0.00070 0.00002 -0.00166 0.00009
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17049 0.17049 -0.00994 -0.00000 0.00574 -0.00519 0.00519 0.00247 0.00000 -0.00143
0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02912 0.00522 0.00191 -0.00574 -0.00000 -0.00062 0.00003 -0.00006 0.00096 -0.00002
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00468 -0.00032 0.00519 0.00062 -0.00000 -0.00016 0.00001 0.00015 -0.00003
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00468 -0.00007 -0.00070 -0.00519 -0.00003 0.00016 0.00000 0.00003 -0.00015 0.00001
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00048 -0.00149 -0.00002 -0.00247 0.00006 -0.00001 -0.00003 -0.00000 0.00009 -0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00517 0.00517 0.00166 -0.00000 -0.00096 -0.00015 0.00015 -0.00009 -0.00000 0.00005
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00144 -0.00031 -0.00009 0.00143 0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00000
max. value= 1.95E-01, min. value= -1.70E-01
Atom # 1 - Component magn (z)
=== REAL PART:
-0.00074 -0.00344 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00080 -0.00090 0.00004 -0.00090 -0.00000 -0.00035 -0.00035 -0.00000 -0.00035 0.00000
-0.00344 0.06098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 0.00009 -0.00004 0.00009 0.00000 0.00229 0.00210 -0.00002 0.00210 0.00000
0.00000 0.00000 -0.00170 -0.00002 0.00001 -0.02245 0.00029 -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 -0.00002 -0.00170 -0.00002 -0.00093 -0.02247 -0.00093 0.00000 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 -0.00170 -0.00006 0.00029 -0.02245 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.02245 -0.00093 -0.00006 0.00223 0.00011 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 0.00029 -0.02247 0.00029 0.00011 0.00229 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00006 -0.00093 -0.02245 0.00006 0.00011 0.00223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00080 0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41452 0.10406 -0.00592 0.10406 0.00000 -0.00626 0.00171 0.00058 0.00171 0.00000
-0.00090 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10406 0.41013 -0.01734 0.10013 0.01992 0.00218 -0.00625 0.00060 0.00181 -0.00034
0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00592 -0.01734 0.61046 -0.01734 0.00000 0.00077 -0.00005 -0.04188 -0.00005 0.00000
-0.00090 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10406 0.10013 -0.01734 0.41013 -0.01992 0.00218 0.00181 0.00060 -0.00625 0.00034
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01992 0.00000 -0.01992 0.60957 -0.00000 0.00155 0.00000 -0.00155 -0.04192
-0.00035 0.00229 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00626 0.00218 0.00077 0.00218 -0.00000 -0.00017 0.00010 -0.00005 0.00010 0.00000
-0.00035 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00171 -0.00625 -0.00005 0.00181 0.00155 0.00010 -0.00016 0.00000 0.00010 -0.00008
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 0.00060 -0.04188 0.00060 0.00000 -0.00005 0.00000 0.00288 0.00000 -0.00000
-0.00035 0.00210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00171 0.00181 -0.00005 -0.00625 -0.00155 0.00010 0.00010 0.00000 -0.00016 0.00008
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00034 -0.04192 0.00000 -0.00008 -0.00000 0.00008 0.00288
max. value= 6.10E-01, min. value= -4.19E-02
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 0.00000 0.00008 0.00010 -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 -0.00009 0.00000 0.00009 0.00012 0.00000 0.00001 -0.00000 -0.00001 -0.00002
0.00000 0.00000 -0.00000 0.00000 0.00340 0.00010 0.00005 0.03998 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00006 -0.00000 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00340 -0.00000 0.00000 -0.03998 -0.00005 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00010 -0.00006 0.03998 0.00000 -0.00004 -0.00473 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00005 0.00000 0.00005 0.00004 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.03998 0.00006 0.00010 0.00473 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.17049 -0.00000 0.17049 -0.01147 -0.00000 -0.00519 -0.00000 0.00519 0.00286
0.00008 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17049 0.00000 -0.01982 -0.19506 -0.02390 0.00517 -0.00007 0.00101 -0.00468 0.00113
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01982 -0.00000 -0.01982 -0.00191 -0.00000 0.00038 0.00000 -0.00038 0.00005
-0.00008 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17049 0.19506 0.01982 -0.00000 -0.02390 -0.00517 0.00468 -0.00101 0.00007 0.00113
-0.00010 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01147 0.02390 0.00191 0.02390 0.00000 -0.00192 0.00059 -0.00010 0.00059 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00517 0.00000 0.00517 0.00192 -0.00000 -0.00015 0.00000 0.00015 -0.00010
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00519 0.00007 -0.00038 -0.00468 -0.00059 0.00015 -0.00000 0.00002 -0.00016 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00101 -0.00000 0.00101 0.00010 -0.00000 -0.00002 0.00000 0.00002 -0.00000
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00519 0.00468 0.00038 -0.00007 -0.00059 -0.00015 0.00016 -0.00002 0.00000 0.00002
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00286 -0.00113 -0.00005 -0.00113 0.00000 0.00010 -0.00002 0.00000 -0.00002 0.00000
max. value= 1.95E-01, min. value= -1.70E-01
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.43014 -0.17788 -0.02611 -0.17788 0.00000 0.01030 -0.00731 0.00125 -0.00731 0.00000
-0.17788 1.43014 0.01306 -0.17788 -0.02261 -0.00731 0.01030 -0.00062 -0.00731 0.00108
-0.02611 0.01306 1.06099 0.01306 0.00000 0.00048 -0.00024 -0.07275 -0.00024 0.00000
-0.17788 -0.17788 0.01306 1.43014 0.02261 -0.00731 -0.00731 -0.00062 0.01030 -0.00108
0.00000 -0.02261 0.00000 0.02261 1.06099 0.00000 0.00041 0.00000 -0.00041 -0.07275
0.01030 -0.00731 0.00048 -0.00731 0.00000 0.00035 -0.00013 -0.00006 -0.00013 0.00000
-0.00731 0.01030 -0.00024 -0.00731 0.00041 -0.00013 0.00035 0.00003 -0.00013 -0.00005
0.00125 -0.00062 -0.07275 -0.00062 0.00000 -0.00006 0.00003 0.00499 0.00003 0.00000
-0.00731 -0.00731 -0.00024 0.01030 -0.00041 -0.00013 -0.00013 0.00003 0.00035 0.00005
0.00000 0.00108 0.00000 -0.00108 -0.07275 0.00000 -0.00005 0.00000 0.00005 0.00499
=== IMAGINARY PART:
0.00000 0.30985 -0.00000 -0.30985 -0.02543 0.00000 0.00965 -0.00000 -0.00965 0.00154
-0.30985 -0.00000 0.02202 0.30985 0.01271 -0.00965 0.00000 -0.00134 0.00965 -0.00077
0.00000 -0.02202 0.00000 0.02202 0.00094 -0.00000 0.00023 0.00000 -0.00023 -0.00002
0.30985 -0.30985 -0.02202 0.00000 0.01271 0.00965 -0.00965 0.00134 0.00000 -0.00077
0.02543 -0.01271 -0.00094 -0.01271 -0.00000 -0.00026 0.00013 0.00002 0.00013 0.00000
-0.00000 0.00965 0.00000 -0.00965 0.00026 0.00000 0.00028 0.00000 -0.00028 -0.00005
-0.00965 -0.00000 -0.00023 0.00965 -0.00013 -0.00028 -0.00000 0.00004 0.00028 0.00002
0.00000 0.00134 -0.00000 -0.00134 -0.00002 -0.00000 -0.00004 0.00000 0.00004 0.00000
0.00965 -0.00965 0.00023 -0.00000 -0.00013 0.00028 -0.00028 -0.00004 -0.00000 0.00002
-0.00154 0.00077 0.00002 0.00077 -0.00000 0.00005 -0.00002 -0.00000 -0.00002 0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.41013 0.10406 0.02592 0.10013 -0.00505 -0.00625 0.00218 -0.00059 0.00181 0.00036
0.10406 0.41452 0.00296 0.10406 -0.00512 0.00171 -0.00626 -0.00029 0.00171 0.00050
0.02592 0.00296 0.60979 -0.00858 -0.00038 0.00137 -0.00038 -0.04191 -0.00132 -0.00002
0.10013 0.10406 -0.00858 0.41013 -0.02497 0.00181 0.00218 -0.00001 -0.00625 0.00069
-0.00505 -0.00512 -0.00038 -0.02497 0.61024 0.00073 0.00067 -0.00002 -0.00082 -0.04189
-0.00625 0.00171 0.00137 0.00181 0.00073 -0.00016 0.00010 -0.00007 0.00010 -0.00004
0.00218 -0.00626 -0.00038 0.00218 0.00067 0.00010 -0.00017 0.00002 0.00010 -0.00004
-0.00059 -0.00029 -0.04191 -0.00001 -0.00002 -0.00007 0.00002 0.00288 0.00007 0.00000
0.00181 0.00171 -0.00132 -0.00625 -0.00082 0.00010 0.00010 0.00007 -0.00016 0.00004
0.00036 0.00050 -0.00002 0.00069 -0.04189 -0.00004 -0.00004 0.00000 0.00004 0.00288
=== IMAGINARY PART:
-0.00000 -0.17049 0.01079 0.19506 0.02912 0.00007 -0.00517 -0.00048 0.00468 -0.00144
0.17049 -0.00000 0.00994 -0.17049 0.00574 0.00519 -0.00000 -0.00247 -0.00519 -0.00143
-0.01079 -0.00994 -0.00000 -0.03061 -0.00191 -0.00032 0.00166 -0.00002 -0.00070 0.00009
-0.19506 0.17049 0.03061 0.00000 -0.00522 -0.00468 0.00517 -0.00149 -0.00007 0.00031
-0.02912 -0.00574 0.00191 0.00522 0.00000 -0.00062 0.00096 -0.00006 0.00003 0.00002
-0.00007 -0.00519 0.00032 0.00468 0.00062 0.00000 -0.00015 -0.00001 0.00016 -0.00003
0.00517 0.00000 -0.00166 -0.00517 -0.00096 0.00015 -0.00000 0.00009 -0.00015 0.00005
0.00048 0.00247 0.00002 0.00149 0.00006 0.00001 -0.00009 0.00000 0.00003 -0.00000
-0.00468 0.00519 0.00070 0.00007 -0.00003 -0.00016 0.00015 -0.00003 -0.00000 0.00001
0.00144 0.00143 -0.00009 -0.00031 -0.00002 0.00003 -0.00005 0.00000 -0.00001 -0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.41013 0.10013 0.02592 0.10406 0.00505 -0.00625 0.00181 -0.00059 0.00218 -0.00036
0.10013 0.41013 -0.00858 0.10406 0.02497 0.00181 -0.00625 -0.00001 0.00218 -0.00069
0.02592 -0.00858 0.60979 0.00296 0.00038 0.00137 -0.00132 -0.04191 -0.00038 0.00002
0.10406 0.10406 0.00296 0.41452 0.00512 0.00171 0.00171 -0.00029 -0.00626 -0.00050
0.00505 0.02497 0.00038 0.00512 0.61024 -0.00073 0.00082 0.00002 -0.00067 -0.04189
-0.00625 0.00181 0.00137 0.00171 -0.00073 -0.00016 0.00010 -0.00007 0.00010 0.00004
0.00181 -0.00625 -0.00132 0.00171 0.00082 0.00010 -0.00016 0.00007 0.00010 -0.00004
-0.00059 -0.00001 -0.04191 -0.00029 0.00002 -0.00007 0.00007 0.00288 0.00002 -0.00000
0.00218 0.00218 -0.00038 -0.00626 -0.00067 0.00010 0.00010 0.00002 -0.00017 0.00004
-0.00036 -0.00069 0.00002 -0.00050 -0.04189 0.00004 -0.00004 -0.00000 0.00004 0.00288
=== IMAGINARY PART:
0.00000 -0.19506 -0.01079 0.17049 0.02912 -0.00007 -0.00468 0.00048 0.00517 -0.00144
0.19506 -0.00000 -0.03061 -0.17049 -0.00522 0.00468 0.00007 0.00149 -0.00517 0.00031
0.01079 0.03061 0.00000 0.00994 -0.00191 0.00032 0.00070 0.00002 -0.00166 0.00009
-0.17049 0.17049 -0.00994 -0.00000 0.00574 -0.00519 0.00519 0.00247 0.00000 -0.00143
-0.02912 0.00522 0.00191 -0.00574 -0.00000 -0.00062 0.00003 -0.00006 0.00096 -0.00002
0.00007 -0.00468 -0.00032 0.00519 0.00062 -0.00000 -0.00016 0.00001 0.00015 -0.00003
0.00468 -0.00007 -0.00070 -0.00519 -0.00003 0.00016 0.00000 0.00003 -0.00015 0.00001
-0.00048 -0.00149 -0.00002 -0.00247 0.00006 -0.00001 -0.00003 -0.00000 0.00009 -0.00000
-0.00517 0.00517 0.00166 -0.00000 -0.00096 -0.00015 0.00015 -0.00009 -0.00000 0.00005
0.00144 -0.00031 -0.00009 0.00143 0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.41452 0.10406 -0.00592 0.10406 0.00000 -0.00626 0.00171 0.00058 0.00171 0.00000
0.10406 0.41013 -0.01734 0.10013 0.01992 0.00218 -0.00625 0.00060 0.00181 -0.00034
-0.00592 -0.01734 0.61046 -0.01734 0.00000 0.00077 -0.00005 -0.04188 -0.00005 0.00000
0.10406 0.10013 -0.01734 0.41013 -0.01992 0.00218 0.00181 0.00060 -0.00625 0.00034
0.00000 0.01992 0.00000 -0.01992 0.60957 -0.00000 0.00155 0.00000 -0.00155 -0.04192
-0.00626 0.00218 0.00077 0.00218 -0.00000 -0.00017 0.00010 -0.00005 0.00010 0.00000
0.00171 -0.00625 -0.00005 0.00181 0.00155 0.00010 -0.00016 0.00000 0.00010 -0.00008
0.00058 0.00060 -0.04188 0.00060 0.00000 -0.00005 0.00000 0.00288 0.00000 -0.00000
0.00171 0.00181 -0.00005 -0.00625 -0.00155 0.00010 0.00010 0.00000 -0.00016 0.00008
0.00000 -0.00034 0.00000 0.00034 -0.04192 0.00000 -0.00008 -0.00000 0.00008 0.00288
=== IMAGINARY PART:
-0.00000 -0.17049 -0.00000 0.17049 -0.01147 -0.00000 -0.00519 -0.00000 0.00519 0.00286
0.17049 0.00000 -0.01982 -0.19506 -0.02390 0.00517 -0.00007 0.00101 -0.00468 0.00113
0.00000 0.01982 -0.00000 -0.01982 -0.00191 -0.00000 0.00038 0.00000 -0.00038 0.00005
-0.17049 0.19506 0.01982 -0.00000 -0.02390 -0.00517 0.00468 -0.00101 0.00007 0.00113
0.01147 0.02390 0.00191 0.02390 0.00000 -0.00192 0.00059 -0.00010 0.00059 -0.00000
0.00000 -0.00517 0.00000 0.00517 0.00192 -0.00000 -0.00015 0.00000 0.00015 -0.00010
0.00519 0.00007 -0.00038 -0.00468 -0.00059 0.00015 -0.00000 0.00002 -0.00016 0.00002
0.00000 -0.00101 -0.00000 0.00101 0.00010 -0.00000 -0.00002 0.00000 0.00002 -0.00000
-0.00519 0.00468 0.00038 -0.00007 -0.00059 -0.00015 0.00016 -0.00002 0.00000 0.00002
-0.00286 -0.00113 -0.00005 -0.00113 0.00000 0.00010 -0.00002 0.00000 -0.00002 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.21534203E+01
local Mag. y is 0.21534203E+01
local Mag. z is 0.21534203E+01
norm of Mag. is 0.37298333E+01
(along mag axis) occ. for majority spin is = 4.63182
(along mag axis) occ. for minority spin is = 0.90199
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.78414, -0.00000) ( -0.02987, 0.05806) ( -0.01412, -0.00000) ( -0.02987, -0.05806) ( 0.00000, -0.01672) (
( -0.02987, -0.05806) ( 0.78227, 0.00000) ( -0.00177, 0.00109) ( -0.03150, 0.04746) ( -0.00159, -0.00470) (
( -0.01412, 0.00000) ( -0.00177, -0.00109) ( 0.74766, 0.00000) ( -0.00177, 0.00109) ( 0.00000, -0.00043) (
( -0.02987, 0.05806) ( -0.03150, -0.04746) ( -0.00177, -0.00109) ( 0.78227, -0.00000) ( 0.00159, -0.00470) (
( 0.00000, 0.01672) ( -0.00159, 0.00470) ( 0.00000, 0.00043) ( 0.00159, 0.00470) ( 0.74729, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.42769, 0.00000) ( -0.11740, 0.20030) ( -0.00866, -0.00000) ( -0.11740, -0.20030) ( -0.00000, -0.00549) (
( -0.11740, -0.20030) ( 0.42956, -0.00000) ( 0.01315, 0.01814) ( -0.11576, 0.21090) ( -0.01814, 0.01580) (
( -0.00866, 0.00000) ( 0.01315, -0.01814) ( 0.20152, 0.00000) ( 0.01315, 0.01814) ( -0.00000, 0.00124) (
( -0.11740, 0.20030) ( -0.11576, -0.21090) ( 0.01315, -0.01814) ( 0.42956, 0.00000) ( 0.01814, 0.01580) (
( -0.00000, 0.00549) ( -0.01814, -0.01580) ( -0.00000, -0.00124) ( 0.01814, -0.01580) ( 0.20188, -0.00000) (
Occupation matrix for component up-dwn
( 0.17636, -0.17636) ( -0.03796, -0.11325) ( 0.00628, -0.00628) ( 0.11325, 0.03796) ( 0.01018, 0.01018) (
( 0.12549, 0.02899) ( 0.17823, -0.17636) ( -0.01177, 0.00830) ( -0.02735, -0.11488) ( -0.00462, -0.00779) (
( 0.01551, -0.01551) ( 0.01450, -0.00142) ( 0.27280, -0.27280) ( 0.00142, -0.01450) ( -0.00099, -0.00099) (
( -0.02899, -0.12549) ( 0.11488, 0.02735) ( -0.00830, 0.01177) ( 0.17636, -0.17823) ( -0.00779, -0.00462) (
( -0.01483, -0.01483) ( -0.00011, -0.01341) ( 0.00068, 0.00068) ( -0.01341, -0.00011) ( 0.27298, -0.27298) (
Occupation matrix for component dwn-up
( 0.17636, 0.17636) ( 0.12549, -0.02899) ( 0.01551, 0.01551) ( -0.02899, 0.12549) ( -0.01483, 0.01483) (
( -0.03796, 0.11325) ( 0.17823, 0.17636) ( 0.01450, 0.00142) ( 0.11488, -0.02735) ( -0.00011, 0.01341) (
( 0.00628, 0.00628) ( -0.01177, -0.00830) ( 0.27280, 0.27280) ( -0.00830, -0.01177) ( 0.00068, -0.00068) (
( 0.11325, -0.03796) ( -0.02735, 0.11488) ( 0.00142, 0.01450) ( 0.17636, 0.17823) ( -0.01341, 0.00011) (
( 0.01018, -0.01018) ( -0.00462, 0.00779) ( -0.00099, 0.00099) ( -0.00779, 0.00462) ( 0.27298, 0.27298) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.78243, 0.00000) ( 0.01724, 0.01724) ( 0.00000, -0.00968) ( -0.04241, 0.04241) ( -0.01842, 0.00000) (
( 0.01724, -0.01724) ( 0.73481, -0.00000) ( -0.00202, -0.00202) ( 0.00000, 0.03150) ( -0.01095, 0.01095) (
( 0.00000, 0.00968) ( -0.00202, 0.00202) ( 0.74766, 0.00000) ( 0.00048, 0.00048) ( -0.00000, -0.01029) (
( -0.04241, -0.04241) ( 0.00000, -0.03150) ( 0.00048, -0.00048) ( 0.82972, -0.00000) ( 0.04552, 0.04552) (
