mirror of https://github.com/abinit/abinit.git
2086 lines
161 KiB
Plaintext
2086 lines
161 KiB
Plaintext
|
|
.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 19h31 )
|
|
|
|
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t91_MPI4/t91.abi
|
|
- output file -> t91_MPI4.abo
|
|
- root for input files -> t91_MPI4i
|
|
- root for output files -> t91_MPI4o
|
|
|
|
DATASET 1 : the unit cell is not primitive
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1.
|
|
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
|
|
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
|
|
natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 24 n1xccc = 1 ntypat = 2
|
|
occopt = 3 xclevel = 1
|
|
- mband = 34 mffmem = 1 mkmem = 2
|
|
mpw = 277 nfft = 8192 nkpt = 3
|
|
Pmy_natom= 1
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 48 nfftf = 27648
|
|
================================================================================
|
|
P This job should need less than 12.474 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.864 Mbytes ; DEN or POT disk file : 0.424 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 2 : the unit cell is not primitive
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 2.
|
|
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
|
|
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
|
|
natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 24 n1xccc = 1 ntypat = 2
|
|
occopt = 3 xclevel = 1
|
|
- mband = 34 mffmem = 1 mkmem = 2
|
|
mpw = 277 nfft = 8192 nkpt = 3
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 48 nfftf = 27648
|
|
================================================================================
|
|
P This job should need less than 14.020 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.864 Mbytes ; DEN or POT disk file : 0.424 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell 7.9270000000E+00 7.9270000000E+00 7.9270000000E+00 Bohr
|
|
amu 5.86900000E+01 1.59994000E+01
|
|
chkprim 0
|
|
chksymbreak 0
|
|
dmatpuopt 1
|
|
dmftbandf1 0
|
|
dmftbandf2 34
|
|
dmftbandi1 0
|
|
dmftbandi2 9
|
|
dmft_iter1 0
|
|
dmft_iter2 2
|
|
dmft_nwli1 0
|
|
dmft_nwli2 20000
|
|
dmft_nwlo1 0
|
|
dmft_nwlo2 32
|
|
dmft_occnd_imag1 1
|
|
dmft_occnd_imag2 0
|
|
dmft_solv1 5
|
|
dmft_solv2 2
|
|
ecut 8.00000000E+00 Hartree
|
|
- fftalg 512
|
|
getwfk -1
|
|
ixc 7
|
|
jdtset 1 2
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 1.12104709E+01
|
|
lpawu 2 -1
|
|
P mkmem 2
|
|
natom 4
|
|
nband 34
|
|
ndtset 2
|
|
ngfft 16 16 32
|
|
ngfftdg 24 24 48
|
|
nkpt 3
|
|
nline1 4
|
|
nline2 10
|
|
nnsclo1 0
|
|
nnsclo2 5
|
|
nspden 2
|
|
nsppol 2
|
|
nstep1 100
|
|
nstep2 2
|
|
nsym 24
|
|
ntypat 2
|
|
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occopt 3
|
|
optforces1 2
|
|
optforces2 0
|
|
- paral_atom1 1
|
|
- paral_atom2 0
|
|
pawecutdg 2.00000000E+01 Hartree
|
|
pawprtvol -1
|
|
prtvol 4
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
|
|
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
|
|
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
|
|
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
|
|
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
|
|
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
|
|
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
|
|
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
|
|
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
tolvrs 1.00000000E-15
|
|
tsmear 3.67500000E-03 Hartree
|
|
typat 1 1 2 2
|
|
upawu1 0.00000000E+00 0.00000000E+00 Hartree
|
|
upawu2 3.00000000E-01 0.00000000E+00 Hartree
|
|
usedmft1 0
|
|
usedmft2 1
|
|
usepawu1 1
|
|
usepawu2 10
|
|
useylm 1
|
|
wtk 0.25000 0.50000 0.25000
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0973938662E+00 2.0973938662E+00 -9.5376629560E-34
|
|
2.0973938662E+00 2.0973938662E+00 2.0973938662E+00
|
|
4.1947877325E+00 4.1947877325E+00 2.0973938662E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9635000000E+00 3.9635000000E+00 -1.8023570935E-33
|
|
3.9635000000E+00 3.9635000000E+00 3.9635000000E+00
|
|
7.9270000000E+00 7.9270000000E+00 3.9635000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-1.9935406297E-17 1.9935406297E-17 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
znucl 28.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 4, nkpt: 3, mband: 34, nsppol: 2, nspinor: 1, nspden: 2, mpw: 277, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: 20.0, }
|
|
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67500000E-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)= 0.0000000 3.9635000 3.9635000 G(1)= -0.1261511 0.1261511 0.1261511
|
|
R(2)= 3.9635000 0.0000000 3.9635000 G(2)= 0.1261511 -0.1261511 0.1261511
|
|
R(3)= 7.9270000 7.9270000 0.0000000 G(3)= 0.0630756 0.0630756 -0.0630756
|
|
Unit cell volume ucvol= 2.4905575E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24190
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 10.052220 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 48
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.12685
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
|
|
- Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
|
|
- 28.00000 18.00000 20061204 znucl, zion, pspdat
|
|
7 7 2 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
|
|
Spheres core radius: rc_sph= 2.30000000
|
|
3 radial meshes are used:
|
|
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.11804E-04 BB= 0.35000E-01
|
|
- mesh 2: r(i)=step*(i-1), size= 921 , step= 0.25000E-02
|
|
- mesh 3: r(i)=AA*exp(BB*(i-2)), size= 391 , AA= 0.11804E-04 BB= 0.35000E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 3
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
|
|
- Paw atomic data extracted from US-psp (D.Vanderbilt): Oxygen
|
|
- 8.00000 6.00000 20050722 znucl, zion, pspdat
|
|
7 11 2 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 1.21105161
|
|
4 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 509 , AA= 0.30984E-03 BB= 0.16949E-01
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
5.32753584E+03 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 34 bands with npw= 269 for ikpt= 1 by node 0
|
|
P newkpt: treating 34 bands with npw= 268 for ikpt= 2 by node 0
|
|
P newkpt: treating 34 bands with npw= 277 for ikpt= 3 by node 1
|
|
P newkpt: treating 34 bands with npw= 269 for ikpt= 1 by node 3
|
|
P newkpt: treating 34 bands with npw= 268 for ikpt= 2 by node 3
|
|
P newkpt: treating 34 bands with npw= 277 for ikpt= 3 by node 2
|
|
_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -367.87583327268 -3.68E+02 8.25E+00 1.15E+02 0.000
|
|
ETOT 2 -371.26642037795 -3.39E+00 1.06E-02 9.39E+01 0.000
|
|
ETOT 3 -370.90180450274 3.65E-01 3.82E-02 2.29E+01 0.000