( -0.01842, -0.00000) ( -0.01095, -0.01095) ( -0.00000, 0.01029) ( 0.04552, -0.04552) ( 0.74900, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.32027, -0.00000) ( 0.04262, 0.04262) ( 0.00000, -0.00700) ( -0.17582, 0.17582) ( -0.11290, -0.00000) (
( 0.04262, -0.04262) ( 0.21865, 0.00000) ( -0.00353, -0.00353) ( 0.00000, 0.11576) ( -0.04028, 0.04028) (
( 0.00000, 0.00700) ( -0.00353, 0.00353) ( 0.20152, 0.00000) ( -0.02213, -0.02213) ( -0.00000, -0.00524) (
( -0.17582, -0.17582) ( 0.00000, -0.11576) ( -0.02213, 0.02213) ( 0.64046, 0.00000) ( 0.14188, 0.14188) (
( -0.11290, 0.00000) ( -0.04028, -0.04028) ( -0.00000, 0.00524) ( 0.14188, -0.14188) ( 0.30929, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.21216, -0.21216) ( -0.05137, 0.00000) ( 0.00492, 0.00492) ( 0.00000, -0.11314) ( 0.05063, -0.05063) (
( 0.00000, 0.02437) ( 0.24841, -0.24841) ( -0.01174, 0.00000) ( -0.04283, -0.04283) ( 0.00000, -0.03361) (
( -0.01167, -0.01167) ( 0.00000, -0.02051) ( 0.27280, -0.27280) ( -0.00201, 0.00000) ( 0.01027, 0.01027) (
( 0.13328, -0.00000) ( 0.04470, 0.04470) ( 0.00000, -0.01665) ( 0.10617, -0.10617) ( -0.11770, 0.00000) (
( 0.04599, -0.04599) ( 0.02455, 0.00000) ( -0.00396, -0.00396) ( 0.00000, 0.11336) ( 0.23717, -0.23717) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.21216, 0.21216) ( 0.00000, -0.02437) ( -0.01167, 0.01167) ( 0.13328, 0.00000) ( 0.04599, 0.04599) (
( -0.05137, -0.00000) ( 0.24841, 0.24841) ( 0.00000, 0.02051) ( 0.04470, -0.04470) ( 0.02455, -0.00000) (
( 0.00492, -0.00492) ( -0.01174, 0.00000) ( 0.27280, 0.27280) ( 0.00000, 0.01665) ( -0.00396, 0.00396) (
( -0.00000, 0.11314) ( -0.04283, 0.04283) ( -0.00201, 0.00000) ( 0.10617, 0.10617) ( -0.00000, -0.11336) (
( 0.05063, 0.05063) ( 0.00000, 0.03361) ( 0.01027, -0.01027) ( -0.11770, 0.00000) ( 0.23717, 0.23717) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.711, 0.000) ( -0.078, -0.078) ( 0.000, 0.107) ( -0.083, 0.083) ( -0.171, 0.171) ( -0.195, 0.000) ( 0.056, 0.056) ( -0.000, 0.111) ( 0.023, -0.023) ( 0.027, -0.000) (
( -0.078, 0.078) ( 0.533, -0.000) ( -0.095, -0.095) ( -0.000, 0.027) ( -0.000, -0.014) ( -0.179, 0.179) ( -0.259, 0.000) ( 0.147, 0.147) ( -0.000, -0.002) ( 0.006, -0.006) (
( 0.000, -0.107) ( -0.095, 0.095) ( 0.685, 0.000) ( 0.056, 0.056) ( -0.129, -0.129) ( -0.000, -0.032) ( -0.167, 0.167) ( -0.053, 0.000) ( 0.120, 0.120) ( -0.000, -0.081) (
( -0.083, -0.083) ( -0.000, -0.027) ( 0.056, -0.056) ( 0.508, -0.000) ( -0.161, 0.000) ( -0.021, -0.021) ( -0.000, 0.037) ( 0.057, -0.057) ( -0.279, -0.000) ( 0.192, 0.192) (
( -0.171, -0.171) ( 0.000, 0.014) ( -0.129, 0.129) ( -0.161, -0.000) ( 0.320, -0.000) ( 0.133, 0.133) ( 0.000, -0.021) ( -0.120, 0.120) ( 0.069, -0.000) ( 0.046, 0.046) (
( -0.195, 0.000) ( -0.179, -0.179) ( -0.000, 0.032) ( -0.021, 0.021) ( 0.133, -0.133) ( 0.290, 0.000) ( 0.145, 0.145) ( 0.000, 0.044) ( 0.013, -0.013) ( 0.014, -0.000) (
( 0.056, -0.056) ( -0.259, 0.000) ( -0.167, -0.167) ( 0.000, -0.037) ( 0.000, 0.021) ( 0.145, -0.145) ( 0.403, -0.000) ( 0.135, 0.135) ( 0.000, 0.018) ( -0.010, 0.010) (
( 0.000, -0.111) ( 0.147, -0.147) ( -0.053, 0.000) ( 0.057, 0.057) ( -0.120, -0.120) ( -0.000, -0.044) ( 0.135, -0.135) ( 0.703, 0.000) ( 0.104, 0.104) ( -0.000, -0.080) (
( 0.023, 0.023) ( -0.000, 0.002) ( 0.120, -0.120) ( -0.279, 0.000) ( 0.069, -0.000) ( 0.013, 0.013) ( -0.000, -0.018) ( 0.104, -0.104) ( 0.631, 0.000) ( 0.147, 0.147) (
( 0.027, 0.000) ( 0.006, 0.006) ( 0.000, 0.081) ( 0.192, -0.192) ( 0.046, -0.046) ( 0.014, -0.000) ( -0.010, -0.010) ( -0.000, 0.080) ( 0.147, -0.147) ( 0.749, 0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.781E-13; max= 69.062E-12
0.0000 0.0000 0.0000 1 6.90618E-11 kpt; spin; max resid(k); each band:
2.40E-18 3.40E-18 4.79E-19 4.96E-20 3.57E-20 4.57E-19 1.28E-19 4.41E-20
5.19E-18 7.91E-18 1.42E-15 3.87E-15 1.05E-15 5.92E-16 1.89E-17 4.22E-18
1.87E-15 2.08E-15 1.33E-15 2.93E-17 4.29E-19 8.82E-20 1.56E-19 6.91E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 6.8704E-30; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t78o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.34265 Average Vxc (hartree)= -0.51989
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.88255 -2.73166 -1.66384 -1.65569 -1.61324 -1.50337 -1.49750 -1.47039
0.00328 0.04573 0.13968 0.18477 0.18620 0.20158 0.20512 0.29109
0.42880 0.43427 0.51905 0.52315 1.19450 1.19451 1.20247 1.22381
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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8110E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7176E+00 at reduced coord. 0.0000 0.0000 0.9583
) Minimum= 3.0291E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0291E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 4.0361E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8975E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -9.7155E-06 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= -9.7155E-06 at reduced coord. 0.5000 0.2500 0.7500
Integrated= 2.3056E+00
y component of magnetization [el/Bohr^3]
) Maximum= 4.0361E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8975E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -9.7155E-06 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= -9.7155E-06 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3056E+00
z component of magnetization [el/Bohr^3]
) Maximum= 4.0361E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8975E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= -9.7155E-06 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= -9.7155E-06 at reduced coord. 0.2500 0.7500 0.5000
Integrated= 2.3056E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 6.9908E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.7507E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 1.6620E-05 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 1.6620E-05 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 3.9937E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.9722E-01 at reduced coord. 0.6250 0.6250 0.6250
)Next maximum= 4.9722E-01 at reduced coord. 0.3750 0.3750 0.3750
) Minimum= 5.4867E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 5.4867E-04 at reduced coord. 0.2500 0.7500 0.5000
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 8.33889344643262E+00
hartree : 2.40712012804880E+01
xc : -1.17561931195407E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.94564032782930E+01
spherical_terms : 3.90145558852113E+00
internal : -1.24799992633368E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy : -1.24799992633368E+02
total_energy_eV : -3.39598050527175E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.37607917523408E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.03749377380755E+01
spherical_terms : -1.07653166107556E+01
internal : -1.24799992652148E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy_dc : -1.24799992652148E+02
total_energy_dc_eV : -3.39598050578278E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.18044655E-04 sigma(3 2)= -8.59681133E-04
sigma(2 2)= -3.18044655E-04 sigma(3 1)= -8.59681133E-04
sigma(3 3)= -3.18044655E-04 sigma(2 1)= -8.59681133E-04
-Cartesian components of stress tensor (GPa) [Pressure= 9.3572E+00 GPa]
- sigma(1 1)= -9.35719522E+00 sigma(3 2)= -2.52926879E+01
- sigma(2 2)= -9.35719522E+00 sigma(3 1)= -2.52926879E+01
- sigma(3 3)= -9.35719522E+00 sigma(2 1)= -2.52926879E+01
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL with no spin polarization in the xc functional
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 17, nstep: 31, nline: 12, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -124.00233348028 -1.240E+02 3.761E+00 1.498E+01
ETOT 2 -124.73426002352 -7.319E-01 1.703E-04 8.391E+00
ETOT 3 -124.78821338145 -5.395E-02 1.065E-02 7.067E-01
ETOT 4 -124.78924078468 -1.027E-03 1.107E-03 2.154E-01
ETOT 5 -124.79047473836 -1.234E-03 1.183E-03 1.556E-02
ETOT 6 -124.79102060043 -5.459E-04 3.992E-04 4.648E-03
ETOT 7 -124.79128641252 -2.658E-04 3.865E-04 1.162E-03
ETOT 8 -124.79142214144 -1.357E-04 2.752E-04 2.823E-04
ETOT 9 -124.79145504070 -3.290E-05 2.453E-05 2.710E-04
ETOT 10 -124.79146804414 -1.300E-05 6.527E-06 8.968E-05
ETOT 11 -124.79148661853 -1.857E-05 2.330E-04 2.432E-05
ETOT 12 -124.79148879822 -2.180E-06 7.021E-07 8.225E-06
ETOT 13 -124.79149078324 -1.985E-06 2.904E-05 1.038E-06
ETOT 14 -124.79149098274 -1.995E-07 5.030E-08 1.014E-06
ETOT 15 -124.79149105259 -6.984E-08 2.182E-07 3.994E-07
ETOT 16 -124.79149110701 -5.442E-08 1.009E-06 3.304E-07
ETOT 17 -124.79149112226 -1.525E-08 9.389E-09 1.041E-07
ETOT 18 -124.79149112871 -6.451E-09 7.389E-08 7.162E-08
ETOT 19 -124.79149113286 -4.143E-09 3.387E-08 5.963E-08
ETOT 20 -124.79149113315 -2.903E-10 1.766E-09 3.382E-08
ETOT 21 -124.79149113323 -8.035E-11 2.618E-09 1.970E-09
ETOT 22 -124.79149113349 -2.647E-10 1.045E-09 7.206E-10
ETOT 23 -124.79149113354 -4.582E-11 3.083E-10 5.013E-10
ETOT 24 -124.79149113351 2.990E-11 3.325E-11 1.762E-11
ETOT 25 -124.79149113351 -1.762E-12 1.501E-11 3.421E-11
ETOT 26 -124.79149113352 -7.276E-12 2.299E-13 1.622E-12
ETOT 27 -124.79149113352 -1.236E-12 4.410E-13 3.550E-13
ETOT 28 -124.79149113352 -5.684E-14 1.546E-13 9.267E-14
ETOT 29 -124.79149113352 8.527E-14 1.034E-14 4.293E-14
ETOT 30 -124.79149113352 7.105E-14 5.053E-15 1.600E-14
ETOT 31 -124.79149113352 2.274E-13 4.157E-14 4.042E-15
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.11527845E-04 sigma(3 2)= -8.34761042E-04
sigma(2 2)= -2.11527845E-04 sigma(3 1)= -8.34761042E-04
sigma(3 3)= -2.11527845E-04 sigma(2 1)= -8.34761042E-04
scprqt: WARNING -
nstep= 31 was not enough SCF cycles to converge;
density residual= 4.042E-15 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: 2.274E-13, res2: 4.042E-15, residm: 4.157E-14, diffor: null, }
etotal : -1.24791491E+02
entropy : 0.00000000E+00
fermie : 3.44894755E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.11527845E-04, -8.34761042E-04, -8.34761042E-04, ]
- [ -8.34761042E-04, -2.11527845E-04, -8.34761042E-04, ]
- [ -8.34761042E-04, -8.34761042E-04, -2.11527845E-04, ]
pressure_GPa: 6.2234E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.01261 14.178770 2.153003 2.153003 2.153003
---------------------------------------------------------------------
Total magnetization (spheres) 2.153003 2.153003 2.153003
Total magnetization (exact) 2.304339 2.304339 2.304339
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.760639433308381
Compensation charge over fine fft grid = 9.760628319507539
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.04639 0.23847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00601 -0.00601 0.00000 -0.00601 0.00000 0.00539 0.00539 0.00000 0.00539 0.00000
0.23847 0.07155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00084 0.00000 0.00084 0.00000 -0.00065 -0.00065 0.00000 -0.00065 0.00000
0.00000 0.00000 -1.56271 -0.00579 -0.00579 0.06825 0.00066 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -1.56271 -0.00579 0.00066 0.06825 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -0.00579 -1.56271 0.00066 0.00066 0.06825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06825 0.00066 0.00066 0.02144 -0.00006 -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 0.00066 0.06825 0.00066 -0.00006 0.02144 -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 0.00066 0.00066 0.06825 -0.00006 -0.00006 0.02144 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15206 -0.00453 0.00864 -0.00453 0.00000 -0.31082 0.00355 -0.00437 0.00355 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00453 -0.15169 -0.00216 -0.00401 0.00518 0.00355 -0.31095 0.00144 0.00337 -0.00300
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00864 -0.00216 -0.15293 -0.00216 0.00000 -0.00437 0.00144 -0.30931 0.00144 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00453 -0.00401 -0.00216 -0.15169 -0.00518 0.00355 0.00337 0.00144 -0.31095 0.00300
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00518 0.00000 -0.00518 -0.15279 0.00000 -0.00300 0.00000 0.00300 -0.30936
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.31082 0.00355 -0.00437 0.00355 0.00000 0.73759 -0.00312 0.00662 -0.00312 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00355 -0.31095 0.00144 0.00337 -0.00300 -0.00312 0.73788 -0.00157 -0.00270 0.00387
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00437 0.00144 -0.30931 0.00144 0.00000 0.00662 -0.00157 0.73694 -0.00157 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00355 0.00337 0.00144 -0.31095 0.00300 -0.00312 -0.00270 -0.00157 0.73788 -0.00387
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00300 0.00000 0.00300 -0.30936 0.00000 0.00387 0.00000 -0.00387 0.73705
max. value= 7.38E-01, min. value= -2.05E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.01850 0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00273 -0.00000 -0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00884 -0.00000 -0.00884 -0.00440 -0.00000 -0.00303 -0.00000 0.00303 0.00295
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00884 -0.00000 -0.00100 0.00574 -0.00156 0.00303 -0.00000 0.00034 -0.00124 0.00054
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 -0.00000 -0.00100 -0.00011 -0.00000 -0.00034 -0.00000 0.00034 0.00004
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00884 -0.00574 0.00100 -0.00000 -0.00156 -0.00303 0.00124 -0.00034 -0.00000 0.00054
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00440 0.00156 0.00011 0.00156 -0.00000 -0.00295 -0.00054 -0.00004 -0.00054 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00303 0.00000 0.00303 0.00295 -0.00000 0.00713 -0.00000 -0.00713 -0.00424
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00303 0.00000 0.00034 -0.00124 0.00054 -0.00713 -0.00000 -0.00081 0.00429 -0.00126
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00034 0.00004 0.00000 0.00081 -0.00000 -0.00081 -0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00303 0.00124 -0.00034 0.00000 0.00054 0.00713 -0.00429 0.00081 -0.00000 -0.00126
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00295 -0.00054 -0.00004 -0.00054 0.00000 0.00424 0.00126 0.00009 0.00126 -0.00000
max. value= 1.85E-02, min. value= -8.84E-03
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.04639 0.23847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00601 -0.00601 0.00000 -0.00601 0.00000 0.00539 0.00539 0.00000 0.00539 0.00000
0.23847 0.07155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00084 0.00000 0.00084 0.00000 -0.00065 -0.00065 0.00000 -0.00065 0.00000
0.00000 0.00000 -1.56271 -0.00579 -0.00579 0.06825 0.00066 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -1.56271 -0.00579 0.00066 0.06825 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -0.00579 -1.56271 0.00066 0.00066 0.06825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06825 0.00066 0.00066 0.02144 -0.00006 -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 0.00066 0.06825 0.00066 -0.00006 0.02144 -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 0.00066 0.00066 0.06825 -0.00006 -0.00006 0.02144 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03291 0.01317 0.00821 0.01317 0.00000 -0.35163 -0.00251 -0.00422 -0.00251 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01317 -0.03328 -0.00627 0.01265 0.00942 -0.00251 -0.35151 0.00285 -0.00233 -0.00444
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00821 -0.00627 0.00607 -0.00627 0.00000 -0.00422 0.00285 -0.36378 0.00285 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01317 0.01265 -0.00627 -0.03328 -0.00942 -0.00251 -0.00233 0.00285 -0.35151 0.00444
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00942 0.00000 -0.00942 0.00593 0.00000 -0.00444 0.00000 0.00444 -0.36373
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35163 -0.00251 -0.00422 -0.00251 0.00000 0.83371 0.01116 0.00627 0.01116 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 -0.35151 0.00285 -0.00233 -0.00444 0.01116 0.83341 -0.00488 0.01073 0.00729
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00422 0.00285 -0.36378 0.00285 0.00000 0.00627 -0.00488 0.86522 -0.00488 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 -0.00233 0.00285 -0.35151 0.00444 0.01116 0.01073 -0.00488 0.83341 -0.00729
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00444 0.00000 0.00444 -0.36373 0.00000 0.00729 0.00000 -0.00729 0.86510
max. value= 8.65E-01, min. value= -2.05E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00273 -0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.02973 -0.00000 -0.02973 0.00576 -0.00000 -0.01018 -0.00000 0.01018 -0.00342
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02973 -0.00000 -0.00017 0.03283 0.00089 0.01018 -0.00000 0.00006 -0.01197 -0.00030
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00000 -0.00017 0.00017 -0.00000 -0.00006 -0.00000 0.00006 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02973 -0.03283 0.00017 -0.00000 0.00089 -0.01018 0.01197 -0.00006 -0.00000 -0.00030
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00576 -0.00089 -0.00017 -0.00089 -0.00000 0.00342 0.00030 0.00006 0.00030 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01018 0.00000 0.01018 -0.00342 -0.00000 0.02399 -0.00000 -0.02399 0.00533
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01018 0.00000 0.00006 -0.01197 -0.00030 -0.02399 -0.00000 -0.00014 0.02683 0.00072
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00014 -0.00000 -0.00014 0.00014
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01018 0.01197 -0.00006 0.00000 -0.00030 0.02399 -0.02683 0.00014 -0.00000 0.00072
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00342 0.00030 0.00006 0.00030 0.00000 -0.00533 -0.00072 -0.00014 -0.00072 -0.00000
max. value= 2.97E-02, min. value= -3.28E-02
Atom # 1 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.01850 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.01850 0.00000 0.00000 0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05920 -0.02239 -0.00371 0.00212 0.00169 0.02028 0.00839 0.00127 -0.00073 -0.00058
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00469 -0.05957 -0.00138 -0.01930 0.00044 -0.00233 0.02041 0.00047 0.00661 -0.00015
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00200 0.00116 -0.07940 0.00520 -0.00008 0.00069 -0.00040 0.02720 -0.00304 0.00003
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01877 0.00160 -0.00359 -0.05920 0.00537 0.00643 -0.00055 0.00248 0.02028 -0.00256
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00007 0.00020 0.00030 -0.07947 0.00009 0.00002 -0.00007 0.00062 0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02028 0.00839 0.00127 -0.00073 -0.00058 -0.04776 -0.01841 -0.00299 0.00171 0.00137
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00233 0.02041 0.00047 0.00661 -0.00015 0.00413 -0.04806 -0.00111 -0.01557 0.00035
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 -0.00040 0.02720 -0.00304 0.00003 -0.00162 0.00094 -0.06405 0.00480 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00643 -0.00055 0.00248 0.02028 -0.00256 -0.01515 0.00129 -0.00349 -0.04776 0.00468
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 -0.00007 0.00062 0.02722 -0.00020 -0.00005 0.00016 -0.00011 -0.06411
max. value= 2.72E-02, min. value= -7.95E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00273 0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05920 -0.00212 0.00371 0.02239 0.00169 -0.02028 0.00073 -0.00127 -0.00839 -0.00058
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01877 0.05920 0.00359 -0.00160 0.00537 -0.00643 -0.02028 -0.00248 0.00055 -0.00256
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00200 -0.00520 0.07940 -0.00116 -0.00008 -0.00069 0.00304 -0.02720 0.00040 0.00003
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00469 0.01930 0.00138 0.05957 0.00044 0.00233 -0.00661 -0.00047 -0.02041 -0.00015
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00030 0.00020 -0.00007 0.07947 0.00009 0.00062 -0.00007 0.00002 -0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02028 0.00073 -0.00127 -0.00839 -0.00058 0.04776 -0.00171 0.00299 0.01841 0.00137
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00643 -0.02028 -0.00248 0.00055 -0.00256 0.01515 0.04776 0.00349 -0.00129 0.00468
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 0.00304 -0.02720 0.00040 0.00003 0.00162 -0.00480 0.06405 -0.00094 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00233 -0.00661 -0.00047 -0.02041 -0.00015 -0.00413 0.01557 0.00111 0.04806 0.00035
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00062 -0.00007 0.00002 -0.02722 -0.00020 -0.00011 0.00016 -0.00005 0.06411
max. value= 7.95E-02, min. value= -2.72E-02
Atom # 1 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01850 0.00000 0.00000 0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.01850 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05920 0.00469 -0.00200 -0.01877 -0.00025 0.02028 -0.00233 0.00069 0.00643 0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02239 -0.05957 0.00116 0.00160 -0.00007 0.00839 0.02041 -0.00040 -0.00055 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00371 -0.00138 -0.07940 -0.00359 0.00020 0.00127 0.00047 0.02720 0.00248 -0.00007
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00212 -0.01930 0.00520 -0.05920 0.00030 -0.00073 0.00661 -0.00304 0.02028 0.00062
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00169 0.00044 -0.00008 0.00537 -0.07947 -0.00058 -0.00015 0.00003 -0.00256 0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02028 -0.00233 0.00069 0.00643 0.00009 -0.04776 0.00413 -0.00162 -0.01515 -0.00020
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00839 0.02041 -0.00040 -0.00055 0.00002 -0.01841 -0.04806 0.00094 0.00129 -0.00005
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00127 0.00047 0.02720 0.00248 -0.00007 -0.00299 -0.00111 -0.06405 -0.00349 0.00016
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 0.00661 -0.00304 0.02028 0.00062 0.00171 -0.01557 0.00480 -0.04776 -0.00011
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00058 -0.00015 0.00003 -0.00256 0.02722 0.00137 0.00035 -0.00006 0.00468 -0.06411
max. value= 2.72E-02, min. value= -7.95E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00273 0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05920 -0.01877 -0.00200 0.00469 0.00025 0.02028 0.00643 0.00069 -0.00233 -0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00212 -0.05920 0.00520 -0.01930 -0.00030 -0.00073 0.02028 -0.00304 0.00661 -0.00062
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00371 -0.00359 -0.07940 -0.00138 -0.00020 0.00127 0.00248 0.02720 0.00047 0.00007
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02239 0.00160 0.00116 -0.05957 0.00007 0.00839 -0.00055 -0.00040 0.02041 -0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00169 -0.00537 0.00008 -0.00044 -0.07947 0.00058 0.00256 -0.00003 0.00015 0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02028 0.00643 0.00069 -0.00233 -0.00009 -0.04776 -0.01515 -0.00162 0.00413 0.00020
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 0.02028 -0.00304 0.00661 -0.00062 0.00171 -0.04776 0.00480 -0.01557 0.00011
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00127 0.00248 0.02720 0.00047 0.00007 -0.00299 -0.00349 -0.06405 -0.00111 -0.00016
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00839 -0.00055 -0.00040 0.02041 -0.00002 -0.01841 0.00129 0.00094 -0.04806 0.00005
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 0.00256 -0.00003 0.00015 0.02722 -0.00137 -0.00468 0.00006 -0.00035 -0.06411
max. value= 2.72E-02, min. value= -7.95E-02
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
1.99559 -0.04722 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00224 0.00224 0.00000 0.00224 -0.00000 -0.00177 -0.00177 -0.00000 -0.00177 -0.00000
-0.04722 3.60546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00677 0.00677 -0.00000 0.00677 0.00000 0.00760 0.00760 0.00000 0.00760 0.00000
0.00000 0.00000 1.99930 -0.00015 -0.00015 -0.10674 -0.00235 -0.00235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00015 1.99930 -0.00015 -0.00235 -0.10674 -0.00235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00015 -0.00015 1.99930 -0.00235 -0.00235 -0.10674 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.10674 -0.00235 -0.00235 0.00731 0.00026 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00235 -0.10674 -0.00235 0.00026 0.00731 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00235 -0.00235 -0.10674 0.00026 0.00026 0.00731 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00224 0.00677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.43425 -0.17620 -0.02677 -0.17620 -0.00000 0.01351 -0.00471 0.00170 -0.00471 -0.00000
0.00224 0.00677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17620 1.43425 0.01338 -0.17620 -0.02318 -0.00471 0.01351 -0.00085 -0.00471 0.00148
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02677 0.01338 1.06817 0.01338 0.00000 0.00094 -0.00047 -0.06331 -0.00047 0.00000
0.00224 0.00677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17620 -0.17620 0.01338 1.43425 0.02318 -0.00471 -0.00471 -0.00085 0.01351 -0.00148
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.02318 0.00000 0.02318 1.06817 0.00000 0.00082 0.00000 -0.00082 -0.06331
-0.00177 0.00760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01351 -0.00471 0.00094 -0.00471 0.00000 0.00019 -0.00006 -0.00006 -0.00006 -0.00000
-0.00177 0.00760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00471 0.01351 -0.00047 -0.00471 0.00082 -0.00006 0.00019 0.00003 -0.00006 -0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00170 -0.00085 -0.06331 -0.00085 0.00000 -0.00006 0.00003 0.00376 0.00003 0.00000
-0.00177 0.00760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00471 -0.00471 -0.00047 0.01351 -0.00082 -0.00006 -0.00006 0.00003 0.00019 0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00148 0.00000 -0.00148 -0.06331 -0.00000 -0.00005 0.00000 0.00005 0.00376
max. value= 3.61E+00, min. value= -1.76E-01
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30778 -0.00000 -0.30778 -0.02613 0.00000 0.00597 0.00000 -0.00597 0.00192
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30778 0.00000 0.02263 0.30778 0.01306 -0.00597 0.00000 -0.00166 0.00597 -0.00096
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02263 0.00000 0.02263 0.00050 -0.00000 0.00050 -0.00000 -0.00050 -0.00004
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30778 -0.30778 -0.02263 0.00000 0.01306 0.00597 -0.00597 0.00166 0.00000 -0.00096
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02613 -0.01306 -0.00050 -0.01306 0.00000 -0.00058 0.00029 0.00004 0.00029 -0.00000
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00597 0.00000 -0.00597 0.00058 0.00000 0.00011 -0.00000 -0.00011 -0.00004
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00597 -0.00000 -0.00050 0.00597 -0.00029 -0.00011 0.00000 0.00003 0.00011 0.00002
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00166 0.00000 -0.00166 -0.00004 0.00000 -0.00003 -0.00000 0.00003 0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00597 -0.00597 0.00050 -0.00000 -0.00029 0.00011 -0.00011 -0.00003 0.00000 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00192 0.00096 0.00004 0.00096 0.00000 0.00004 -0.00002 -0.00000 -0.00002 -0.00000
max. value= 3.08E-01, min. value= -3.08E-01
Atom # 1 - Component magn (x)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00136 -0.00138 -0.00006 -0.00136 0.00010 -0.00004 -0.00004 0.00000 -0.00004 -0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00172 -0.00173 -0.00007 -0.00172 0.00011 0.00028 0.00028 0.00001 0.00028 -0.00002
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41488 0.10322 0.02797 0.09930 -0.00758 0.00055 0.00131 -0.00081 0.00092 0.00028
-0.00138 -0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.41911 0.00416 0.10322 -0.00720 0.00062 0.00050 -0.00028 0.00062 0.00048
-0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02797 0.00416 0.61363 -0.00742 -0.00061 0.00121 -0.00044 -0.03642 -0.00142 -0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09930 0.10322 -0.00742 0.41488 -0.02801 0.00092 0.00131 0.00016 0.00055 0.00085
0.00010 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00758 -0.00720 -0.00061 -0.02801 0.61434 0.00094 0.00075 -0.00000 -0.00058 -0.03641
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00062 0.00121 0.00092 0.00094 -0.00003 0.00002 -0.00006 0.00002 -0.00005
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00131 0.00050 -0.00044 0.00131 0.00075 0.00002 -0.00003 0.00003 0.00002 -0.00005
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 -0.00028 -0.03642 0.00016 -0.00000 -0.00006 0.00003 0.00216 0.00007 0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 0.00062 -0.00142 0.00055 -0.00058 0.00002 0.00002 0.00007 -0.00003 0.00003
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00048 -0.00000 0.00085 -0.03641 -0.00005 -0.00005 0.00000 0.00003 0.00216
max. value= 6.14E-01, min. value= -3.64E-02
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00000 -0.00014 -0.00006 -0.00008 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 0.00008 -0.00000 -0.00018 -0.00008 -0.00011 -0.00001 0.00000 0.00003 0.00001 0.00002
0.00000 0.00000 0.00000 -0.00340 -0.00000 -0.00011 -0.03987 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00340 -0.00000 0.00000 0.03987 0.00011 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00007 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00011 -0.03987 0.00007 0.00000 0.00507 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.03987 -0.00011 -0.00007 -0.00507 -0.00000 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16908 0.01418 0.19428 0.03166 0.00004 -0.00307 -0.00046 0.00251 -0.00174
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16908 0.00000 0.01299 -0.16908 0.00750 0.00305 -0.00000 -0.00245 -0.00305 -0.00142
0.00014 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01418 -0.01299 0.00000 -0.03451 -0.00230 -0.00013 0.00160 -0.00003 -0.00043 0.00012
0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19428 0.16908 0.03451 -0.00000 -0.00355 -0.00251 0.00307 -0.00173 -0.00004 0.00047
0.00008 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03166 -0.00750 0.00230 0.00355 -0.00000 -0.00042 0.00092 -0.00008 0.00010 0.00003
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00305 0.00013 0.00251 0.00042 -0.00000 -0.00005 0.00000 0.00005 -0.00002
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00307 0.00000 -0.00160 -0.00307 -0.00092 0.00005 0.00000 0.00008 -0.00005 0.00004
-0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00245 0.00003 0.00173 0.00008 -0.00000 -0.00008 -0.00000 0.00002 -0.00000
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 0.00305 0.00043 0.00004 -0.00010 -0.00005 0.00005 -0.00002 0.00000 0.00001
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00174 0.00142 -0.00012 -0.00047 -0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00000
max. value= 1.69E-01, min. value= -1.94E-01
Atom # 1 - Component magn (y)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00136 -0.00136 -0.00006 -0.00138 -0.00010 -0.00004 -0.00004 0.00000 -0.00004 0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00172 -0.00172 -0.00007 -0.00173 -0.00011 0.00028 0.00028 0.00001 0.00028 0.00002