|
|
ETOT 4 -370.92198093346 -2.02E-02 3.36E-02 1.45E+01 0.000
|
|
ETOT 5 -370.80635039230 1.16E-01 1.60E-02 2.99E+00 0.000
|
|
ETOT 6 -370.79502034977 1.13E-02 1.56E-03 8.74E-02 0.000
|
|
ETOT 7 -370.79523272525 -2.12E-04 3.28E-05 9.57E-02 0.000
|
|
ETOT 8 -370.79492841079 3.04E-04 4.88E-06 1.17E-03 0.000
|
|
ETOT 9 -370.79493550071 -7.09E-06 9.09E-07 1.39E-03 0.000
|
|
ETOT 10 -370.79492843890 7.06E-06 6.33E-07 2.07E-05 0.000
|
|
ETOT 11 -370.79492845071 -1.18E-08 5.49E-09 1.69E-06 0.000
|
|
ETOT 12 -370.79492844435 6.37E-09 6.80E-10 1.47E-07 0.000
|
|
ETOT 13 -370.79492844403 3.11E-10 6.59E-11 3.96E-08 0.000
|
|
ETOT 14 -370.79492844395 8.49E-11 1.20E-11 8.27E-09 0.000
|
|
ETOT 15 -370.79492844391 3.84E-11 3.16E-12 1.83E-10 0.000
|
|
ETOT 16 -370.79492844391 3.41E-13 1.70E-13 4.96E-11 0.000
|
|
ETOT 17 -370.79492844391 -5.68E-13 6.06E-14 4.14E-13 0.000
|
|
ETOT 18 -370.79492844391 -5.12E-13 4.59E-15 1.54E-13 0.000
|
|
ETOT 19 -370.79492844391 7.39E-13 2.67E-15 3.53E-14 0.000
|
|
ETOT 20 -370.79492844391 -1.14E-13 2.36E-16 4.62E-16 0.000
|
|
|
|
At SCF step 20 nres2 = 4.62E-16 < tolvrs= 1.00E-15 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.53813656E-02 sigma(3 2)= -1.83061497E-04
|
|
sigma(2 2)= 2.53813656E-02 sigma(3 1)= -1.83061497E-04
|
|
sigma(3 3)= 2.53813656E-02 sigma(2 1)= 1.83061497E-04
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9635000, 3.9635000, ]
|
|
- [ 3.9635000, 0.0000000, 3.9635000, ]
|
|
- [ 7.9270000, 7.9270000, 0.0000000, ]
|
|
lattice_lengths: [ 5.60524, 5.60524, 11.21047, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4905575E+02
|
|
convergence: {deltae: -1.137E-13, res2: 4.624E-16, residm: 2.363E-16, diffor: null, }
|
|
etotal : -3.70794928E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.75987813E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.53813656E-02, 1.83061497E-04, -1.83061497E-04, ]
|
|
- [ 1.83061497E-04, 2.53813656E-02, -1.83061497E-04, ]
|
|
- [ -1.83061497E-04, -1.83061497E-04, 2.53813656E-02, ]
|
|
pressure_GPa: -7.4675E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ -1.9935E-17, 1.9935E-17, 5.0000E-01, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
|
|
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.16101643E-31, 1.16101643E-31, -1.16101643E-31, ]
|
|
- [ -8.29297449E-32, -8.29297449E-32, 8.29297449E-32, ]
|
|
- [ -1.65859490E-32, -1.65859490E-32, 1.65859490E-32, ]
|
|
- [ -1.65859490E-32, -1.65859490E-32, 1.65859490E-32, ]
|
|
force_length_stats: {min: 2.87277063E-32, max: 2.01093944E-31, mean: 1.00546972E-31, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.30000 8.540801 8.540801 17.081602 -0.000000
|
|
2 2.30000 8.540801 8.540801 17.081602 -0.000000
|
|
3 1.21105 1.746130 1.746130 3.492259 -0.000000
|
|
4 1.21105 1.746130 1.746130 3.492259 -0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 20.573861 20.573861 41.147722 -0.000000
|
|
Total magnetization (from the atomic spheres): -0.000000
|
|
Total magnetization (exact up - dn): -0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 21.859594272761495
|
|
Compensation charge over fine fft grid = 21.859770187259915
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.93229 -0.97793 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 0.00069 0.00000 0.00069 0.00000
|
|
-0.97793 -0.57352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00021 0.00000 0.00021 0.00000
|
|
0.00000 0.00000 -2.37265 0.00063 -0.00063 -0.53119 0.00016 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00063 -2.37265 0.00063 0.00016 -0.53119 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00063 0.00063 -2.37265 -0.00016 0.00016 -0.53119 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.53119 0.00016 -0.00016 -0.32454 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00016 -0.53119 0.00016 0.00005 -0.32454 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00016 0.00016 -0.53119 -0.00005 0.00005 -0.32454 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00069 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.43541 0.00040 0.00042 0.00040 0.00000
|
|
0.00069 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 -0.43541 0.00021 -0.00040 -0.00037
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00021 -0.44117 0.00021 0.00000
|
|
0.00069 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 -0.00040 0.00021 -0.43541 0.00037
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00000 0.00037 -0.44117
|
|
max. value= 2.93E+00, min. value= 0.00E+00
|
|
Atom # 1 - Spin component 2
|
|
-2.93229 -0.97793 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 0.00069 0.00000 0.00069 0.00000
|
|
-0.97793 -0.57352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00021 0.00000 0.00021 0.00000
|
|
0.00000 0.00000 -2.37265 0.00063 -0.00063 -0.53119 0.00016 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00063 -2.37265 0.00063 0.00016 -0.53119 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00063 0.00063 -2.37265 -0.00016 0.00016 -0.53119 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.53119 0.00016 -0.00016 -0.32454 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00016 -0.53119 0.00016 0.00005 -0.32454 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00016 0.00016 -0.53119 -0.00005 0.00005 -0.32454 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00069 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.43541 0.00040 0.00042 0.00040 0.00000
|
|
0.00069 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 -0.43541 0.00021 -0.00040 -0.00037
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00021 -0.44117 0.00021 0.00000
|
|
0.00069 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 -0.00040 0.00021 -0.43541 0.00037
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00000 0.00037 -0.44117
|
|
max. value= 2.93E+00, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 1
|
|
-2.93229 -0.97793 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 0.00069 0.00000 0.00069 0.00000
|
|
-0.97793 -0.57352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00021 0.00000 0.00021 0.00000
|
|
0.00000 0.00000 -2.37265 0.00063 -0.00063 -0.53119 0.00016 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00063 -2.37265 0.00063 0.00016 -0.53119 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00063 0.00063 -2.37265 -0.00016 0.00016 -0.53119 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.53119 0.00016 -0.00016 -0.32454 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00016 -0.53119 0.00016 0.00005 -0.32454 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00016 0.00016 -0.53119 -0.00005 0.00005 -0.32454 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00069 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.43541 0.00040 0.00042 0.00040 0.00000