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41488 0.09930 0.02797 0.10322 0.00758 0.00055 0.00092 -0.00081 0.00131 -0.00028
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09930 0.41488 -0.00742 0.10322 0.02801 0.00092 0.00055 0.00016 0.00131 -0.00085
-0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02797 -0.00742 0.61363 0.00416 0.00061 0.00121 -0.00142 -0.03642 -0.00044 0.00000
-0.00138 -0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.10322 0.00416 0.41911 0.00720 0.00062 0.00062 -0.00028 0.00050 -0.00048
-0.00010 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00758 0.02801 0.00061 0.00720 0.61434 -0.00094 0.00058 0.00000 -0.00075 -0.03641
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00092 0.00121 0.00062 -0.00094 -0.00003 0.00002 -0.00006 0.00002 0.00005
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 0.00055 -0.00142 0.00062 0.00058 0.00002 -0.00003 0.00007 0.00002 -0.00003
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 0.00016 -0.03642 -0.00028 0.00000 -0.00006 0.00007 0.00216 0.00003 -0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00131 0.00131 -0.00044 0.00050 -0.00075 0.00002 0.00002 0.00003 -0.00003 0.00005
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00085 0.00000 -0.00048 -0.03641 0.00005 -0.00003 -0.00000 0.00005 0.00216
max. value= 6.14E-01, min. value= -3.64E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 0.00006 0.00014 0.00000 -0.00008 -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 -0.00008 0.00008 0.00018 0.00000 -0.00011 0.00001 -0.00001 -0.00003 -0.00000 0.00002
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00007 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00340 -0.00004 -0.00011 -0.03987 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00340 -0.00000 0.00004 0.03987 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00004 -0.00004 0.00000 -0.00005 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00007 0.00011 -0.03987 0.00005 0.00000 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00007 0.03987 -0.00011 -0.00005 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.19428 -0.01418 0.16908 0.03166 -0.00004 -0.00251 0.00046 0.00307 -0.00174
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.19428 0.00000 -0.03451 -0.16908 -0.00355 0.00251 0.00004 0.00173 -0.00307 0.00047
-0.00014 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01418 0.03451 -0.00000 0.01299 -0.00230 0.00013 0.00043 0.00003 -0.00160 0.00012
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16908 0.16908 -0.01299 -0.00000 0.00750 -0.00305 0.00305 0.00245 0.00000 -0.00142
0.00008 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03166 0.00355 0.00230 -0.00750 0.00000 -0.00042 0.00010 -0.00008 0.00092 -0.00003
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00251 -0.00013 0.00305 0.00042 0.00000 -0.00005 -0.00000 0.00005 -0.00002
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00251 -0.00004 -0.00043 -0.00305 -0.00010 0.00005 -0.00000 0.00002 -0.00005 0.00001
0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 -0.00173 -0.00003 -0.00245 0.00008 0.00000 -0.00002 0.00000 0.00008 -0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00307 0.00307 0.00160 -0.00000 -0.00092 -0.00005 0.00005 -0.00008 -0.00000 0.00004
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00174 -0.00047 -0.00012 0.00142 0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00000
max. value= 1.94E-01, min. value= -1.69E-01
Atom # 1 - Component magn (z)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00138 -0.00136 0.00011 -0.00136 -0.00000 -0.00004 -0.00004 -0.00000 -0.00004 0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00173 -0.00172 0.00013 -0.00172 -0.00000 0.00028 0.00028 -0.00002 0.00028 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00138 -0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41911 0.10322 -0.00831 0.10322 0.00000 0.00050 0.00062 0.00055 0.00062 -0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.41488 -0.02055 0.09930 0.02043 0.00131 0.00055 0.00065 0.00092 -0.00056
0.00011 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00831 -0.02055 0.61470 -0.02055 0.00000 0.00087 0.00021 -0.03641 0.00021 0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.09930 -0.02055 0.41488 -0.02043 0.00131 0.00092 0.00065 0.00055 0.00056
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02043 0.00000 -0.02043 0.61328 -0.00000 0.00152 0.00000 -0.00152 -0.03642
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00131 0.00087 0.00131 -0.00000 -0.00003 0.00002 -0.00005 0.00002 0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00062 0.00055 0.00021 0.00092 0.00152 0.00002 -0.00003 -0.00002 0.00002 -0.00008
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00065 -0.03641 0.00065 0.00000 -0.00005 -0.00002 0.00216 -0.00002 -0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00062 0.00092 0.00021 0.00055 -0.00152 0.00002 0.00002 -0.00002 -0.00003 0.00008
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00056 0.00000 0.00056 -0.03642 0.00000 -0.00008 -0.00000 0.00008 0.00216
max. value= 6.15E-01, min. value= -3.64E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 0.00000 0.00006 0.00016 -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 -0.00008 0.00000 0.00008 0.00021 0.00000 0.00001 -0.00000 -0.00001 -0.00004
0.00000 0.00000 -0.00000 0.00000 0.00340 0.00011 0.00004 0.03987 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 -0.00000 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00340 -0.00000 0.00000 -0.03987 -0.00004 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00011 -0.00007 0.03987 -0.00000 -0.00005 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00004 0.00000 0.00004 0.00005 -0.00000 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.03987 0.00007 0.00011 0.00507 0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.16908 -0.00000 0.16908 -0.01500 -0.00000 -0.00305 -0.00000 0.00305 0.00283
0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16908 -0.00000 -0.02033 -0.19428 -0.02811 0.00307 -0.00004 0.00127 -0.00251 0.00127
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02033 -0.00000 -0.02033 -0.00230 -0.00000 0.00030 0.00000 -0.00030 0.00006
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16908 0.19428 0.02033 0.00000 -0.02811 -0.00307 0.00251 -0.00127 0.00004 0.00127
-0.00016 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01500 0.02811 0.00230 0.02811 0.00000 -0.00185 0.00032 -0.00013 0.00032 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00307 0.00000 0.00307 0.00185 0.00000 -0.00005 0.00000 0.00005 -0.00009
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00305 0.00004 -0.00030 -0.00251 -0.00032 0.00005 0.00000 0.00002 -0.00005 0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00127 -0.00000 0.00127 0.00013 -0.00000 -0.00002 -0.00000 0.00002 -0.00000
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00305 0.00251 0.00030 -0.00004 -0.00032 -0.00005 0.00005 -0.00002 -0.00000 0.00001
0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00283 -0.00127 -0.00006 -0.00127 0.00000 0.00009 -0.00001 0.00000 -0.00001 0.00000
max. value= 1.94E-01, min. value= -1.69E-01
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.43425 -0.17620 -0.02677 -0.17620 -0.00000 0.01351 -0.00471 0.00170 -0.00471 -0.00000
-0.17620 1.43425 0.01338 -0.17620 -0.02318 -0.00471 0.01351 -0.00085 -0.00471 0.00148
-0.02677 0.01338 1.06817 0.01338 0.00000 0.00094 -0.00047 -0.06331 -0.00047 0.00000
-0.17620 -0.17620 0.01338 1.43425 0.02318 -0.00471 -0.00471 -0.00085 0.01351 -0.00148
-0.00000 -0.02318 0.00000 0.02318 1.06817 0.00000 0.00082 0.00000 -0.00082 -0.06331
0.01351 -0.00471 0.00094 -0.00471 0.00000 0.00019 -0.00006 -0.00006 -0.00006 -0.00000
-0.00471 0.01351 -0.00047 -0.00471 0.00082 -0.00006 0.00019 0.00003 -0.00006 -0.00005
0.00170 -0.00085 -0.06331 -0.00085 0.00000 -0.00006 0.00003 0.00376 0.00003 0.00000
-0.00471 -0.00471 -0.00047 0.01351 -0.00082 -0.00006 -0.00006 0.00003 0.00019 0.00005
-0.00000 0.00148 0.00000 -0.00148 -0.06331 -0.00000 -0.00005 0.00000 0.00005 0.00376
=== IMAGINARY PART:
0.00000 0.30778 -0.00000 -0.30778 -0.02613 0.00000 0.00597 0.00000 -0.00597 0.00192
-0.30778 0.00000 0.02263 0.30778 0.01306 -0.00597 0.00000 -0.00166 0.00597 -0.00096
0.00000 -0.02263 0.00000 0.02263 0.00050 -0.00000 0.00050 -0.00000 -0.00050 -0.00004
0.30778 -0.30778 -0.02263 0.00000 0.01306 0.00597 -0.00597 0.00166 0.00000 -0.00096
0.02613 -0.01306 -0.00050 -0.01306 0.00000 -0.00058 0.00029 0.00004 0.00029 -0.00000
-0.00000 0.00597 0.00000 -0.00597 0.00058 0.00000 0.00011 -0.00000 -0.00011 -0.00004
-0.00597 -0.00000 -0.00050 0.00597 -0.00029 -0.00011 0.00000 0.00003 0.00011 0.00002
-0.00000 0.00166 0.00000 -0.00166 -0.00004 0.00000 -0.00003 -0.00000 0.00003 0.00000
0.00597 -0.00597 0.00050 -0.00000 -0.00029 0.00011 -0.00011 -0.00003 0.00000 0.00002
-0.00192 0.00096 0.00004 0.00096 0.00000 0.00004 -0.00002 -0.00000 -0.00002 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.41488 0.10322 0.02797 0.09930 -0.00758 0.00055 0.00131 -0.00081 0.00092 0.00028
0.10322 0.41911 0.00416 0.10322 -0.00720 0.00062 0.00050 -0.00028 0.00062 0.00048
0.02797 0.00416 0.61363 -0.00742 -0.00061 0.00121 -0.00044 -0.03642 -0.00142 -0.00000
0.09930 0.10322 -0.00742 0.41488 -0.02801 0.00092 0.00131 0.00016 0.00055 0.00085
-0.00758 -0.00720 -0.00061 -0.02801 0.61434 0.00094 0.00075 -0.00000 -0.00058 -0.03641
0.00055 0.00062 0.00121 0.00092 0.00094 -0.00003 0.00002 -0.00006 0.00002 -0.00005
0.00131 0.00050 -0.00044 0.00131 0.00075 0.00002 -0.00003 0.00003 0.00002 -0.00005
-0.00081 -0.00028 -0.03642 0.00016 -0.00000 -0.00006 0.00003 0.00216 0.00007 0.00000
0.00092 0.00062 -0.00142 0.00055 -0.00058 0.00002 0.00002 0.00007 -0.00003 0.00003
0.00028 0.00048 -0.00000 0.00085 -0.03641 -0.00005 -0.00005 0.00000 0.00003 0.00216
=== IMAGINARY PART:
0.00000 -0.16908 0.01418 0.19428 0.03166 0.00004 -0.00307 -0.00046 0.00251 -0.00174
0.16908 0.00000 0.01299 -0.16908 0.00750 0.00305 -0.00000 -0.00245 -0.00305 -0.00142
-0.01418 -0.01299 0.00000 -0.03451 -0.00230 -0.00013 0.00160 -0.00003 -0.00043 0.00012
-0.19428 0.16908 0.03451 -0.00000 -0.00355 -0.00251 0.00307 -0.00173 -0.00004 0.00047
-0.03166 -0.00750 0.00230 0.00355 -0.00000 -0.00042 0.00092 -0.00008 0.00010 0.00003
-0.00004 -0.00305 0.00013 0.00251 0.00042 -0.00000 -0.00005 0.00000 0.00005 -0.00002
0.00307 0.00000 -0.00160 -0.00307 -0.00092 0.00005 0.00000 0.00008 -0.00005 0.00004
0.00046 0.00245 0.00003 0.00173 0.00008 -0.00000 -0.00008 -0.00000 0.00002 -0.00000
-0.00251 0.00305 0.00043 0.00004 -0.00010 -0.00005 0.00005 -0.00002 0.00000 0.00001
0.00174 0.00142 -0.00012 -0.00047 -0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.41488 0.09930 0.02797 0.10322 0.00758 0.00055 0.00092 -0.00081 0.00131 -0.00028
0.09930 0.41488 -0.00742 0.10322 0.02801 0.00092 0.00055 0.00016 0.00131 -0.00085
0.02797 -0.00742 0.61363 0.00416 0.00061 0.00121 -0.00142 -0.03642 -0.00044 0.00000
0.10322 0.10322 0.00416 0.41911 0.00720 0.00062 0.00062 -0.00028 0.00050 -0.00048
0.00758 0.02801 0.00061 0.00720 0.61434 -0.00094 0.00058 0.00000 -0.00075 -0.03641
0.00055 0.00092 0.00121 0.00062 -0.00094 -0.00003 0.00002 -0.00006 0.00002 0.00005
0.00092 0.00055 -0.00142 0.00062 0.00058 0.00002 -0.00003 0.00007 0.00002 -0.00003
-0.00081 0.00016 -0.03642 -0.00028 0.00000 -0.00006 0.00007 0.00216 0.00003 -0.00000
0.00131 0.00131 -0.00044 0.00050 -0.00075 0.00002 0.00002 0.00003 -0.00003 0.00005
-0.00028 -0.00085 0.00000 -0.00048 -0.03641 0.00005 -0.00003 -0.00000 0.00005 0.00216
=== IMAGINARY PART:
-0.00000 -0.19428 -0.01418 0.16908 0.03166 -0.00004 -0.00251 0.00046 0.00307 -0.00174
0.19428 0.00000 -0.03451 -0.16908 -0.00355 0.00251 0.00004 0.00173 -0.00307 0.00047
0.01418 0.03451 -0.00000 0.01299 -0.00230 0.00013 0.00043 0.00003 -0.00160 0.00012
-0.16908 0.16908 -0.01299 -0.00000 0.00750 -0.00305 0.00305 0.00245 0.00000 -0.00142
-0.03166 0.00355 0.00230 -0.00750 0.00000 -0.00042 0.00010 -0.00008 0.00092 -0.00003
0.00004 -0.00251 -0.00013 0.00305 0.00042 0.00000 -0.00005 -0.00000 0.00005 -0.00002
0.00251 -0.00004 -0.00043 -0.00305 -0.00010 0.00005 -0.00000 0.00002 -0.00005 0.00001
-0.00046 -0.00173 -0.00003 -0.00245 0.00008 0.00000 -0.00002 0.00000 0.00008 -0.00000
-0.00307 0.00307 0.00160 -0.00000 -0.00092 -0.00005 0.00005 -0.00008 -0.00000 0.00004
0.00174 -0.00047 -0.00012 0.00142 0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.41911 0.10322 -0.00831 0.10322 0.00000 0.00050 0.00062 0.00055 0.00062 -0.00000
0.10322 0.41488 -0.02055 0.09930 0.02043 0.00131 0.00055 0.00065 0.00092 -0.00056
-0.00831 -0.02055 0.61470 -0.02055 0.00000 0.00087 0.00021 -0.03641 0.00021 0.00000
0.10322 0.09930 -0.02055 0.41488 -0.02043 0.00131 0.00092 0.00065 0.00055 0.00056
0.00000 0.02043 0.00000 -0.02043 0.61328 -0.00000 0.00152 0.00000 -0.00152 -0.03642
0.00050 0.00131 0.00087 0.00131 -0.00000 -0.00003 0.00002 -0.00005 0.00002 0.00000
0.00062 0.00055 0.00021 0.00092 0.00152 0.00002 -0.00003 -0.00002 0.00002 -0.00008
0.00055 0.00065 -0.03641 0.00065 0.00000 -0.00005 -0.00002 0.00216 -0.00002 -0.00000
0.00062 0.00092 0.00021 0.00055 -0.00152 0.00002 0.00002 -0.00002 -0.00003 0.00008
-0.00000 -0.00056 0.00000 0.00056 -0.03642 0.00000 -0.00008 -0.00000 0.00008 0.00216
=== IMAGINARY PART:
-0.00000 -0.16908 -0.00000 0.16908 -0.01500 -0.00000 -0.00305 -0.00000 0.00305 0.00283
0.16908 -0.00000 -0.02033 -0.19428 -0.02811 0.00307 -0.00004 0.00127 -0.00251 0.00127
0.00000 0.02033 -0.00000 -0.02033 -0.00230 -0.00000 0.00030 0.00000 -0.00030 0.00006
-0.16908 0.19428 0.02033 0.00000 -0.02811 -0.00307 0.00251 -0.00127 0.00004 0.00127
0.01500 0.02811 0.00230 0.02811 0.00000 -0.00185 0.00032 -0.00013 0.00032 -0.00000
0.00000 -0.00307 0.00000 0.00307 0.00185 0.00000 -0.00005 0.00000 0.00005 -0.00009
0.00305 0.00004 -0.00030 -0.00251 -0.00032 0.00005 0.00000 0.00002 -0.00005 0.00001
0.00000 -0.00127 -0.00000 0.00127 0.00013 -0.00000 -0.00002 -0.00000 0.00002 -0.00000
-0.00305 0.00251 0.00030 -0.00004 -0.00032 -0.00005 0.00005 -0.00002 -0.00000 0.00001
-0.00283 -0.00127 -0.00006 -0.00127 0.00000 0.00009 -0.00001 0.00000 -0.00001 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.21532017E+01
local Mag. y is 0.21532017E+01
local Mag. z is 0.21532017E+01
norm of Mag. is 0.37294548E+01
(along mag axis) occ. for majority spin is = 4.63369
(along mag axis) occ. for minority spin is = 0.90423
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.78493, 0.00000) ( -0.02999, 0.05821) ( -0.01557, -0.00000) ( -0.02999, -0.05821) ( -0.00000, -0.01860) (
( -0.02999, -0.05821) ( 0.78312, -0.00000) ( -0.00298, 0.00117) ( -0.03164, 0.04733) ( -0.00169, -0.00635) (
( -0.01557, 0.00000) ( -0.00298, -0.00117) ( 0.74750, -0.00000) ( -0.00298, 0.00117) ( 0.00000, -0.00078) (
( -0.02999, 0.05821) ( -0.03164, -0.04733) ( -0.00298, -0.00117) ( 0.78312, 0.00000) ( 0.00169, -0.00635) (
( -0.00000, 0.01860) ( -0.00169, 0.00635) ( 0.00000, 0.00078) ( 0.00169, 0.00635) ( 0.74690, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.42842, 0.00000) ( -0.11732, 0.20042) ( -0.00804, 0.00000) ( -0.11732, -0.20042) ( -0.00000, -0.00440) (
( -0.11732, -0.20042) ( 0.43023, 0.00000) ( 0.01478, 0.01875) ( -0.11566, 0.21130) ( -0.01875, 0.01785) (
( -0.00804, -0.00000) ( 0.01478, -0.01875) ( 0.20144, 0.00000) ( 0.01478, 0.01875) ( -0.00000, 0.00124) (
( -0.11732, 0.20042) ( -0.11566, -0.21130) ( 0.01478, -0.01875) ( 0.43023, -0.00000) ( 0.01875, 0.01785) (
( -0.00000, 0.00440) ( -0.01875, -0.01785) ( -0.00000, -0.00124) ( 0.01875, -0.01785) ( 0.20204, -0.00000) (
Occupation matrix for component up-dwn
( 0.17644, -0.17644) ( -0.03832, -0.11311) ( 0.00574, -0.00574) ( 0.11311, 0.03832) ( 0.01024, 0.01024) (