|
|
0.00069 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 -0.43541 0.00021 -0.00040 -0.00037
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00021 -0.44117 0.00021 0.00000
|
|
0.00069 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 -0.00040 0.00021 -0.43541 0.00037
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00000 0.00037 -0.44117
|
|
max. value= 2.93E+00, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 2
|
|
-2.93229 -0.97793 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00069 0.00069 0.00000 0.00069 0.00000
|
|
-0.97793 -0.57352 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00021 0.00000 0.00021 0.00000
|
|
0.00000 0.00000 -2.37265 0.00063 -0.00063 -0.53119 0.00016 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00063 -2.37265 0.00063 0.00016 -0.53119 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00063 0.00063 -2.37265 -0.00016 0.00016 -0.53119 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.53119 0.00016 -0.00016 -0.32454 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00016 -0.53119 0.00016 0.00005 -0.32454 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00016 0.00016 -0.53119 -0.00005 0.00005 -0.32454 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00069 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.43541 0.00040 0.00042 0.00040 0.00000
|
|
0.00069 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 -0.43541 0.00021 -0.00040 -0.00037
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00021 -0.44117 0.00021 0.00000
|
|
0.00069 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 -0.00040 0.00021 -0.43541 0.00037
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00000 0.00037 -0.44117
|
|
max. value= 2.93E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 1
|
|
0.65295 1.10020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000
|
|
1.10020 1.85075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000
|
|
0.00000 0.00000 -0.32673 -0.00010 0.00010 -0.38089 -0.00014 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 -0.00010 -0.32673 -0.00010 -0.00014 -0.38089 -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 0.00010 -0.00010 -0.32673 0.00014 -0.00014 -0.38089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.38089 -0.00014 0.00014 -0.41261 -0.00019 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00014 -0.38089 -0.00014 -0.00019 -0.41261 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00014 -0.00014 -0.38089 0.00019 -0.00019 -0.41261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01873 -0.00001 -0.00001 -0.00001 0.00000 -0.01750 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.01873 -0.00001 0.00001 0.00001 -0.00001 -0.01750 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.01876 -0.00001 0.00000 -0.00001 -0.00001 -0.01753 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.01873 -0.00001 -0.00001 0.00001 -0.00001 -0.01750 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.01876 0.00000 0.00001 0.00000 -0.00001 -0.01753
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01750 -0.00001 -0.00001 -0.00001 0.00000 -0.01599 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.01750 -0.00001 0.00001 0.00001 -0.00001 -0.01599 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.01753 -0.00001 0.00000 -0.00001 -0.00001 -0.01602 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.01750 -0.00001 -0.00001 0.00001 -0.00001 -0.01599 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.01753 0.00000 0.00001 0.00000 -0.00001 -0.01602
|
|
max. value= 1.85E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 2
|
|
0.65295 1.10020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000
|
|
1.10020 1.85075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000
|
|
0.00000 0.00000 -0.32673 -0.00010 0.00010 -0.38089 -0.00014 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 -0.00010 -0.32673 -0.00010 -0.00014 -0.38089 -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 0.00010 -0.00010 -0.32673 0.00014 -0.00014 -0.38089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.38089 -0.00014 0.00014 -0.41261 -0.00019 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00014 -0.38089 -0.00014 -0.00019 -0.41261 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00014 -0.00014 -0.38089 0.00019 -0.00019 -0.41261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01873 -0.00001 -0.00001 -0.00001 0.00000 -0.01750 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.01873 -0.00001 0.00001 0.00001 -0.00001 -0.01750 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.01876 -0.00001 0.00000 -0.00001 -0.00001 -0.01753 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.01873 -0.00001 -0.00001 0.00001 -0.00001 -0.01750 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.01876 0.00000 0.00001 0.00000 -0.00001 -0.01753
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01750 -0.00001 -0.00001 -0.00001 0.00000 -0.01599 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.01750 -0.00001 0.00001 0.00001 -0.00001 -0.01599 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.01753 -0.00001 0.00000 -0.00001 -0.00001 -0.01602 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.01750 -0.00001 -0.00001 0.00001 -0.00001 -0.01599 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.01753 0.00000 0.00001 0.00000 -0.00001 -0.01602
|
|
max. value= 1.85E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 1
|
|
0.65295 1.10020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000
|
|
1.10020 1.85075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000
|
|
0.00000 0.00000 -0.32673 -0.00010 0.00010 -0.38089 -0.00014 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 -0.00010 -0.32673 -0.00010 -0.00014 -0.38089 -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 0.00010 -0.00010 -0.32673 0.00014 -0.00014 -0.38089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.38089 -0.00014 0.00014 -0.41261 -0.00019 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00014 -0.38089 -0.00014 -0.00019 -0.41261 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00014 -0.00014 -0.38089 0.00019 -0.00019 -0.41261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01873 -0.00001 -0.00001 -0.00001 0.00000 -0.01750 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.01873 -0.00001 0.00001 0.00001 -0.00001 -0.01750 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.01876 -0.00001 0.00000 -0.00001 -0.00001 -0.01753 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.01873 -0.00001 -0.00001 0.00001 -0.00001 -0.01750 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.01876 0.00000 0.00001 0.00000 -0.00001 -0.01753
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01750 -0.00001 -0.00001 -0.00001 0.00000 -0.01599 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.01750 -0.00001 0.00001 0.00001 -0.00001 -0.01599 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.01753 -0.00001 0.00000 -0.00001 -0.00001 -0.01602 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.01750 -0.00001 -0.00001 0.00001 -0.00001 -0.01599 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.01753 0.00000 0.00001 0.00000 -0.00001 -0.01602
|
|
max. value= 1.85E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 2
|
|
0.65295 1.10020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000
|
|
1.10020 1.85075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000
|
|
0.00000 0.00000 -0.32673 -0.00010 0.00010 -0.38089 -0.00014 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 -0.00010 -0.32673 -0.00010 -0.00014 -0.38089 -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 0.00010 -0.00010 -0.32673 0.00014 -0.00014 -0.38089 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.38089 -0.00014 0.00014 -0.41261 -0.00019 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00014 -0.38089 -0.00014 -0.00019 -0.41261 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00014 -0.00014 -0.38089 0.00019 -0.00019 -0.41261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01873 -0.00001 -0.00001 -0.00001 0.00000 -0.01750 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.01873 -0.00001 0.00001 0.00001 -0.00001 -0.01750 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.01876 -0.00001 0.00000 -0.00001 -0.00001 -0.01753 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.01873 -0.00001 -0.00001 0.00001 -0.00001 -0.01750 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.01876 0.00000 0.00001 0.00000 -0.00001 -0.01753
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01750 -0.00001 -0.00001 -0.00001 0.00000 -0.01599 -0.00001 -0.00001 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.01750 -0.00001 0.00001 0.00001 -0.00001 -0.01599 -0.00001 0.00001 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.01753 -0.00001 0.00000 -0.00001 -0.00001 -0.01602 -0.00001 0.00000
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.01750 -0.00001 -0.00001 0.00001 -0.00001 -0.01599 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.01753 0.00000 0.00001 0.00000 -0.00001 -0.01602
|
|
max. value= 1.85E+00, min. value= 0.00E+00
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00316 -0.03328 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00016 0.00000 0.00016 0.00000
|
|
-0.03328 0.14986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00066 0.00000 -0.00066 0.00000
|
|
0.00000 0.00000 0.85255 0.00072 -0.00072 0.21486 -0.00114 0.00114 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00072 0.85255 0.00072 -0.00114 0.21486 -0.00114 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00072 0.00072 0.85255 0.00114 -0.00114 0.21486 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21486 -0.00114 0.00114 0.13977 0.00036 -0.00036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00114 0.21486 -0.00114 0.00036 0.13977 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00114 -0.00114 0.21486 -0.00036 0.00036 0.13977 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00016 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91297 0.00314 0.00208 0.00314 0.00000
|
|
0.00016 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00314 0.91297 0.00104 -0.00314 -0.00180
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00208 0.00104 0.67943 0.00104 0.00000
|
|
0.00016 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00314 -0.00314 0.00104 0.91297 0.00180
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00180 0.00000 0.00180 0.67943
|
|
max. value= 1.00E+00, min. value= 0.00E+00
|
|
Atom # 1 - Spin component 2
|
|
1.00316 -0.03328 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00016 0.00000 0.00016 0.00000
|
|
-0.03328 0.14986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00066 0.00000 -0.00066 0.00000
|
|
0.00000 0.00000 0.85255 0.00072 -0.00072 0.21486 -0.00114 0.00114 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00072 0.85255 0.00072 -0.00114 0.21486 -0.00114 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00072 0.00072 0.85255 0.00114 -0.00114 0.21486 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21486 -0.00114 0.00114 0.13977 0.00036 -0.00036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00114 0.21486 -0.00114 0.00036 0.13977 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00114 -0.00114 0.21486 -0.00036 0.00036 0.13977 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00016 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91297 0.00314 0.00208 0.00314 0.00000
|
|
0.00016 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00314 0.91297 0.00104 -0.00314 -0.00180
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00208 0.00104 0.67943 0.00104 0.00000
|
|
0.00016 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00314 -0.00314 0.00104 0.91297 0.00180
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00180 0.00000 0.00180 0.67943
|
|
max. value= 1.00E+00, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 1
|
|
1.00316 -0.03328 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00016 0.00000 0.00016 0.00000
|
|
-0.03328 0.14986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00066 0.00000 -0.00066 0.00000
|
|
0.00000 0.00000 0.85255 0.00072 -0.00072 0.21486 -0.00114 0.00114 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00072 0.85255 0.00072 -0.00114 0.21486 -0.00114 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00072 0.00072 0.85255 0.00114 -0.00114 0.21486 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21486 -0.00114 0.00114 0.13977 0.00036 -0.00036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00114 0.21486 -0.00114 0.00036 0.13977 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00114 -0.00114 0.21486 -0.00036 0.00036 0.13977 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00016 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91297 0.00314 0.00208 0.00314 0.00000
|
|
0.00016 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00314 0.91297 0.00104 -0.00314 -0.00180
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00208 0.00104 0.67943 0.00104 0.00000
|
|
0.00016 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00314 -0.00314 0.00104 0.91297 0.00180
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00180 0.00000 0.00180 0.67943
|
|
max. value= 1.00E+00, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 2
|
|
1.00316 -0.03328 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00016 0.00000 0.00016 0.00000
|
|