( 0.12565, 0.02909) ( 0.17826, -0.17644) ( -0.01299, 0.00910) ( -0.02744, -0.11477) ( -0.00482, -0.00840) (
( 0.01791, -0.01791) ( 0.01676, -0.00320) ( 0.27258, -0.27258) ( 0.00320, -0.01676) ( -0.00127, -0.00127) (
( -0.02909, -0.12565) ( 0.11477, 0.02744) ( -0.00910, 0.01299) ( 0.17644, -0.17826) ( -0.00840, -0.00482) (
( -0.01708, -0.01708) ( -0.00170, -0.01550) ( 0.00075, 0.00075) ( -0.01550, -0.00170) ( 0.27288, -0.27288) (
Occupation matrix for component dwn-up
( 0.17644, 0.17644) ( 0.12565, -0.02909) ( 0.01791, 0.01791) ( -0.02909, 0.12565) ( -0.01708, 0.01708) (
( -0.03832, 0.11311) ( 0.17826, 0.17644) ( 0.01676, 0.00320) ( 0.11477, -0.02744) ( -0.00170, 0.01550) (
( 0.00574, 0.00574) ( -0.01299, -0.00910) ( 0.27258, 0.27258) ( -0.00910, -0.01299) ( 0.00075, -0.00075) (
( 0.11311, -0.03832) ( -0.02744, 0.11477) ( 0.00320, 0.01676) ( 0.17644, 0.17826) ( -0.01550, 0.00170) (
( 0.01024, -0.01024) ( -0.00482, 0.00840) ( -0.00127, 0.00127) ( -0.00840, 0.00482) ( 0.27288, 0.27288) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.78451, 0.00000) ( 0.01813, 0.01813) ( 0.00000, -0.01045) ( -0.04177, 0.04177) ( -0.01901, -0.00000) (
( 0.01813, -0.01813) ( 0.73578, 0.00000) ( -0.00293, -0.00293) ( 0.00000, 0.03164) ( -0.01009, 0.01009) (
( 0.00000, 0.01045) ( -0.00293, 0.00293) ( 0.74750, -0.00000) ( 0.00128, 0.00128) ( -0.00000, -0.01156) (
( -0.04177, -0.04177) ( 0.00000, -0.03164) ( 0.00128, -0.00128) ( 0.83045, 0.00000) ( 0.04643, 0.04643) (
( -0.01901, 0.00000) ( -0.01009, -0.01009) ( -0.00000, 0.01156) ( 0.04643, -0.04643) ( 0.74732, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.31963, -0.00000) ( 0.04200, 0.04200) ( -0.00000, -0.00656) ( -0.17717, 0.17717) ( -0.11319, -0.00000) (
( 0.04200, -0.04200) ( 0.21893, -0.00000) ( -0.00280, -0.00280) ( 0.00000, 0.11566) ( -0.04110, 0.04110) (
( -0.00000, 0.00656) ( -0.00280, 0.00280) ( 0.20144, 0.00000) ( -0.02371, -0.02371) ( 0.00000, -0.00481) (
( -0.17717, -0.17717) ( 0.00000, -0.11566) ( -0.02371, 0.02371) ( 0.64154, -0.00000) ( 0.14057, 0.14057) (
( -0.11319, 0.00000) ( -0.04110, -0.04110) ( 0.00000, 0.00481) ( 0.14057, -0.14057) ( 0.31083, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.21100, -0.21100) ( -0.05383, 0.00000) ( 0.00459, 0.00459) ( 0.00000, -0.11141) ( 0.05164, -0.05164) (
( 0.00000, 0.02427) ( 0.24845, -0.24845) ( -0.01287, 0.00000) ( -0.04276, -0.04276) ( 0.00000, -0.03391) (
( -0.01356, -0.01356) ( 0.00000, -0.02370) ( 0.27258, -0.27258) ( -0.00453, 0.00000) ( 0.01177, 0.01177) (
( 0.13405, -0.00000) ( 0.04457, 0.04457) ( 0.00000, -0.01837) ( 0.10625, -0.10625) ( -0.11724, 0.00000) (
( 0.04480, -0.04480) ( 0.02282, 0.00000) ( -0.00353, -0.00353) ( 0.00000, 0.11481) ( 0.23832, -0.23832) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.21100, 0.21100) ( 0.00000, -0.02427) ( -0.01356, 0.01356) ( 0.13405, 0.00000) ( 0.04480, 0.04480) (
( -0.05383, -0.00000) ( 0.24845, 0.24845) ( 0.00000, 0.02370) ( 0.04457, -0.04457) ( 0.02282, -0.00000) (
( 0.00459, -0.00459) ( -0.01287, 0.00000) ( 0.27258, 0.27258) ( 0.00000, 0.01837) ( -0.00353, 0.00353) (
( 0.00000, 0.11141) ( -0.04276, 0.04276) ( -0.00453, 0.00000) ( 0.10625, 0.10625) ( 0.00000, -0.11481) (
( 0.05164, 0.05164) ( 0.00000, 0.03391) ( 0.01177, -0.01177) ( -0.11724, 0.00000) ( 0.23832, 0.23832) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.714, -0.000) ( -0.077, -0.077) ( 0.000, 0.105) ( -0.083, 0.083) ( -0.170, 0.170) ( -0.194, -0.000) ( 0.056, 0.056) ( -0.000, 0.111) ( 0.022, -0.022) ( 0.027, -0.000) (
( -0.077, 0.077) ( 0.535, 0.000) ( -0.096, -0.096) ( -0.000, 0.027) ( -0.000, -0.015) ( -0.179, 0.179) ( -0.259, -0.000) ( 0.147, 0.147) ( -0.000, -0.001) ( 0.006, -0.006) (
( -0.000, -0.105) ( -0.096, 0.096) ( 0.688, -0.000) ( 0.054, 0.054) ( -0.129, -0.129) ( 0.000, -0.031) ( -0.168, 0.168) ( -0.053, -0.000) ( 0.118, 0.118) ( 0.000, -0.082) (
( -0.083, -0.083) ( 0.000, -0.027) ( 0.054, -0.054) ( 0.509, -0.000) ( -0.161, 0.000) ( -0.022, -0.022) ( 0.000, 0.038) ( 0.057, -0.057) ( -0.278, -0.000) ( 0.192, 0.192) (
( -0.170, -0.170) ( -0.000, 0.015) ( -0.129, 0.129) ( -0.161, -0.000) ( 0.320, -0.000) ( 0.132, 0.132) ( -0.000, -0.020) ( -0.123, 0.123) ( 0.069, -0.000) ( 0.045, 0.045) (
( -0.194, -0.000) ( -0.179, -0.179) ( -0.000, 0.031) ( -0.022, 0.022) ( 0.132, -0.132) ( 0.289, -0.000) ( 0.145, 0.145) ( 0.000, 0.047) ( 0.013, -0.013) ( 0.012, -0.000) (
( 0.056, -0.056) ( -0.259, -0.000) ( -0.168, -0.168) ( 0.000, -0.038) ( 0.000, 0.020) ( 0.145, -0.145) ( 0.403, 0.000) ( 0.133, 0.133) ( 0.000, 0.019) ( -0.009, 0.009) (
( -0.000, -0.111) ( 0.147, -0.147) ( -0.053, -0.000) ( 0.057, 0.057) ( -0.123, -0.123) ( 0.000, -0.047) ( 0.133, -0.133) ( 0.701, -0.000) ( 0.105, 0.105) ( -0.000, -0.082) (
( 0.022, 0.022) ( 0.000, 0.001) ( 0.118, -0.118) ( -0.278, 0.000) ( 0.069, -0.000) ( 0.013, 0.013) ( 0.000, -0.019) ( 0.105, -0.105) ( 0.633, 0.000) ( 0.148, 0.148) (
( 0.027, -0.000) ( 0.006, 0.006) ( 0.000, 0.082) ( 0.192, -0.192) ( 0.045, -0.045) ( 0.012, 0.000) ( -0.009, -0.009) ( -0.000, 0.082) ( 0.148, -0.148) ( 0.747, 0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.971E-16; max= 41.566E-15
0.0000 0.0000 0.0000 1 4.15665E-14 kpt; spin; max resid(k); each band:
1.81E-16 5.18E-17 5.17E-17 5.24E-17 5.77E-17 5.71E-17 5.73E-20 7.44E-20
1.12E-18 1.09E-18 8.35E-16 5.90E-15 3.01E-16 1.02E-15 2.80E-14 1.04E-15
4.16E-14 1.71E-16 7.28E-16 1.49E-15 1.11E-18 3.71E-19 4.62E-19 5.18E-19
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 6.7316E-29; max dE/dt= 6.7316E-29; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t78o_DS7_EIG
Fermi (or HOMO) energy (hartree) = 0.34489 Average Vxc (hartree)= -0.52213
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.81776 -2.81775 -1.61727 -1.61727 -1.56396 -1.56396 -1.55190 -1.55190
0.02272 0.02274 0.13733 0.17329 0.17343 0.19933 0.20152 0.29039
0.41880 0.42780 0.50056 0.50530 1.20854 1.20854 1.20855 1.20855
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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8086E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7152E+00 at reduced coord. 0.0000 0.0000 0.9583
) Minimum= 3.0212E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0212E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 3.9510E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8160E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4331E-04 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 3.4331E-04 at reduced coord. 0.5000 0.2500 0.7500
Integrated= 2.3043E+00
y component of magnetization [el/Bohr^3]
) Maximum= 3.9510E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8160E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4331E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.4331E-04 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3043E+00
z component of magnetization [el/Bohr^3]
) Maximum= 3.9510E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8160E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4331E-04 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= 3.4331E-04 at reduced coord. 0.2500 0.7500 0.5000
Integrated= 2.3043E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 6.8433E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.6094E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 5.9580E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 5.9580E-04 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 3.9916E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.8843E-01 at reduced coord. 0.6250 0.6250 0.6250
)Next maximum= 4.8843E-01 at reduced coord. 0.3750 0.3750 0.3750
) Minimum= 1.9721E-02 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 1.9721E-02 at reduced coord. 0.7500 0.2500 0.5000
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 8.37307115452445E+00
hartree : 2.40436043038926E+01
xc : -1.16192429453160E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.94132648677292E+01
spherical_terms : 3.72328777340451E+00
internal : -1.24791491132200E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy : -1.24791491132200E+02
total_energy_eV : -3.39574916766007E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 7, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.38810282107999E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.03983805107233E+01
spherical_terms : -1.06131358610171E+01
internal : -1.24791491133516E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy_dc : -1.24791491133516E+02
total_energy_dc_eV : -3.39574916769590E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.11527845E-04 sigma(3 2)= -8.34761042E-04
sigma(2 2)= -2.11527845E-04 sigma(3 1)= -8.34761042E-04
sigma(3 3)= -2.11527845E-04 sigma(2 1)= -8.34761042E-04
-Cartesian components of stress tensor (GPa) [Pressure= 6.2234E+00 GPa]
- sigma(1 1)= -6.22336303E+00 sigma(3 2)= -2.45595136E+01
- sigma(2 2)= -6.22336303E+00 sigma(3 1)= -2.45595136E+01
- sigma(3 3)= -6.22336303E+00 sigma(2 1)= -2.45595136E+01
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 201, }
cutoff_energies: {ecut: 14.0, pawecutdg: 30.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.06690467E-03, }
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)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
Unit cell volume ucvol= 7.9610044E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03166
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 30.000 => boxcut(ratio)= 2.07375
--------------------------------------------------------------------------------
P newkpt: treating 24 bands with npw= 201 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 201.000 201.000
******************************************
DFT+U Method used: FLL with no spin polarization in the xc functional (no use of occupation matrix) - experimental
Magnetic DC : option_interaction = 3
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 8, }
solver: {iscf: 17, nstep: 31, nline: 12, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -124.00233348028 -1.240E+02 3.761E+00 1.498E+01
ETOT 2 -124.73426002352 -7.319E-01 1.703E-04 8.391E+00
ETOT 3 -124.78821338145 -5.395E-02 1.065E-02 7.067E-01
ETOT 4 -124.78924078468 -1.027E-03 1.107E-03 2.154E-01
ETOT 5 -124.79047473835 -1.234E-03 1.183E-03 1.556E-02
ETOT 6 -124.79102060043 -5.459E-04 3.992E-04 4.648E-03
ETOT 7 -124.79128641252 -2.658E-04 3.865E-04 1.162E-03
ETOT 8 -124.79142214144 -1.357E-04 2.752E-04 2.823E-04
ETOT 9 -124.79145504070 -3.290E-05 2.453E-05 2.710E-04
ETOT 10 -124.79146804414 -1.300E-05 6.528E-06 8.968E-05
ETOT 11 -124.79148661853 -1.857E-05 2.330E-04 2.432E-05
ETOT 12 -124.79148879822 -2.180E-06 7.021E-07 8.225E-06
ETOT 13 -124.79149078324 -1.985E-06 2.904E-05 1.038E-06
ETOT 14 -124.79149098274 -1.995E-07 5.031E-08 1.014E-06
ETOT 15 -124.79149105258 -6.984E-08 2.181E-07 3.994E-07
ETOT 16 -124.79149110701 -5.443E-08 1.009E-06 3.304E-07
ETOT 17 -124.79149112226 -1.525E-08 9.401E-09 1.041E-07
ETOT 18 -124.79149112871 -6.452E-09 7.382E-08 7.166E-08
ETOT 19 -124.79149113285 -4.142E-09 3.387E-08 5.968E-08
ETOT 20 -124.79149113315 -2.903E-10 1.765E-09 3.384E-08
ETOT 21 -124.79149113323 -8.077E-11 2.625E-09 1.967E-09
ETOT 22 -124.79149113349 -2.653E-10 1.032E-09 7.278E-10
ETOT 23 -124.79149113354 -4.550E-11 3.133E-10 4.734E-10
ETOT 24 -124.79149113351 2.761E-11 4.040E-11 1.427E-11
ETOT 25 -124.79149113351 -1.890E-12 1.817E-11 1.190E-11
ETOT 26 -124.79149113352 -4.803E-12 5.722E-14 1.411E-12
ETOT 27 -124.79149113352 -3.411E-13 5.529E-13 3.347E-13
ETOT 28 -124.79149113352 -3.979E-13 1.612E-14 9.366E-14
ETOT 29 -124.79149113352 1.421E-13 1.035E-14 3.577E-14
ETOT 30 -124.79149113352 8.527E-14 1.435E-14 1.374E-14
ETOT 31 -124.79149113352 -1.421E-13 1.494E-14 3.832E-15
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.11527742E-04 sigma(3 2)= -8.34761105E-04
sigma(2 2)= -2.11527742E-04 sigma(3 1)= -8.34761105E-04
sigma(3 3)= -2.11527742E-04 sigma(2 1)= -8.34761105E-04
scprqt: WARNING -
nstep= 31 was not enough SCF cycles to converge;
density residual= 3.832E-15 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 8, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7100000, 2.7100000, 2.7100000, ]
- [ 2.7100000, -2.7100000, 2.7100000, ]
- [ 2.7100000, 2.7100000, -2.7100000, ]
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9610044E+01
convergence: {deltae: -1.421E-13, res2: 3.832E-15, residm: 1.494E-14, diffor: null, }
etotal : -1.24791491E+02
entropy : 0.00000000E+00
fermie : 3.44894755E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.11527742E-04, -8.34761105E-04, -8.34761105E-04, ]
- [ -8.34761105E-04, -2.11527742E-04, -8.34761105E-04, ]
- [ -8.34761105E-04, -8.34761105E-04, -2.11527742E-04, ]
pressure_GPa: 6.2234E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.01261 14.178770 2.153003 2.153003 2.153003
---------------------------------------------------------------------
Total magnetization (spheres) 2.153003 2.153003 2.153003
Total magnetization (exact) 2.304339 2.304339 2.304339
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 9.760639433379920
Compensation charge over fine fft grid = 9.760628320007193
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.04639 0.23847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00601 -0.00601 0.00000 -0.00601 0.00000 0.00539 0.00539 0.00000 0.00539 0.00000
0.23847 0.07155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00084 0.00000 0.00084 0.00000 -0.00065 -0.00065 0.00000 -0.00065 0.00000
0.00000 0.00000 -1.56271 -0.00579 -0.00579 0.06825 0.00066 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -1.56271 -0.00579 0.00066 0.06825 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -0.00579 -1.56271 0.00066 0.00066 0.06825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06825 0.00066 0.00066 0.02144 -0.00006 -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 0.00066 0.06825 0.00066 -0.00006 0.02144 -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 0.00066 0.00066 0.06825 -0.00006 -0.00006 0.02144 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15206 -0.00453 0.00864 -0.00453 0.00000 -0.31082 0.00355 -0.00437 0.00355 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00453 -0.15169 -0.00216 -0.00401 0.00518 0.00355 -0.31095 0.00144 0.00337 -0.00300
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00864 -0.00216 -0.15293 -0.00216 0.00000 -0.00437 0.00144 -0.30931 0.00144 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00453 -0.00401 -0.00216 -0.15169 -0.00518 0.00355 0.00337 0.00144 -0.31095 0.00300
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00518 0.00000 -0.00518 -0.15279 0.00000 -0.00300 0.00000 0.00300 -0.30936
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.31082 0.00355 -0.00437 0.00355 0.00000 0.73759 -0.00312 0.00662 -0.00312 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00355 -0.31095 0.00144 0.00337 -0.00300 -0.00312 0.73788 -0.00157 -0.00270 0.00387
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00437 0.00144 -0.30931 0.00144 0.00000 0.00662 -0.00157 0.73694 -0.00157 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00355 0.00337 0.00144 -0.31095 0.00300 -0.00312 -0.00270 -0.00157 0.73788 -0.00387
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00300 0.00000 0.00300 -0.30936 0.00000 0.00387 0.00000 -0.00387 0.73705
max. value= 7.38E-01, min. value= -2.05E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.01850 0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00273 -0.00000 -0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00884 -0.00000 -0.00884 -0.00440 -0.00000 -0.00303 -0.00000 0.00303 0.00295
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00884 -0.00000 -0.00100 0.00574 -0.00156 0.00303 -0.00000 0.00034 -0.00124 0.00054