-0.03328 0.14986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00066 0.00000 -0.00066 0.00000
|
|
0.00000 0.00000 0.85255 0.00072 -0.00072 0.21486 -0.00114 0.00114 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00072 0.85255 0.00072 -0.00114 0.21486 -0.00114 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00072 0.00072 0.85255 0.00114 -0.00114 0.21486 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21486 -0.00114 0.00114 0.13977 0.00036 -0.00036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00114 0.21486 -0.00114 0.00036 0.13977 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00114 -0.00114 0.21486 -0.00036 0.00036 0.13977 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-0.00016 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.91297 0.00314 0.00208 0.00314 0.00000
|
|
0.00016 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00314 0.91297 0.00104 -0.00314 -0.00180
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00208 0.00104 0.67943 0.00104 0.00000
|
|
0.00016 -0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00314 -0.00314 0.00104 0.91297 0.00180
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00180 0.00000 0.00180 0.67943
|
|
max. value= 1.00E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 1
|
|
1.23116 -0.11372 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00835 -0.00835 0.00000 -0.00835 0.00000 -0.00842 0.00842 0.00000 0.00842 0.00000
|
|
-0.11372 0.03856 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00206 0.00206 0.00000 0.00206 0.00000 0.00213 -0.00213 0.00000 -0.00213 0.00000
|
|
0.00000 0.00000 2.10463 -0.01891 0.01891 -0.70565 0.00831 -0.00831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.01891 2.10463 -0.01891 0.00831 -0.70565 0.00831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.01891 -0.01891 2.10463 -0.00831 0.00831 -0.70565 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.70565 0.00831 -0.00831 0.24390 -0.00387 0.00387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00831 -0.70565 0.00831 -0.00387 0.24390 -0.00387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00831 0.00831 -0.70565 0.00387 -0.00387 0.24390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00835 -0.00206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16647 0.00999 -0.00186 0.00999 0.00000 -0.16240 -0.01034 0.00239 -0.01034 0.00000
|
|
-0.00835 0.00206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00999 0.16647 -0.00093 -0.00999 0.00161 -0.01034 -0.16240 0.00119 0.01034 -0.00207
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00186 -0.00093 0.33771 -0.00093 0.00000 0.00149 0.00074 -0.36140 0.00074 0.00000
|
|
-0.00835 0.00206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00999 -0.00999 -0.00093 0.16647 -0.00161 -0.01034 0.01034 0.00119 -0.16240 0.00207
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00161 0.00000 -0.00161 0.33771 0.00000 -0.00129 0.00000 0.00129 -0.36140
|
|
-0.00842 0.00213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16240 -0.01034 0.00149 -0.01034 0.00000 0.15974 0.01070 -0.00201 0.01070 0.00000
|
|
0.00842 -0.00213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01034 -0.16240 0.00074 0.01034 -0.00129 0.01070 0.15974 -0.00100 -0.01070 0.00174
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00239 0.00119 -0.36140 0.00119 0.00000 -0.00201 -0.00100 0.38815 -0.00100 0.00000
|
|
0.00842 -0.00213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01034 0.01034 0.00074 -0.16240 0.00129 0.01070 -0.01070 -0.00100 0.15974 -0.00174
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00207 0.00000 0.00207 -0.36140 0.00000 0.00174 0.00000 -0.00174 0.38815
|
|
max. value= 2.10E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 2
|
|
1.23116 -0.11372 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00835 -0.00835 0.00000 -0.00835 0.00000 -0.00842 0.00842 0.00000 0.00842 0.00000
|
|
-0.11372 0.03856 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00206 0.00206 0.00000 0.00206 0.00000 0.00213 -0.00213 0.00000 -0.00213 0.00000
|
|
0.00000 0.00000 2.10463 -0.01891 0.01891 -0.70565 0.00831 -0.00831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.01891 2.10463 -0.01891 0.00831 -0.70565 0.00831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.01891 -0.01891 2.10463 -0.00831 0.00831 -0.70565 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.70565 0.00831 -0.00831 0.24390 -0.00387 0.00387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00831 -0.70565 0.00831 -0.00387 0.24390 -0.00387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00831 0.00831 -0.70565 0.00387 -0.00387 0.24390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00835 -0.00206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16647 0.00999 -0.00186 0.00999 0.00000 -0.16240 -0.01034 0.00239 -0.01034 0.00000
|
|
-0.00835 0.00206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00999 0.16647 -0.00093 -0.00999 0.00161 -0.01034 -0.16240 0.00119 0.01034 -0.00207
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00186 -0.00093 0.33771 -0.00093 0.00000 0.00149 0.00074 -0.36140 0.00074 0.00000
|
|
-0.00835 0.00206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00999 -0.00999 -0.00093 0.16647 -0.00161 -0.01034 0.01034 0.00119 -0.16240 0.00207
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00161 0.00000 -0.00161 0.33771 0.00000 -0.00129 0.00000 0.00129 -0.36140
|
|
-0.00842 0.00213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16240 -0.01034 0.00149 -0.01034 0.00000 0.15974 0.01070 -0.00201 0.01070 0.00000
|
|
0.00842 -0.00213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01034 -0.16240 0.00074 0.01034 -0.00129 0.01070 0.15974 -0.00100 -0.01070 0.00174
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00239 0.00119 -0.36140 0.00119 0.00000 -0.00201 -0.00100 0.38815 -0.00100 0.00000
|
|
0.00842 -0.00213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01034 0.01034 0.00074 -0.16240 0.00129 0.01070 -0.01070 -0.00100 0.15974 -0.00174
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00207 0.00000 0.00207 -0.36140 0.00000 0.00174 0.00000 -0.00174 0.38815
|
|
max. value= 2.10E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 1
|
|
1.23116 -0.11372 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00835 -0.00835 0.00000 -0.00835 0.00000 -0.00842 0.00842 0.00000 0.00842 0.00000
|
|
-0.11372 0.03856 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00206 0.00206 0.00000 0.00206 0.00000 0.00213 -0.00213 0.00000 -0.00213 0.00000
|
|
0.00000 0.00000 2.10463 -0.01891 0.01891 -0.70565 0.00831 -0.00831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.01891 2.10463 -0.01891 0.00831 -0.70565 0.00831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.01891 -0.01891 2.10463 -0.00831 0.00831 -0.70565 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.70565 0.00831 -0.00831 0.24390 -0.00387 0.00387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00831 -0.70565 0.00831 -0.00387 0.24390 -0.00387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00831 0.00831 -0.70565 0.00387 -0.00387 0.24390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00835 -0.00206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16647 0.00999 -0.00186 0.00999 0.00000 -0.16240 -0.01034 0.00239 -0.01034 0.00000
|
|
-0.00835 0.00206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00999 0.16647 -0.00093 -0.00999 0.00161 -0.01034 -0.16240 0.00119 0.01034 -0.00207
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00186 -0.00093 0.33771 -0.00093 0.00000 0.00149 0.00074 -0.36140 0.00074 0.00000
|
|
-0.00835 0.00206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00999 -0.00999 -0.00093 0.16647 -0.00161 -0.01034 0.01034 0.00119 -0.16240 0.00207
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00161 0.00000 -0.00161 0.33771 0.00000 -0.00129 0.00000 0.00129 -0.36140
|
|
-0.00842 0.00213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16240 -0.01034 0.00149 -0.01034 0.00000 0.15974 0.01070 -0.00201 0.01070 0.00000
|
|
0.00842 -0.00213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01034 -0.16240 0.00074 0.01034 -0.00129 0.01070 0.15974 -0.00100 -0.01070 0.00174
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00239 0.00119 -0.36140 0.00119 0.00000 -0.00201 -0.00100 0.38815 -0.00100 0.00000
|
|
0.00842 -0.00213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01034 0.01034 0.00074 -0.16240 0.00129 0.01070 -0.01070 -0.00100 0.15974 -0.00174
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00207 0.00000 0.00207 -0.36140 0.00000 0.00174 0.00000 -0.00174 0.38815
|
|
max. value= 2.10E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 2
|
|
1.23116 -0.11372 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00835 -0.00835 0.00000 -0.00835 0.00000 -0.00842 0.00842 0.00000 0.00842 0.00000
|
|
-0.11372 0.03856 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00206 0.00206 0.00000 0.00206 0.00000 0.00213 -0.00213 0.00000 -0.00213 0.00000
|
|
0.00000 0.00000 2.10463 -0.01891 0.01891 -0.70565 0.00831 -0.00831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.01891 2.10463 -0.01891 0.00831 -0.70565 0.00831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.01891 -0.01891 2.10463 -0.00831 0.00831 -0.70565 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.70565 0.00831 -0.00831 0.24390 -0.00387 0.00387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00831 -0.70565 0.00831 -0.00387 0.24390 -0.00387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00831 0.00831 -0.70565 0.00387 -0.00387 0.24390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00835 -0.00206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16647 0.00999 -0.00186 0.00999 0.00000 -0.16240 -0.01034 0.00239 -0.01034 0.00000
|
|
-0.00835 0.00206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00999 0.16647 -0.00093 -0.00999 0.00161 -0.01034 -0.16240 0.00119 0.01034 -0.00207
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00186 -0.00093 0.33771 -0.00093 0.00000 0.00149 0.00074 -0.36140 0.00074 0.00000
|
|
-0.00835 0.00206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00999 -0.00999 -0.00093 0.16647 -0.00161 -0.01034 0.01034 0.00119 -0.16240 0.00207
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00161 0.00000 -0.00161 0.33771 0.00000 -0.00129 0.00000 0.00129 -0.36140
|
|
-0.00842 0.00213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16240 -0.01034 0.00149 -0.01034 0.00000 0.15974 0.01070 -0.00201 0.01070 0.00000
|
|
0.00842 -0.00213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01034 -0.16240 0.00074 0.01034 -0.00129 0.01070 0.15974 -0.00100 -0.01070 0.00174
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00239 0.00119 -0.36140 0.00119 0.00000 -0.00201 -0.00100 0.38815 -0.00100 0.00000
|
|
0.00842 -0.00213 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01034 0.01034 0.00074 -0.16240 0.00129 0.01070 -0.01070 -0.00100 0.15974 -0.00174
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00207 0.00000 0.00207 -0.36140 0.00000 0.00174 0.00000 -0.00174 0.38815
|
|
max. value= 2.10E+00, min. value= 0.00E+00
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.91297 0.00314 0.00208 0.00314 0.00000
|
|
0.00314 0.91297 0.00104 -0.00314 -0.00180
|
|
0.00208 0.00104 0.67943 0.00104 0.00000
|
|
0.00314 -0.00314 0.00104 0.91297 0.00180
|
|
0.00000 -0.00180 0.00000 0.00180 0.67943
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.91297 0.00314 0.00208 0.00314 0.00000
|
|
0.00314 0.91297 0.00104 -0.00314 -0.00180
|
|
0.00208 0.00104 0.67943 0.00104 0.00000
|
|
0.00314 -0.00314 0.00104 0.91297 0.00180
|
|
0.00000 -0.00180 0.00000 0.00180 0.67943
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
0.91297 0.00314 0.00208 0.00314 0.00000
|
|
0.00314 0.91297 0.00104 -0.00314 -0.00180
|
|
0.00208 0.00104 0.67943 0.00104 0.00000
|
|
0.00314 -0.00314 0.00104 0.91297 0.00180
|
|
0.00000 -0.00180 0.00000 0.00180 0.67943
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
0.91297 0.00314 0.00208 0.00314 0.00000
|
|
0.00314 0.91297 0.00104 -0.00314 -0.00180
|
|
0.00208 0.00104 0.67943 0.00104 0.00000
|
|
0.00314 -0.00314 0.00104 0.91297 0.00180
|
|
0.00000 -0.00180 0.00000 0.00180 0.67943
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 1. Occ. for lpawu and for spin 1 = 3.78210
|
|
Atom 1. Occ. for lpawu and for spin 2 = 3.78210
|
|
=> On atom 1, local Mag. for lpawu is 0.000000
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.84264 0.00289 0.00192 0.00289 0.00000
|
|
0.00289 0.84264 0.00096 -0.00289 -0.00166
|
|
0.00192 0.00096 0.62709 0.00096 0.00000
|
|
0.00289 -0.00289 0.00096 0.84264 0.00166
|
|
0.00000 -0.00166 0.00000 0.00166 0.62709
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.84264 0.00289 0.00192 0.00289 0.00000
|
|
0.00289 0.84264 0.00096 -0.00289 -0.00166
|
|
0.00192 0.00096 0.62709 0.00096 0.00000
|
|
0.00289 -0.00289 0.00096 0.84264 0.00166
|
|
0.00000 -0.00166 0.00000 0.00166 0.62709
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
Atom 2. Occ. for lpawu and for spin 1 = 3.78210
|
|
Atom 2. Occ. for lpawu and for spin 2 = 3.78210
|
|
=> On atom 2, local Mag. for lpawu is 0.000000
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.84264 0.00289 0.00192 0.00289 0.00000
|
|
0.00289 0.84264 0.00096 -0.00289 -0.00166
|
|
0.00192 0.00096 0.62709 0.00096 0.00000
|
|
0.00289 -0.00289 0.00096 0.84264 0.00166
|
|
0.00000 -0.00166 0.00000 0.00166 0.62709
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.84264 0.00289 0.00192 0.00289 0.00000