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 -0.00000 -0.00100 -0.00011 -0.00000 -0.00034 -0.00000 0.00034 0.00004
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00884 -0.00574 0.00100 -0.00000 -0.00156 -0.00303 0.00124 -0.00034 -0.00000 0.00054
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00440 0.00156 0.00011 0.00156 -0.00000 -0.00295 -0.00054 -0.00004 -0.00054 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00303 0.00000 0.00303 0.00295 -0.00000 0.00713 -0.00000 -0.00713 -0.00424
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00303 0.00000 0.00034 -0.00124 0.00054 -0.00713 -0.00000 -0.00081 0.00429 -0.00126
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00034 0.00004 0.00000 0.00081 -0.00000 -0.00081 -0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00303 0.00124 -0.00034 0.00000 0.00054 0.00713 -0.00429 0.00081 -0.00000 -0.00126
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00295 -0.00054 -0.00004 -0.00054 0.00000 0.00424 0.00126 0.00009 0.00126 -0.00000
max. value= 1.85E-02, min. value= -8.84E-03
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.04639 0.23847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00601 -0.00601 0.00000 -0.00601 0.00000 0.00539 0.00539 0.00000 0.00539 0.00000
0.23847 0.07155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00084 0.00000 0.00084 0.00000 -0.00065 -0.00065 0.00000 -0.00065 0.00000
0.00000 0.00000 -1.56271 -0.00579 -0.00579 0.06825 0.00066 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -1.56271 -0.00579 0.00066 0.06825 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00579 -0.00579 -1.56271 0.00066 0.00066 0.06825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.06825 0.00066 0.00066 0.02144 -0.00006 -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 0.00066 0.06825 0.00066 -0.00006 0.02144 -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 0.00066 0.00066 0.06825 -0.00006 -0.00006 0.02144 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03291 0.01317 0.00821 0.01317 0.00000 -0.35163 -0.00251 -0.00422 -0.00251 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01317 -0.03328 -0.00627 0.01265 0.00942 -0.00251 -0.35151 0.00285 -0.00233 -0.00444
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00821 -0.00627 0.00607 -0.00627 0.00000 -0.00422 0.00285 -0.36378 0.00285 0.00000
-0.00601 0.00084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01317 0.01265 -0.00627 -0.03328 -0.00942 -0.00251 -0.00233 0.00285 -0.35151 0.00444
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00942 0.00000 -0.00942 0.00593 0.00000 -0.00444 0.00000 0.00444 -0.36373
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35163 -0.00251 -0.00422 -0.00251 0.00000 0.83371 0.01116 0.00627 0.01116 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 -0.35151 0.00285 -0.00233 -0.00444 0.01116 0.83341 -0.00488 0.01073 0.00729
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00422 0.00285 -0.36378 0.00285 0.00000 0.00627 -0.00488 0.86522 -0.00488 0.00000
0.00539 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 -0.00233 0.00285 -0.35151 0.00444 0.01116 0.01073 -0.00488 0.83341 -0.00729
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00444 0.00000 0.00444 -0.36373 0.00000 0.00729 0.00000 -0.00729 0.86510
max. value= 8.65E-01, min. value= -2.05E+00
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00273 -0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.02973 -0.00000 -0.02973 0.00576 -0.00000 -0.01018 -0.00000 0.01018 -0.00342
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02973 -0.00000 -0.00017 0.03283 0.00089 0.01018 -0.00000 0.00006 -0.01197 -0.00030
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00000 -0.00017 0.00017 -0.00000 -0.00006 -0.00000 0.00006 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02973 -0.03283 0.00017 -0.00000 0.00089 -0.01018 0.01197 -0.00006 -0.00000 -0.00030
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00576 -0.00089 -0.00017 -0.00089 -0.00000 0.00342 0.00030 0.00006 0.00030 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01018 0.00000 0.01018 -0.00342 -0.00000 0.02399 -0.00000 -0.02399 0.00533
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01018 0.00000 0.00006 -0.01197 -0.00030 -0.02399 -0.00000 -0.00014 0.02683 0.00072
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00014 -0.00000 -0.00014 0.00014
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01018 0.01197 -0.00006 0.00000 -0.00030 0.02399 -0.02683 0.00014 -0.00000 0.00072
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00342 0.00030 0.00006 0.00030 0.00000 -0.00533 -0.00072 -0.00014 -0.00072 -0.00000
max. value= 2.97E-02, min. value= -3.28E-02
Atom # 1 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.01850 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.01850 0.00000 0.00000 0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05920 -0.02239 -0.00371 0.00212 0.00169 0.02028 0.00839 0.00127 -0.00073 -0.00058
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00469 -0.05957 -0.00138 -0.01930 0.00044 -0.00233 0.02041 0.00047 0.00661 -0.00015
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00200 0.00116 -0.07940 0.00520 -0.00008 0.00069 -0.00040 0.02720 -0.00304 0.00003
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01877 0.00160 -0.00359 -0.05920 0.00537 0.00643 -0.00055 0.00248 0.02028 -0.00256
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00007 0.00020 0.00030 -0.07947 0.00009 0.00002 -0.00007 0.00062 0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02028 0.00839 0.00127 -0.00073 -0.00058 -0.04776 -0.01841 -0.00299 0.00171 0.00137
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00233 0.02041 0.00047 0.00661 -0.00015 0.00413 -0.04806 -0.00111 -0.01557 0.00035
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 -0.00040 0.02720 -0.00304 0.00003 -0.00162 0.00094 -0.06405 0.00480 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00643 -0.00055 0.00248 0.02028 -0.00256 -0.01515 0.00129 -0.00349 -0.04776 0.00468
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 -0.00007 0.00062 0.02722 -0.00020 -0.00005 0.00016 -0.00011 -0.06411
max. value= 2.72E-02, min. value= -7.95E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00273 0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05920 -0.00212 0.00371 0.02239 0.00169 -0.02028 0.00073 -0.00127 -0.00839 -0.00058
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01877 0.05920 0.00359 -0.00160 0.00537 -0.00643 -0.02028 -0.00248 0.00055 -0.00256
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00200 -0.00520 0.07940 -0.00116 -0.00008 -0.00069 0.00304 -0.02720 0.00040 0.00003
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00469 0.01930 0.00138 0.05957 0.00044 0.00233 -0.00661 -0.00047 -0.02041 -0.00015
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00030 0.00020 -0.00007 0.07947 0.00009 0.00062 -0.00007 0.00002 -0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02028 0.00073 -0.00127 -0.00839 -0.00058 0.04776 -0.00171 0.00299 0.01841 0.00137
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00643 -0.02028 -0.00248 0.00055 -0.00256 0.01515 0.04776 0.00349 -0.00129 0.00468
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 0.00304 -0.02720 0.00040 0.00003 0.00162 -0.00480 0.06405 -0.00094 -0.00006
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00233 -0.00661 -0.00047 -0.02041 -0.00015 -0.00413 0.01557 0.00111 0.04806 0.00035
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00062 -0.00007 0.00002 -0.02722 -0.00020 -0.00011 0.00016 -0.00005 0.06411
max. value= 7.95E-02, min. value= -2.72E-02
Atom # 1 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01850 0.00000 0.00000 0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.01850 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00273 0.00000 0.00000 0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05920 0.00469 -0.00200 -0.01877 -0.00025 0.02028 -0.00233 0.00069 0.00643 0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02239 -0.05957 0.00116 0.00160 -0.00007 0.00839 0.02041 -0.00040 -0.00055 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00371 -0.00138 -0.07940 -0.00359 0.00020 0.00127 0.00047 0.02720 0.00248 -0.00007
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00212 -0.01930 0.00520 -0.05920 0.00030 -0.00073 0.00661 -0.00304 0.02028 0.00062
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00169 0.00044 -0.00008 0.00537 -0.07947 -0.00058 -0.00015 0.00003 -0.00256 0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02028 -0.00233 0.00069 0.00643 0.00009 -0.04776 0.00413 -0.00162 -0.01515 -0.00020
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00839 0.02041 -0.00040 -0.00055 0.00002 -0.01841 -0.04806 0.00094 0.00129 -0.00005
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00127 0.00047 0.02720 0.00248 -0.00007 -0.00299 -0.00111 -0.06405 -0.00349 0.00016
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 0.00661 -0.00304 0.02028 0.00062 0.00171 -0.01557 0.00480 -0.04776 -0.00011
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00058 -0.00015 0.00003 -0.00256 0.02722 0.00137 0.00035 -0.00006 0.00468 -0.06411
max. value= 2.72E-02, min. value= -7.95E-02
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.01850 -0.00000 -0.00000 -0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.01850 -0.00000 -0.00000 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00273 0.00000 -0.00000 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00273 0.00000 0.00000 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05920 -0.01877 -0.00200 0.00469 0.00025 0.02028 0.00643 0.00069 -0.00233 -0.00009
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00212 -0.05920 0.00520 -0.01930 -0.00030 -0.00073 0.02028 -0.00304 0.00661 -0.00062
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00371 -0.00359 -0.07940 -0.00138 -0.00020 0.00127 0.00248 0.02720 0.00047 0.00007
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02239 0.00160 0.00116 -0.05957 0.00007 0.00839 -0.00055 -0.00040 0.02041 -0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00169 -0.00537 0.00008 -0.00044 -0.07947 0.00058 0.00256 -0.00003 0.00015 0.02722
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02028 0.00643 0.00069 -0.00233 -0.00009 -0.04776 -0.01515 -0.00162 0.00413 0.00020
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 0.02028 -0.00304 0.00661 -0.00062 0.00171 -0.04776 0.00480 -0.01557 0.00011
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00127 0.00248 0.02720 0.00047 0.00007 -0.00299 -0.00349 -0.06405 -0.00111 -0.00016
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00839 -0.00055 -0.00040 0.02041 -0.00002 -0.01841 0.00129 0.00094 -0.04806 0.00005
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 0.00256 -0.00003 0.00015 0.02722 -0.00137 -0.00468 0.00006 -0.00035 -0.06411
max. value= 2.72E-02, min. value= -7.95E-02
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
1.99559 -0.04722 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00224 0.00224 0.00000 0.00224 -0.00000 -0.00177 -0.00177 -0.00000 -0.00177 -0.00000
-0.04722 3.60546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00677 0.00677 0.00000 0.00677 0.00000 0.00760 0.00760 0.00000 0.00760 0.00000
0.00000 0.00000 1.99930 -0.00015 -0.00015 -0.10674 -0.00235 -0.00235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00015 1.99930 -0.00015 -0.00235 -0.10674 -0.00235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00015 -0.00015 1.99930 -0.00235 -0.00235 -0.10674 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.10674 -0.00235 -0.00235 0.00731 0.00026 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00235 -0.10674 -0.00235 0.00026 0.00731 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00235 -0.00235 -0.10674 0.00026 0.00026 0.00731 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00224 0.00677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.43425 -0.17620 -0.02677 -0.17620 -0.00000 0.01351 -0.00471 0.00170 -0.00471 -0.00000
0.00224 0.00677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17620 1.43425 0.01338 -0.17620 -0.02318 -0.00471 0.01351 -0.00085 -0.00471 0.00148
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02677 0.01338 1.06817 0.01338 0.00000 0.00094 -0.00047 -0.06331 -0.00047 0.00000
0.00224 0.00677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17620 -0.17620 0.01338 1.43425 0.02318 -0.00471 -0.00471 -0.00085 0.01351 -0.00148
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.02318 0.00000 0.02318 1.06817 0.00000 0.00082 0.00000 -0.00082 -0.06331
-0.00177 0.00760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01351 -0.00471 0.00094 -0.00471 0.00000 0.00019 -0.00006 -0.00006 -0.00006 0.00000
-0.00177 0.00760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00471 0.01351 -0.00047 -0.00471 0.00082 -0.00006 0.00019 0.00003 -0.00006 -0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00170 -0.00085 -0.06331 -0.00085 0.00000 -0.00006 0.00003 0.00376 0.00003 0.00000
-0.00177 0.00760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00471 -0.00471 -0.00047 0.01351 -0.00082 -0.00006 -0.00006 0.00003 0.00019 0.00005
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00148 0.00000 -0.00148 -0.06331 0.00000 -0.00005 0.00000 0.00005 0.00376
max. value= 3.61E+00, min. value= -1.76E-01
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30778 -0.00000 -0.30778 -0.02613 0.00000 0.00597 0.00000 -0.00597 0.00192
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30778 -0.00000 0.02263 0.30778 0.01306 -0.00597 0.00000 -0.00166 0.00597 -0.00096
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02263 0.00000 0.02263 0.00050 -0.00000 0.00050 -0.00000 -0.00050 -0.00004
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.30778 -0.30778 -0.02263 -0.00000 0.01306 0.00597 -0.00597 0.00166 0.00000 -0.00096
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02613 -0.01306 -0.00050 -0.01306 0.00000 -0.00058 0.00029 0.00004 0.00029 0.00000
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00597 0.00000 -0.00597 0.00058 0.00000 0.00011 -0.00000 -0.00011 -0.00004
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00597 -0.00000 -0.00050 0.00597 -0.00029 -0.00011 0.00000 0.00003 0.00011 0.00002
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00166 0.00000 -0.00166 -0.00004 0.00000 -0.00003 -0.00000 0.00003 0.00000
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00597 -0.00597 0.00050 -0.00000 -0.00029 0.00011 -0.00011 -0.00003 -0.00000 0.00002
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00192 0.00096 0.00004 0.00096 -0.00000 0.00004 -0.00002 -0.00000 -0.00002 -0.00000
max. value= 3.08E-01, min. value= -3.08E-01
Atom # 1 - Component magn (x)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00136 -0.00138 -0.00006 -0.00136 0.00010 -0.00004 -0.00004 0.00000 -0.00004 -0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00172 -0.00173 -0.00007 -0.00172 0.00011 0.00028 0.00028 0.00001 0.00028 -0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41488 0.10322 0.02797 0.09930 -0.00758 0.00055 0.00131 -0.00081 0.00092 0.00028
-0.00138 -0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.41911 0.00416 0.10322 -0.00720 0.00062 0.00050 -0.00028 0.00062 0.00048
-0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02797 0.00416 0.61363 -0.00742 -0.00061 0.00121 -0.00044 -0.03642 -0.00142 -0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09930 0.10322 -0.00742 0.41488 -0.02801 0.00092 0.00131 0.00016 0.00055 0.00085
0.00010 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00758 -0.00720 -0.00061 -0.02801 0.61434 0.00094 0.00075 -0.00000 -0.00058 -0.03641
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00062 0.00121 0.00092 0.00094 -0.00003 0.00002 -0.00006 0.00002 -0.00005
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00131 0.00050 -0.00044 0.00131 0.00075 0.00002 -0.00003 0.00003 0.00002 -0.00005
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 -0.00028 -0.03642 0.00016 -0.00000 -0.00006 0.00003 0.00216 0.00007 0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 0.00062 -0.00142 0.00055 -0.00058 0.00002 0.00002 0.00007 -0.00003 0.00003
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00048 -0.00000 0.00085 -0.03641 -0.00005 -0.00005 0.00000 0.00003 0.00216
max. value= 6.14E-01, min. value= -3.64E-02
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00000 -0.00014 -0.00006 -0.00008 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 0.00008 -0.00000 -0.00018 -0.00008 -0.00011 -0.00001 0.00000 0.00003 0.00001 0.00002
0.00000 0.00000 0.00000 -0.00340 -0.00000 -0.00011 -0.03987 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00340 -0.00000 0.00000 0.03987 0.00011 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00007 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00011 -0.03987 0.00007 0.00000 0.00507 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.03987 -0.00011 -0.00007 -0.00507 -0.00000 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00005 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.16908 0.01418 0.19428 0.03166 0.00004 -0.00307 -0.00046 0.00251 -0.00174
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16908 0.00000 0.01299 -0.16908 0.00750 0.00305 -0.00000 -0.00245 -0.00305 -0.00142
0.00014 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01418 -0.01299 0.00000 -0.03451 -0.00230 -0.00013 0.00160 -0.00003 -0.00043 0.00012
0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19428 0.16908 0.03451 0.00000 -0.00355 -0.00251 0.00307 -0.00173 -0.00004 0.00047
0.00008 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03166 -0.00750 0.00230 0.00355 -0.00000 -0.00042 0.00092 -0.00008 0.00010 0.00003
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00305 0.00013 0.00251 0.00042 0.00000 -0.00005 0.00000 0.00005 -0.00002
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00307 0.00000 -0.00160 -0.00307 -0.00092 0.00005 -0.00000 0.00008 -0.00005 0.00004
-0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00245 0.00003 0.00173 0.00008 -0.00000 -0.00008 -0.00000 0.00002 -0.00000
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 0.00305 0.00043 0.00004 -0.00010 -0.00005 0.00005 -0.00002 -0.00000 0.00001
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00174 0.00142 -0.00012 -0.00047 -0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00000
max. value= 1.69E-01, min. value= -1.94E-01
Atom # 1 - Component magn (y)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00136 -0.00136 -0.00006 -0.00138 -0.00010 -0.00004 -0.00004 0.00000 -0.00004 0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00172 -0.00172 -0.00007 -0.00173 -0.00011 0.00028 0.00028 0.00001 0.00028 0.00002
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41488 0.09930 0.02797 0.10322 0.00758 0.00055 0.00092 -0.00081 0.00131 -0.00028
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09930 0.41488 -0.00742 0.10322 0.02801 0.00092 0.00055 0.00016 0.00131 -0.00085
-0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02797 -0.00742 0.61363 0.00416 0.00061 0.00121 -0.00142 -0.03642 -0.00044 0.00000
-0.00138 -0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.10322 0.00416 0.41911 0.00720 0.00062 0.00062 -0.00028 0.00050 -0.00048
-0.00010 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00758 0.02801 0.00061 0.00720 0.61434 -0.00094 0.00058 0.00000 -0.00075 -0.03641
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00092 0.00121 0.00062 -0.00094 -0.00003 0.00002 -0.00006 0.00002 0.00005
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 0.00055 -0.00142 0.00062 0.00058 0.00002 -0.00003 0.00007 0.00002 -0.00003
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 0.00016 -0.03642 -0.00028 0.00000 -0.00006 0.00007 0.00216 0.00003 -0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00131 0.00131 -0.00044 0.00050 -0.00075 0.00002 0.00002 0.00003 -0.00003 0.00005
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00085 0.00000 -0.00048 -0.03641 0.00005 -0.00003 -0.00000 0.00005 0.00216
max. value= 6.14E-01, min. value= -3.64E-02
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 0.00006 0.00014 0.00000 -0.00008 -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 -0.00008 0.00008 0.00018 0.00000 -0.00011 0.00001 -0.00001 -0.00003 -0.00000 0.00002
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00007 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00340 -0.00004 -0.00011 -0.03987 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00340 -0.00000 0.00004 0.03987 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00004 -0.00004 -0.00000 -0.00005 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00007 0.00011 -0.03987 0.00005 0.00000 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00007 0.03987 -0.00011 -0.00005 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.19428 -0.01418 0.16908 0.03166 -0.00004 -0.00251 0.00046 0.00307 -0.00174
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.19428 -0.00000 -0.03451 -0.16908 -0.00355 0.00251 0.00004 0.00173 -0.00307 0.00047
-0.00014 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01418 0.03451 -0.00000 0.01299 -0.00230 0.00013 0.00043 0.00003 -0.00160 0.00012
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16908 0.16908 -0.01299 -0.00000 0.00750 -0.00305 0.00305 0.00245 0.00000 -0.00142
0.00008 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03166 0.00355 0.00230 -0.00750 0.00000 -0.00042 0.00010 -0.00008 0.00092 -0.00003
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00251 -0.00013 0.00305 0.00042 -0.00000 -0.00005 -0.00000 0.00005 -0.00002
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00251 -0.00004 -0.00043 -0.00305 -0.00010 0.00005 0.00000 0.00002 -0.00005 0.00001
0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 -0.00173 -0.00003 -0.00245 0.00008 0.00000 -0.00002 0.00000 0.00008 -0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00307 0.00307 0.00160 -0.00000 -0.00092 -0.00005 0.00005 -0.00008 0.00000 0.00004
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00174 -0.00047 -0.00012 0.00142 0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00000
max. value= 1.94E-01, min. value= -1.69E-01
Atom # 1 - Component magn (z)
=== REAL PART:
0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00138 -0.00136 0.00011 -0.00136 -0.00000 -0.00004 -0.00004 -0.00000 -0.00004 0.00000
0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00173 -0.00172 0.00013 -0.00172 -0.00000 0.00028 0.00028 -0.00002 0.00028 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00138 -0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41911 0.10322 -0.00831 0.10322 0.00000 0.00050 0.00062 0.00055 0.00062 -0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.41488 -0.02055 0.09930 0.02043 0.00131 0.00055 0.00065 0.00092 -0.00056
0.00011 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00831 -0.02055 0.61470 -0.02055 0.00000 0.00087 0.00021 -0.03641 0.00021 0.00000
-0.00136 -0.00172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.10322 0.09930 -0.02055 0.41488 -0.02043 0.00131 0.00092 0.00065 0.00055 0.00056
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02043 0.00000 -0.02043 0.61328 -0.00000 0.00152 0.00000 -0.00152 -0.03642
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00131 0.00087 0.00131 -0.00000 -0.00003 0.00002 -0.00005 0.00002 -0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00062 0.00055 0.00021 0.00092 0.00152 0.00002 -0.00003 -0.00002 0.00002 -0.00008
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00065 -0.03641 0.00065 0.00000 -0.00005 -0.00002 0.00216 -0.00002 0.00000
-0.00004 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00062 0.00092 0.00021 0.00055 -0.00152 0.00002 0.00002 -0.00002 -0.00003 0.00008
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00056 0.00000 0.00056 -0.03642 -0.00000 -0.00008 0.00000 0.00008 0.00216
max. value= 6.15E-01, min. value= -3.64E-02
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 0.00000 0.00006 0.00016 -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 -0.00008 0.00000 0.00008 0.00021 0.00000 0.00001 -0.00000 -0.00001 -0.00004
0.00000 0.00000 -0.00000 0.00000 0.00340 0.00011 0.00004 0.03987 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00007 -0.00000 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00340 -0.00000 0.00000 -0.03987 -0.00004 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00011 -0.00007 0.03987 -0.00000 -0.00005 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00004 0.00000 0.00004 0.00005 0.00000 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.03987 0.00007 0.00011 0.00507 0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16908 -0.00000 0.16908 -0.01500 -0.00000 -0.00305 -0.00000 0.00305 0.00283
0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16908 0.00000 -0.02033 -0.19428 -0.02811 0.00307 -0.00004 0.00127 -0.00251 0.00127
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02033 0.00000 -0.02033 -0.00230 -0.00000 0.00030 0.00000 -0.00030 0.00006
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16908 0.19428 0.02033 -0.00000 -0.02811 -0.00307 0.00251 -0.00127 0.00004 0.00127
-0.00016 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01500 0.02811 0.00230 0.02811 0.00000 -0.00185 0.00032 -0.00013 0.00032 -0.00000
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00307 0.00000 0.00307 0.00185 0.00000 -0.00005 0.00000 0.00005 -0.00009
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00305 0.00004 -0.00030 -0.00251 -0.00032 0.00005 -0.00000 0.00002 -0.00005 0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00127 -0.00000 0.00127 0.00013 -0.00000 -0.00002 -0.00000 0.00002 -0.00000
-0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00305 0.00251 0.00030 -0.00004 -0.00032 -0.00005 0.00005 -0.00002 0.00000 0.00001
0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00283 -0.00127 -0.00006 -0.00127 0.00000 0.00009 -0.00001 0.00000 -0.00001 0.00000
max. value= 1.94E-01, min. value= -1.69E-01
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Component dens (n)
=== REAL PART:
1.43425 -0.17620 -0.02677 -0.17620 -0.00000 0.01351 -0.00471 0.00170 -0.00471 -0.00000
-0.17620 1.43425 0.01338 -0.17620 -0.02318 -0.00471 0.01351 -0.00085 -0.00471 0.00148
-0.02677 0.01338 1.06817 0.01338 0.00000 0.00094 -0.00047 -0.06331 -0.00047 0.00000
-0.17620 -0.17620 0.01338 1.43425 0.02318 -0.00471 -0.00471 -0.00085 0.01351 -0.00148
-0.00000 -0.02318 0.00000 0.02318 1.06817 0.00000 0.00082 0.00000 -0.00082 -0.06331
0.01351 -0.00471 0.00094 -0.00471 0.00000 0.00019 -0.00006 -0.00006 -0.00006 0.00000
-0.00471 0.01351 -0.00047 -0.00471 0.00082 -0.00006 0.00019 0.00003 -0.00006 -0.00005
0.00170 -0.00085 -0.06331 -0.00085 0.00000 -0.00006 0.00003 0.00376 0.00003 0.00000
-0.00471 -0.00471 -0.00047 0.01351 -0.00082 -0.00006 -0.00006 0.00003 0.00019 0.00005
-0.00000 0.00148 0.00000 -0.00148 -0.06331 0.00000 -0.00005 0.00000 0.00005 0.00376
=== IMAGINARY PART:
0.00000 0.30778 -0.00000 -0.30778 -0.02613 0.00000 0.00597 0.00000 -0.00597 0.00192
-0.30778 -0.00000 0.02263 0.30778 0.01306 -0.00597 0.00000 -0.00166 0.00597 -0.00096
0.00000 -0.02263 0.00000 0.02263 0.00050 -0.00000 0.00050 -0.00000 -0.00050 -0.00004
0.30778 -0.30778 -0.02263 -0.00000 0.01306 0.00597 -0.00597 0.00166 0.00000 -0.00096
0.02613 -0.01306 -0.00050 -0.01306 0.00000 -0.00058 0.00029 0.00004 0.00029 0.00000
-0.00000 0.00597 0.00000 -0.00597 0.00058 0.00000 0.00011 -0.00000 -0.00011 -0.00004
-0.00597 -0.00000 -0.00050 0.00597 -0.00029 -0.00011 0.00000 0.00003 0.00011 0.00002
-0.00000 0.00166 0.00000 -0.00166 -0.00004 0.00000 -0.00003 -0.00000 0.00003 0.00000
0.00597 -0.00597 0.00050 -0.00000 -0.00029 0.00011 -0.00011 -0.00003 -0.00000 0.00002
-0.00192 0.00096 0.00004 0.00096 -0.00000 0.00004 -0.00002 -0.00000 -0.00002 -0.00000
Atom # 1 - L=2 ONLY - Component magn (x)
=== REAL PART:
0.41488 0.10322 0.02797 0.09930 -0.00758 0.00055 0.00131 -0.00081 0.00092 0.00028
0.10322 0.41911 0.00416 0.10322 -0.00720 0.00062 0.00050 -0.00028 0.00062 0.00048
0.02797 0.00416 0.61363 -0.00742 -0.00061 0.00121 -0.00044 -0.03642 -0.00142 -0.00000
0.09930 0.10322 -0.00742 0.41488 -0.02801 0.00092 0.00131 0.00016 0.00055 0.00085
-0.00758 -0.00720 -0.00061 -0.02801 0.61434 0.00094 0.00075 -0.00000 -0.00058 -0.03641
0.00055 0.00062 0.00121 0.00092 0.00094 -0.00003 0.00002 -0.00006 0.00002 -0.00005
0.00131 0.00050 -0.00044 0.00131 0.00075 0.00002 -0.00003 0.00003 0.00002 -0.00005
-0.00081 -0.00028 -0.03642 0.00016 -0.00000 -0.00006 0.00003 0.00216 0.00007 0.00000
0.00092 0.00062 -0.00142 0.00055 -0.00058 0.00002 0.00002 0.00007 -0.00003 0.00003
0.00028 0.00048 -0.00000 0.00085 -0.03641 -0.00005 -0.00005 0.00000 0.00003 0.00216
=== IMAGINARY PART:
-0.00000 -0.16908 0.01418 0.19428 0.03166 0.00004 -0.00307 -0.00046 0.00251 -0.00174
0.16908 0.00000 0.01299 -0.16908 0.00750 0.00305 -0.00000 -0.00245 -0.00305 -0.00142
-0.01418 -0.01299 0.00000 -0.03451 -0.00230 -0.00013 0.00160 -0.00003 -0.00043 0.00012
-0.19428 0.16908 0.03451 0.00000 -0.00355 -0.00251 0.00307 -0.00173 -0.00004 0.00047
-0.03166 -0.00750 0.00230 0.00355 -0.00000 -0.00042 0.00092 -0.00008 0.00010 0.00003
-0.00004 -0.00305 0.00013 0.00251 0.00042 0.00000 -0.00005 0.00000 0.00005 -0.00002
0.00307 0.00000 -0.00160 -0.00307 -0.00092 0.00005 -0.00000 0.00008 -0.00005 0.00004
0.00046 0.00245 0.00003 0.00173 0.00008 -0.00000 -0.00008 -0.00000 0.00002 -0.00000
-0.00251 0.00305 0.00043 0.00004 -0.00010 -0.00005 0.00005 -0.00002 -0.00000 0.00001
0.00174 0.00142 -0.00012 -0.00047 -0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00000
Atom # 1 - L=2 ONLY - Component magn (y)
=== REAL PART:
0.41488 0.09930 0.02797 0.10322 0.00758 0.00055 0.00092 -0.00081 0.00131 -0.00028
0.09930 0.41488 -0.00742 0.10322 0.02801 0.00092 0.00055 0.00016 0.00131 -0.00085
0.02797 -0.00742 0.61363 0.00416 0.00061 0.00121 -0.00142 -0.03642 -0.00044 0.00000
0.10322 0.10322 0.00416 0.41911 0.00720 0.00062 0.00062 -0.00028 0.00050 -0.00048
0.00758 0.02801 0.00061 0.00720 0.61434 -0.00094 0.00058 0.00000 -0.00075 -0.03641
0.00055 0.00092 0.00121 0.00062 -0.00094 -0.00003 0.00002 -0.00006 0.00002 0.00005
0.00092 0.00055 -0.00142 0.00062 0.00058 0.00002 -0.00003 0.00007 0.00002 -0.00003
-0.00081 0.00016 -0.03642 -0.00028 0.00000 -0.00006 0.00007 0.00216 0.00003 -0.00000
0.00131 0.00131 -0.00044 0.00050 -0.00075 0.00002 0.00002 0.00003 -0.00003 0.00005
-0.00028 -0.00085 0.00000 -0.00048 -0.03641 0.00005 -0.00003 -0.00000 0.00005 0.00216
=== IMAGINARY PART:
0.00000 -0.19428 -0.01418 0.16908 0.03166 -0.00004 -0.00251 0.00046 0.00307 -0.00174
0.19428 -0.00000 -0.03451 -0.16908 -0.00355 0.00251 0.00004 0.00173 -0.00307 0.00047
0.01418 0.03451 -0.00000 0.01299 -0.00230 0.00013 0.00043 0.00003 -0.00160 0.00012
-0.16908 0.16908 -0.01299 -0.00000 0.00750 -0.00305 0.00305 0.00245 0.00000 -0.00142
-0.03166 0.00355 0.00230 -0.00750 0.00000 -0.00042 0.00010 -0.00008 0.00092 -0.00003
0.00004 -0.00251 -0.00013 0.00305 0.00042 -0.00000 -0.00005 -0.00000 0.00005 -0.00002
0.00251 -0.00004 -0.00043 -0.00305 -0.00010 0.00005 0.00000 0.00002 -0.00005 0.00001
-0.00046 -0.00173 -0.00003 -0.00245 0.00008 0.00000 -0.00002 0.00000 0.00008 -0.00000