|
|
0.00289 0.84264 0.00096 -0.00289 -0.00166
|
|
0.00192 0.00096 0.62709 0.00096 0.00000
|
|
0.00289 -0.00289 0.00096 0.84264 0.00166
|
|
0.00000 -0.00166 0.00000 0.00166 0.62709
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 65.261E-19; max= 23.635E-17
|
|
0.2500 0.2500 0.2500 1 1.03447E-17 kpt; spin; max resid(k); each band:
|
|
6.77E-19 7.28E-19 2.52E-19 2.62E-19 1.94E-19 4.11E-19 2.46E-19 2.86E-19
|
|
8.03E-19 1.06E-18 7.07E-18 9.67E-18 8.70E-18 1.03E-17 9.71E-18 9.80E-18
|
|
2.88E-18 7.06E-19 5.74E-18 1.99E-18 2.49E-19 9.08E-18 4.78E-18 8.25E-18
|
|
6.01E-18 8.36E-18 2.00E-18 2.55E-18 1.63E-18 2.48E-18 3.25E-18 2.17E-18
|
|
1.61E-18 2.55E-18
|
|
-0.2500 0.2500 0.2500 1 1.03434E-17 kpt; spin; max resid(k); each band:
|
|
7.37E-19 7.67E-19 4.23E-19 3.87E-19 2.15E-19 2.32E-19 2.98E-19 2.67E-19
|
|
9.83E-19 1.47E-18 7.58E-18 6.90E-18 1.03E-17 8.74E-18 9.45E-18 9.28E-18
|
|
2.90E-18 4.80E-18 1.14E-18 1.19E-18 4.05E-18 3.38E-18 5.16E-18 6.83E-18
|
|
6.88E-18 8.60E-18 2.36E-18 1.83E-18 2.79E-18 2.33E-18 3.26E-18 2.46E-18
|
|
1.86E-18 1.89E-18
|
|
-0.2500 -0.2500 0.2500 1 2.36345E-16 kpt; spin; max resid(k); each band:
|
|
6.93E-19 7.36E-19 3.92E-19 3.57E-19 1.46E-19 3.27E-19 1.66E-19 3.44E-19
|
|
7.51E-19 1.10E-18 8.31E-18 8.05E-18 1.10E-17 9.46E-18 1.01E-17 1.01E-17
|
|
5.26E-18 3.69E-19 1.40E-18 5.12E-19 5.66E-18 4.00E-18 7.44E-18 7.66E-18
|
|
6.60E-18 9.90E-18 1.75E-18 2.55E-18 3.14E-18 2.75E-18 3.32E-18 1.87E-18
|
|
5.40E-17 2.36E-16
|
|
0.2500 0.2500 0.2500 2 1.03825E-17 kpt; spin; max resid(k); each band:
|
|
6.83E-19 7.35E-19 2.55E-19 2.65E-19 1.96E-19 4.15E-19 2.48E-19 2.89E-19
|
|
8.05E-19 1.06E-18 7.10E-18 9.71E-18 8.73E-18 1.04E-17 9.76E-18 9.84E-18
|
|
2.89E-18 7.09E-19 5.77E-18 1.99E-18 2.50E-19 9.12E-18 4.80E-18 8.28E-18
|
|
6.04E-18 8.39E-18 2.01E-18 2.57E-18 1.64E-18 2.50E-18 3.27E-18 2.19E-18
|
|
1.62E-18 2.57E-18
|
|
-0.2500 0.2500 0.2500 2 1.03835E-17 kpt; spin; max resid(k); each band:
|
|
7.43E-19 7.73E-19 4.27E-19 3.91E-19 2.17E-19 2.34E-19 3.01E-19 2.70E-19
|
|
9.87E-19 1.48E-18 7.62E-18 6.93E-18 1.04E-17 8.77E-18 9.49E-18 9.32E-18
|
|
2.91E-18 4.82E-18 1.14E-18 1.20E-18 4.07E-18 3.39E-18 5.18E-18 6.86E-18
|
|
6.91E-18 8.63E-18 2.37E-18 1.84E-18 2.80E-18 2.34E-18 3.28E-18 2.48E-18
|
|
1.87E-18 1.90E-18
|
|
-0.2500 -0.2500 0.2500 2 2.36343E-16 kpt; spin; max resid(k); each band:
|
|
6.99E-19 7.42E-19 3.96E-19 3.61E-19 1.47E-19 3.30E-19 1.68E-19 3.48E-19
|
|
7.54E-19 1.10E-18 8.34E-18 8.08E-18 1.10E-17 9.50E-18 1.02E-17 1.01E-17
|
|
5.28E-18 3.71E-19 1.41E-18 5.14E-19 5.68E-18 4.02E-18 7.47E-18 7.69E-18
|
|
6.63E-18 9.93E-18 1.76E-18 2.56E-18 3.16E-18 2.77E-18 3.34E-18 1.89E-18
|
|
5.40E-17 2.36E-16
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
-0.000000000000 0.000000000000 0.500000000000
|
|
0.500000000000 0.500000000000 0.250000000000
|
|
0.500000000000 0.500000000000 0.750000000000
|
|
rms dE/dt= 6.7894E-31; max dE/dt= 1.0518E-30; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.09739386624646 2.09739386624646 -0.00000000000000
|
|
3 2.09739386624646 2.09739386624646 2.09739386624646
|
|
4 4.19478773249293 4.19478773249293 2.09739386624647
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
4 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 7.2296475E-32 1.1610164E-31 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
4 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.7176339E-30 5.9701860E-30 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.927000000000 7.927000000000 7.927000000000 bohr
|
|
= 4.194787732493 4.194787732493 4.194787732493 angstroms
|
|
prteigrs : about to open file t91_MPI4o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17599 Average Vxc (hartree)= -0.52233
|
|
Magnetization (Bohr magneton)= 4.18864943E-11
|
|
Total spin up = 2.40000000E+01 Total spin down = 2.40000000E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 34, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.59001 -3.58340 -2.18622 -2.18444 -2.18315 -2.18021 -2.17565 -2.16762
|
|
-0.52818 -0.49759 -0.03812 -0.01214 0.00234 0.00415 0.03546 0.04112
|
|
0.08508 0.10712 0.12274 0.12877 0.13382 0.15020 0.16244 0.17381
|
|
0.17998 0.22761 0.40026 0.59662 0.62537 0.71550 0.76936 0.89275
|
|
0.92368 0.94208
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99999 0.99910 0.97554 0.64407
|
|
0.25243 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 2, nband= 34, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.58742 -3.58486 -2.18773 -2.18025 -2.17983 -2.17598 -2.17539 -2.17360
|
|
-0.50408 -0.49752 -0.04580 -0.01966 -0.00180 -0.00062 0.01373 0.01463
|
|
0.10571 0.11501 0.12627 0.13336 0.14213 0.15182 0.15884 0.17120
|
|
0.19842 0.21362 0.53361 0.55964 0.66178 0.66616 0.70331 0.74389
|
|
0.90093 0.90932
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 0.99999 0.99990 0.99861 0.99067 0.78645
|
|
0.00223 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 3, nband= 34, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-3.59002 -3.58834 -2.18773 -2.18601 -2.18581 -2.18132 -2.18073 -2.17949
|
|
-0.51706 -0.51132 -0.03800 -0.03449 0.00382 0.02493 0.03005 0.04841
|
|
0.07500 0.10222 0.11136 0.12266 0.12734 0.13580 0.15182 0.16338
|
|
0.17442 0.20298 0.44138 0.49247 0.71161 0.72229 0.76117 0.82209
|
|
0.92995 0.94504
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99861 0.96862
|
|
0.60525 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 34, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.59001 -3.58340 -2.18622 -2.18444 -2.18315 -2.18021 -2.17565 -2.16762
|
|
-0.52818 -0.49759 -0.03812 -0.01214 0.00234 0.00415 0.03546 0.04112
|
|
0.08508 0.10712 0.12274 0.12877 0.13382 0.15020 0.16244 0.17381
|
|
0.17998 0.22761 0.40026 0.59662 0.62537 0.71550 0.76936 0.89275
|
|
0.92368 0.94208
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99999 0.99910 0.97554 0.64407
|
|
0.25243 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 2, nband= 34, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.58742 -3.58486 -2.18773 -2.18025 -2.17983 -2.17598 -2.17539 -2.17360
|
|
-0.50408 -0.49752 -0.04580 -0.01966 -0.00180 -0.00062 0.01373 0.01463
|
|
0.10571 0.11501 0.12627 0.13336 0.14213 0.15182 0.15884 0.17120
|
|
0.19842 0.21362 0.53361 0.55964 0.66178 0.66616 0.70331 0.74389
|
|
0.90093 0.90932
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 0.99999 0.99990 0.99861 0.99067 0.78645
|
|
0.00223 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
kpt# 3, nband= 34, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-3.59002 -3.58834 -2.18773 -2.18601 -2.18581 -2.18132 -2.18073 -2.17949
|
|
-0.51706 -0.51132 -0.03800 -0.03449 0.00382 0.02493 0.03005 0.04841
|
|
0.07500 0.10222 0.11136 0.12266 0.12734 0.13580 0.15182 0.16338