-0.00307 0.00307 0.00160 -0.00000 -0.00092 -0.00005 0.00005 -0.00008 0.00000 0.00004
0.00174 -0.00047 -0.00012 0.00142 0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00000
Atom # 1 - L=2 ONLY - Component magn (z)
=== REAL PART:
0.41911 0.10322 -0.00831 0.10322 0.00000 0.00050 0.00062 0.00055 0.00062 -0.00000
0.10322 0.41488 -0.02055 0.09930 0.02043 0.00131 0.00055 0.00065 0.00092 -0.00056
-0.00831 -0.02055 0.61470 -0.02055 0.00000 0.00087 0.00021 -0.03641 0.00021 0.00000
0.10322 0.09930 -0.02055 0.41488 -0.02043 0.00131 0.00092 0.00065 0.00055 0.00056
0.00000 0.02043 0.00000 -0.02043 0.61328 -0.00000 0.00152 0.00000 -0.00152 -0.03642
0.00050 0.00131 0.00087 0.00131 -0.00000 -0.00003 0.00002 -0.00005 0.00002 -0.00000
0.00062 0.00055 0.00021 0.00092 0.00152 0.00002 -0.00003 -0.00002 0.00002 -0.00008
0.00055 0.00065 -0.03641 0.00065 0.00000 -0.00005 -0.00002 0.00216 -0.00002 0.00000
0.00062 0.00092 0.00021 0.00055 -0.00152 0.00002 0.00002 -0.00002 -0.00003 0.00008
-0.00000 -0.00056 0.00000 0.00056 -0.03642 -0.00000 -0.00008 0.00000 0.00008 0.00216
=== IMAGINARY PART:
0.00000 -0.16908 -0.00000 0.16908 -0.01500 -0.00000 -0.00305 -0.00000 0.00305 0.00283
0.16908 0.00000 -0.02033 -0.19428 -0.02811 0.00307 -0.00004 0.00127 -0.00251 0.00127
0.00000 0.02033 0.00000 -0.02033 -0.00230 -0.00000 0.00030 0.00000 -0.00030 0.00006
-0.16908 0.19428 0.02033 -0.00000 -0.02811 -0.00307 0.00251 -0.00127 0.00004 0.00127
0.01500 0.02811 0.00230 0.02811 0.00000 -0.00185 0.00032 -0.00013 0.00032 -0.00000
0.00000 -0.00307 0.00000 0.00307 0.00185 0.00000 -0.00005 0.00000 0.00005 -0.00009
0.00305 0.00004 -0.00030 -0.00251 -0.00032 0.00005 -0.00000 0.00002 -0.00005 0.00001
0.00000 -0.00127 -0.00000 0.00127 0.00013 -0.00000 -0.00002 -0.00000 0.00002 -0.00000
-0.00305 0.00251 0.00030 -0.00004 -0.00032 -0.00005 0.00005 -0.00002 0.00000 0.00001
-0.00283 -0.00127 -0.00006 -0.00127 0.00000 0.00009 -0.00001 0.00000 -0.00001 0.00000
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
=> On atom 1, for lpawu, local Mag. x is 0.21532018E+01
local Mag. y is 0.21532018E+01
local Mag. z is 0.21532018E+01
norm of Mag. is 0.37294548E+01
(along mag axis) occ. for majority spin is = 4.63369
(along mag axis) occ. for minority spin is = 0.90423
== Occupation matrix for correlated orbitals:
Occupation matrix for component up-up
( 0.78493, 0.00000) ( -0.02999, 0.05821) ( -0.01557, -0.00000) ( -0.02999, -0.05821) ( -0.00000, -0.01860) (
( -0.02999, -0.05821) ( 0.78312, 0.00000) ( -0.00298, 0.00117) ( -0.03164, 0.04733) ( -0.00169, -0.00635) (
( -0.01557, 0.00000) ( -0.00298, -0.00117) ( 0.74750, 0.00000) ( -0.00298, 0.00117) ( 0.00000, -0.00078) (
( -0.02999, 0.05821) ( -0.03164, -0.04733) ( -0.00298, -0.00117) ( 0.78312, -0.00000) ( 0.00169, -0.00635) (
( -0.00000, 0.01860) ( -0.00169, 0.00635) ( 0.00000, 0.00078) ( 0.00169, 0.00635) ( 0.74690, 0.00000) (
Occupation matrix for component dwn-dwn
( 0.42842, -0.00000) ( -0.11732, 0.20042) ( -0.00804, 0.00000) ( -0.11732, -0.20042) ( -0.00000, -0.00440) (
( -0.11732, -0.20042) ( 0.43023, -0.00000) ( 0.01478, 0.01875) ( -0.11566, 0.21130) ( -0.01875, 0.01785) (
( -0.00804, -0.00000) ( 0.01478, -0.01875) ( 0.20144, -0.00000) ( 0.01478, 0.01875) ( -0.00000, 0.00124) (
( -0.11732, 0.20042) ( -0.11566, -0.21130) ( 0.01478, -0.01875) ( 0.43023, 0.00000) ( 0.01875, 0.01785) (
( -0.00000, 0.00440) ( -0.01875, -0.01785) ( -0.00000, -0.00124) ( 0.01875, -0.01785) ( 0.20204, -0.00000) (
Occupation matrix for component up-dwn
( 0.17644, -0.17644) ( -0.03832, -0.11311) ( 0.00574, -0.00574) ( 0.11311, 0.03832) ( 0.01024, 0.01024) (
( 0.12565, 0.02909) ( 0.17826, -0.17644) ( -0.01299, 0.00910) ( -0.02744, -0.11477) ( -0.00482, -0.00840) (
( 0.01791, -0.01791) ( 0.01676, -0.00320) ( 0.27258, -0.27258) ( 0.00320, -0.01676) ( -0.00127, -0.00127) (
( -0.02909, -0.12565) ( 0.11477, 0.02744) ( -0.00910, 0.01299) ( 0.17644, -0.17826) ( -0.00840, -0.00482) (
( -0.01708, -0.01708) ( -0.00170, -0.01550) ( 0.00075, 0.00075) ( -0.01550, -0.00170) ( 0.27288, -0.27288) (
Occupation matrix for component dwn-up
( 0.17644, 0.17644) ( 0.12565, -0.02909) ( 0.01791, 0.01791) ( -0.02909, 0.12565) ( -0.01708, 0.01708) (
( -0.03832, 0.11311) ( 0.17826, 0.17644) ( 0.01676, 0.00320) ( 0.11477, -0.02744) ( -0.00170, 0.01550) (
( 0.00574, 0.00574) ( -0.01299, -0.00910) ( 0.27258, 0.27258) ( -0.00910, -0.01299) ( 0.00075, -0.00075) (
( 0.11311, -0.03832) ( -0.02744, 0.11477) ( 0.00320, 0.01676) ( 0.17644, 0.17826) ( -0.01550, 0.00170) (
( 0.01024, -0.01024) ( -0.00482, 0.00840) ( -0.00127, 0.00127) ( -0.00840, 0.00482) ( 0.27288, 0.27288) (
== Occupation matrix in the complex harmonics basis for component up-up
( 0.78451, 0.00000) ( 0.01813, 0.01813) ( 0.00000, -0.01045) ( -0.04177, 0.04177) ( -0.01901, -0.00000) (
( 0.01813, -0.01813) ( 0.73578, -0.00000) ( -0.00293, -0.00293) ( 0.00000, 0.03164) ( -0.01009, 0.01009) (
( 0.00000, 0.01045) ( -0.00293, 0.00293) ( 0.74750, 0.00000) ( 0.00128, 0.00128) ( -0.00000, -0.01156) (
( -0.04177, -0.04177) ( 0.00000, -0.03164) ( 0.00128, -0.00128) ( 0.83045, -0.00000) ( 0.04643, 0.04643) (
( -0.01901, 0.00000) ( -0.01009, -0.01009) ( -0.00000, 0.01156) ( 0.04643, -0.04643) ( 0.74732, 0.00000) (
== Occupation matrix in the complex harmonics basis for component dwn-dwn
( 0.31963, -0.00000) ( 0.04200, 0.04200) ( -0.00000, -0.00656) ( -0.17717, 0.17717) ( -0.11319, -0.00000) (
( 0.04200, -0.04200) ( 0.21893, 0.00000) ( -0.00280, -0.00280) ( 0.00000, 0.11566) ( -0.04110, 0.04110) (
( -0.00000, 0.00656) ( -0.00280, 0.00280) ( 0.20144, -0.00000) ( -0.02371, -0.02371) ( 0.00000, -0.00481) (
( -0.17717, -0.17717) ( 0.00000, -0.11566) ( -0.02371, 0.02371) ( 0.64154, 0.00000) ( 0.14057, 0.14057) (
( -0.11319, 0.00000) ( -0.04110, -0.04110) ( 0.00000, 0.00481) ( 0.14057, -0.14057) ( 0.31083, -0.00000) (
== Occupation matrix in the complex harmonics basis for component up-dwn
( 0.21100, -0.21100) ( -0.05383, 0.00000) ( 0.00459, 0.00459) ( 0.00000, -0.11141) ( 0.05164, -0.05164) (
( 0.00000, 0.02427) ( 0.24845, -0.24845) ( -0.01287, 0.00000) ( -0.04276, -0.04276) ( 0.00000, -0.03391) (
( -0.01356, -0.01356) ( 0.00000, -0.02370) ( 0.27258, -0.27258) ( -0.00453, 0.00000) ( 0.01177, 0.01177) (
( 0.13405, -0.00000) ( 0.04457, 0.04457) ( 0.00000, -0.01837) ( 0.10625, -0.10625) ( -0.11724, -0.00000) (
( 0.04480, -0.04480) ( 0.02282, 0.00000) ( -0.00353, -0.00353) ( 0.00000, 0.11481) ( 0.23832, -0.23832) (
== Occupation matrix in the complex harmonics basis for component dwn-up
( 0.21100, 0.21100) ( 0.00000, -0.02427) ( -0.01356, 0.01356) ( 0.13405, 0.00000) ( 0.04480, 0.04480) (
( -0.05383, -0.00000) ( 0.24845, 0.24845) ( 0.00000, 0.02370) ( 0.04457, -0.04457) ( 0.02282, -0.00000) (
( 0.00459, -0.00459) ( -0.01287, 0.00000) ( 0.27258, 0.27258) ( 0.00000, 0.01837) ( -0.00353, 0.00353) (
( -0.00000, 0.11141) ( -0.04276, 0.04276) ( -0.00453, 0.00000) ( 0.10625, 0.10625) ( -0.00000, -0.11481) (
( 0.05164, 0.05164) ( 0.00000, 0.03391) ( 0.01177, -0.01177) ( -0.11724, 0.00000) ( 0.23832, 0.23832) (
== Occupation matrix in the J (= L-1/2, L+1/2) and M_J basis
( 0.714, 0.000) ( -0.077, -0.077) ( 0.000, 0.105) ( -0.083, 0.083) ( -0.170, 0.170) ( -0.194, 0.000) ( 0.056, 0.056) ( -0.000, 0.111) ( 0.022, -0.022) ( 0.027, -0.000) (
( -0.077, 0.077) ( 0.535, -0.000) ( -0.096, -0.096) ( -0.000, 0.027) ( -0.000, -0.015) ( -0.179, 0.179) ( -0.259, 0.000) ( 0.147, 0.147) ( -0.000, -0.001) ( 0.006, -0.006) (
( 0.000, -0.105) ( -0.096, 0.096) ( 0.688, 0.000) ( 0.054, 0.054) ( -0.129, -0.129) ( -0.000, -0.031) ( -0.168, 0.168) ( -0.053, 0.000) ( 0.118, 0.118) ( -0.000, -0.082) (
( -0.083, -0.083) ( 0.000, -0.027) ( 0.054, -0.054) ( 0.509, -0.000) ( -0.161, 0.000) ( -0.022, -0.022) ( 0.000, 0.038) ( 0.057, -0.057) ( -0.278, 0.000) ( 0.192, 0.192) (
( -0.170, -0.170) ( -0.000, 0.015) ( -0.129, 0.129) ( -0.161, -0.000) ( 0.320, -0.000) ( 0.132, 0.132) ( -0.000, -0.020) ( -0.123, 0.123) ( 0.069, -0.000) ( 0.045, 0.045) (
( -0.194, 0.000) ( -0.179, -0.179) ( -0.000, 0.031) ( -0.022, 0.022) ( 0.132, -0.132) ( 0.289, 0.000) ( 0.145, 0.145) ( 0.000, 0.047) ( 0.013, -0.013) ( 0.012, -0.000) (
( 0.056, -0.056) ( -0.259, 0.000) ( -0.168, -0.168) ( 0.000, -0.038) ( 0.000, 0.020) ( 0.145, -0.145) ( 0.403, -0.000) ( 0.133, 0.133) ( 0.000, 0.019) ( -0.009, 0.009) (
( 0.000, -0.111) ( 0.147, -0.147) ( -0.053, 0.000) ( 0.057, 0.057) ( -0.123, -0.123) ( -0.000, -0.047) ( 0.133, -0.133) ( 0.701, 0.000) ( 0.105, 0.105) ( -0.000, -0.082) (
( 0.022, 0.022) ( 0.000, 0.001) ( 0.118, -0.118) ( -0.278, 0.000) ( 0.069, -0.000) ( 0.013, 0.013) ( 0.000, -0.019) ( 0.105, -0.105) ( 0.633, -0.000) ( 0.148, 0.148) (
( 0.027, -0.000) ( 0.006, 0.006) ( 0.000, 0.082) ( 0.192, -0.192) ( 0.045, -0.045) ( 0.012, 0.000) ( -0.009, -0.009) ( -0.000, 0.082) ( 0.148, -0.148) ( 0.747, 0.000) (
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.322E-16; max= 14.936E-15
0.0000 0.0000 0.0000 1 1.49364E-14 kpt; spin; max resid(k); each band:
4.99E-17 1.40E-17 1.68E-17 1.72E-17 1.73E-17 1.70E-17 6.51E-20 6.66E-20
5.08E-18 3.96E-18 3.92E-16 3.02E-16 2.19E-16 7.27E-16 1.07E-14 3.99E-16
1.49E-14 1.84E-16 8.75E-16 7.40E-16 2.10E-19 1.49E-19 4.09E-19 1.94E-19
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 9.7162E-30; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
prteigrs : about to open file t78o_DS8_EIG
Fermi (or HOMO) energy (hartree) = 0.34489 Average Vxc (hartree)= -0.52213
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.81776 -2.81775 -1.61727 -1.61727 -1.56396 -1.56396 -1.55190 -1.55190
0.02272 0.02274 0.13733 0.17329 0.17343 0.19933 0.20152 0.29039
0.41880 0.42780 0.50056 0.50530 1.20854 1.20854 1.20855 1.20855
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
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.8086E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.7152E+00 at reduced coord. 0.0000 0.0000 0.9583
) Minimum= 3.0212E-02 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.0212E-02 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 1.6000E+01
x component of magnetization [el/Bohr^3]
) Maximum= 3.9510E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8160E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4331E-04 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 3.4331E-04 at reduced coord. 0.5000 0.2500 0.7500
Integrated= 2.3043E+00
y component of magnetization [el/Bohr^3]
) Maximum= 3.9510E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8160E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4331E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 3.4331E-04 at reduced coord. 0.2500 0.5000 0.7500
Integrated= 2.3043E+00
z component of magnetization [el/Bohr^3]
) Maximum= 3.9510E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 3.8160E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 3.4331E-04 at reduced coord. 0.7500 0.2500 0.5000
)Next minimum= 3.4331E-04 at reduced coord. 0.2500 0.7500 0.5000
Integrated= 2.3043E+00
Magnetization (absolute value) [el/Bohr^3]
) Maximum= 6.8433E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.6094E-01 at reduced coord. 0.9583 0.9583 0.9583
) Minimum= 5.9580E-04 at reduced coord. 0.7500 0.5000 0.2500
)Next minimum= 5.9580E-04 at reduced coord. 0.5000 0.7500 0.2500
Integrated= 3.9916E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 4.8843E-01 at reduced coord. 0.6250 0.6250 0.6250
)Next maximum= 4.8843E-01 at reduced coord. 0.3750 0.3750 0.3750
) Minimum= 1.9721E-02 at reduced coord. 0.5000 0.7500 0.2500
)Next minimum= 1.9721E-02 at reduced coord. 0.7500 0.2500 0.5000
--- !EnergyTerms
iteration_state : {dtset: 8, }
comment : Components of total free energy in Hartree
kinetic : 8.37307115472692E+00
hartree : 2.40436042942660E+01
xc : -1.16192429437474E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
local_psp : -6.94132648545240E+01
spherical_terms : 3.72328776903211E+00
internal : -1.24791491131222E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy : -1.24791491131222E+02
total_energy_eV : -3.39574916763348E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 8, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.38810282174074E+01
Ewald energy : -8.59449965935601E+01
psp_core : 6.04605004258408E+00
xc_dc : -2.03983805016019E+01
spherical_terms : -1.06131358635312E+01
internal : -1.24791491133516E+02
'-kT*entropy' : -7.65367990412288E-18
total_energy_dc : -1.24791491133516E+02
total_energy_dc_eV : -3.39574916769590E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.11527742E-04 sigma(3 2)= -8.34761105E-04
sigma(2 2)= -2.11527742E-04 sigma(3 1)= -8.34761105E-04
sigma(3 3)= -2.11527742E-04 sigma(2 1)= -8.34761105E-04
-Cartesian components of stress tensor (GPa) [Pressure= 6.2234E+00 GPa]
- sigma(1 1)= -6.22335998E+00 sigma(3 2)= -2.45595155E+01
- sigma(2 2)= -6.22335998E+00 sigma(3 1)= -2.45595155E+01
- sigma(3 3)= -6.22335998E+00 sigma(2 1)= -2.45595155E+01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
amu 5.58470000E+01
chksymbreak 0
ecut 1.40000000E+01 Hartree
etotal1 -1.2492931828E+02
etotal2 -1.2492931828E+02
etotal3 -1.2479149113E+02
etotal4 -1.2479149113E+02
etotal5 -1.2479999265E+02
etotal6 -1.2479999265E+02
etotal7 -1.2479149113E+02
etotal8 -1.2479149113E+02
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
istwfk 1
ixc 7
jdtset 1 2 3 4 5 6 7 8
jpawu 3.67493254E-02 Hartree
kptopt 3
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 4.69385769E+00
lpawu 2
P mkmem 1
natom 1
nband 24
ndtset 8
ngfft 16 16 16
ngfftdg 24 24 24
nkpt 1
nline 12
nspden 4
nspinor 2
nstep1 21
nstep2 21
nstep3 31
nstep4 31
nstep5 33
nstep6 33
nstep7 31
nstep8 31
nsym 6
ntypat 1
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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
optdcmagpawu1 1
optdcmagpawu2 1
optdcmagpawu3 1
optdcmagpawu4 1
optdcmagpawu5 3
optdcmagpawu6 3
optdcmagpawu7 3
optdcmagpawu8 3
pawcpxocc 2
pawecutdg 3.00000000E+01 Hartree
pawprtvol -3
pawspnorb 1
prtvol 3
ptgroupma 30
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
spgroup 155
spinat 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00
strten1 -2.2902294598E-04 -2.2902294598E-04 -2.2902294598E-04
-8.9186616944E-04 -8.9186616944E-04 -8.9186616944E-04
strten2 -2.2902296546E-04 -2.2902296546E-04 -2.2902296546E-04
-8.9186617234E-04 -8.9186617234E-04 -8.9186617234E-04
strten3 -2.1152784547E-04 -2.1152784547E-04 -2.1152784547E-04
-8.3476104187E-04 -8.3476104187E-04 -8.3476104187E-04
strten4 -2.1152774198E-04 -2.1152774198E-04 -2.1152774198E-04
-8.3476110487E-04 -8.3476110487E-04 -8.3476110487E-04
strten5 -3.1804421721E-04 -3.1804421721E-04 -3.1804421721E-04
-8.5968104585E-04 -8.5968104585E-04 -8.5968104585E-04
strten6 -3.1804465463E-04 -3.1804465463E-04 -3.1804465463E-04
-8.5968113292E-04 -8.5968113292E-04 -8.5968113292E-04
strten7 -2.1152784547E-04 -2.1152784547E-04 -2.1152784547E-04
-8.3476104187E-04 -8.3476104187E-04 -8.3476104187E-04
strten8 -2.1152774198E-04 -2.1152774198E-04 -2.1152774198E-04
-8.3476110487E-04 -8.3476110487E-04 -8.3476110487E-04
symafm 1 -1 1 -1 1 -1
symrel 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0
tolvrs 1.00000000E-15
tsmear 5.06690467E-03 Hartree
typat 1
upawu 2.20495952E-01 Hartree
usepawu1 1
usepawu2 -1
usepawu3 4
usepawu4 -4
usepawu5 1
usepawu6 -1
usepawu7 4
usepawu8 -4
useylm 1
znucl 26.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
-
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 26.4 wall= 26.5
================================================================================
Calculation completed.
.Delivered 16 WARNINGs and 57 COMMENTs to log file.
+Overall time at end (sec) : cpu= 26.4 wall= 26.5
Reference in New Issue View Git Blame Copy Permalink