|
|
0.17442 0.20298 0.44138 0.49247 0.71161 0.72229 0.76117 0.82209
|
|
0.92995 0.94504
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 0.99861 0.96862
|
|
0.60525 0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 1.9551E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 1.0967E-02 at reduced coord. 0.2500 0.2500 0.1250
|
|
)Next minimum= 1.0967E-02 at reduced coord. 0.7500 0.7500 0.3750
|
|
Integrated= 4.8000E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250
|
|
)Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750
|
|
Integrated= 2.4000E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 9.7756E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 5.4833E-03 at reduced coord. 0.2500 0.2500 0.1250
|
|
)Next minimum= 5.4833E-03 at reduced coord. 0.7500 0.7500 0.3750
|
|
Integrated= 2.4000E+01
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.47160706200550E+01
|
|
hartree : 5.43364850729854E+01
|
|
xc : -3.18912226483193E+01
|
|
Ewald energy : -2.37912533090452E+02
|
|
psp_core : 2.13909366386736E+01
|
|
local_psp : -1.49020313609452E+02
|
|
spherical_terms : -7.24081705725446E+01
|
|
internal : -3.70788747589054E+02
|
|
'-kT*entropy' : -6.18084784255487E-03
|
|
total_energy : -3.70794928436897E+02
|
|
total_energy_eV : -1.00898431310376E+04
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -4.04113494657706E+01
|
|
Ewald energy : -2.37912533090452E+02
|
|
psp_core : 2.13909366386736E+01
|
|
xc_dc : -4.43641153726351E+01
|
|
spherical_terms : -6.94916863058843E+01
|
|
internal : -3.70788747596069E+02
|
|
'-kT*entropy' : -6.18084784255487E-03
|
|
total_energy_dc : -3.70794928443911E+02
|
|
total_energy_dc_eV : -1.00898431312285E+04
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.53813656E-02 sigma(3 2)= -1.83061497E-04
|
|
sigma(2 2)= 2.53813656E-02 sigma(3 1)= -1.83061497E-04
|
|
sigma(3 3)= 2.53813656E-02 sigma(2 1)= 1.83061497E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.4675E+02 GPa]
|
|
- sigma(1 1)= 7.46745431E+02 sigma(3 2)= -5.38585427E+00
|
|
- sigma(2 2)= 7.46745431E+02 sigma(3 1)= -5.38585427E+00
|
|
- sigma(3 3)= 7.46745431E+02 sigma(2 1)= 5.38585427E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 4, nkpt: 3, mband: 34, nsppol: 2, nspinor: 1, nspden: 2, mpw: 277, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: 20.0, }
|
|
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67500000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.9635000 3.9635000 G(1)= -0.1261511 0.1261511 0.1261511
|
|
R(2)= 3.9635000 0.0000000 3.9635000 G(2)= 0.1261511 -0.1261511 0.1261511
|
|
R(3)= 7.9270000 7.9270000 0.0000000 G(3)= 0.0630756 0.0630756 -0.0630756
|
|
Unit cell volume ucvol= 2.4905575E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24190
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 10.052220 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 48
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.12685
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t91_MPI4o_DS1_WFK
|
|
P newkpt: treating 34 bands with npw= 269 for ikpt= 1 by node 0
|
|
P newkpt: treating 34 bands with npw= 268 for ikpt= 2 by node 0
|
|
P newkpt: treating 34 bands with npw= 277 for ikpt= 3 by node 1
|
|
P newkpt: treating 34 bands with npw= 269 for ikpt= 1 by node 3
|
|
P newkpt: treating 34 bands with npw= 268 for ikpt= 2 by node 3
|
|
P newkpt: treating 34 bands with npw= 277 for ikpt= 3 by node 2
|
|
_setup2: Arith. and geom. avg. npw (full set) are 270.500 270.474
|
|
|
|
- ( number of procs used in dmft ) = 4
|
|
|
|
|
|
******************************************
|
|
DFT+DMFT Method is used
|
|
******************************************
|
|
|
|
DMFT uses the Hubbard one solver
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 2, nline: 10, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
(Edmft 1 0.00727253725)
|
|
(Edmft 2 0.00963528567)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- polarization spin component 1
|
|
0.90250 -0.01158 0.00099 -0.01158 0.00000
|
|
-0.01158 0.90250 0.00049 0.01158 -0.00086
|
|
0.00099 0.00049 0.82955 0.00049 0.00000
|
|
-0.01158 0.01158 0.00049 0.90250 0.00086
|
|
0.00000 -0.00086 0.00000 0.00086 0.82955
|
|
|
|
-- polarization spin component 2
|
|
0.90250 -0.01158 0.00099 -0.01158 0.00000
|
|
-0.01158 0.90250 0.00049 0.01158 -0.00086
|
|
0.00099 0.00049 0.82955 0.00049 0.00000
|
|
-0.01158 0.01158 0.00049 0.90250 0.00086
|
|
0.00000 -0.00086 0.00000 0.00086 0.82955
|
|
|
|
-------> For Correlated Atom 2
|
|
|
|
-- polarization spin component 1
|
|
0.90250 -0.01158 0.00099 -0.01158 0.00000
|
|
-0.01158 0.90250 0.00049 0.01158 -0.00086
|
|
0.00099 0.00049 0.82955 0.00049 0.00000
|
|
-0.01158 0.01158 0.00049 0.90250 0.00086
|
|
0.00000 -0.00086 0.00000 0.00086 0.82955
|
|
|
|
-- polarization spin component 2
|
|
0.90250 -0.01158 0.00099 -0.01158 -0.00000
|
|
-0.01158 0.90250 0.00049 0.01158 -0.00086
|
|
0.00099 0.00049 0.82955 0.00049 -0.00000
|
|
-0.01158 0.01158 0.00049 0.90250 0.00086
|
|
-0.00000 -0.00086 0.00000 0.00086 0.82955
|
|
|
|
ETOT 1 -370.69861112674 -3.71E+02 7.37E-29 1.69E+00 0.000
|
|
(Edmft 3 0.00851828916)
|
|
(Edmft 4 0.00842684385)
|
|
|
|
== The DFT+DMFT occupation matrix for correlated electrons is ==
|
|
|
|
-------> For Correlated Atom 1
|
|
|
|
-- polarization spin component 1
|
|
0.68371 0.01803 0.00960 0.01803 -0.00000
|
|
0.01803 0.68371 0.00480 -0.01803 -0.00831
|
|
0.00960 0.00480 0.94147 0.00480 0.00000
|
|
0.01803 -0.01803 0.00480 0.68371 0.00831
|
|
-0.00000 -0.00831 0.00000 0.00831 0.94147
|
|
|
|
-- polarization spin component 2
|
|
0.68371 0.01803 0.00960 0.01803 -0.00000
|
|
0.01803 0.68371 0.00480 -0.01803 -0.00831
|
|
0.00960 0.00480 0.94147 0.00480 0.00000
|
|
0.01803 -0.01803 0.00480 0.68371 0.00831
|
|
-0.00000 -0.00831 0.00000 0.00831 0.94147
|
|
|
|
-------> For Correlated Atom 2
|
|
|
|
-- polarization spin component 1
|
|
0.68371 0.01803 0.00960 0.01803 -0.00000
|
|
0.01803 0.68371 0.00480 -0.01803 -0.00831
|
|
0.00960 0.00480 0.94147 0.00480 0.00000
|
|
0.01803 -0.01803 0.00480 0.68371 0.00831
|
|
-0.00000 -0.00831 0.00000 0.00831 0.94147
|
|
|
|
-- polarization spin component 2
|
|
0.68371 0.01803 0.00960 0.01803 -0.00000
|
|
0.01803 0.68371 0.00480 -0.01803 -0.00831
|
|
0.00960 0.00480 0.94147 0.00480 0.00000
|
|
0.01803 -0.01803 0.00480 0.68371 0.00831
|
|
-0.00000 -0.00831 0.00000 0.00831 0.94147
|
|
|
|
ETOT 2 -370.64885155980 4.98E-02 1.36E-16 2.65E+01 0.000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.38874003E-02 sigma(3 2)= 2.45913268E-04
|
|
sigma(2 2)= 1.38874003E-02 sigma(3 1)= 2.45913268E-04
|
|
sigma(3 3)= 1.38874003E-02 sigma(2 1)= -2.45913268E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
density residual= 2.650E+01 exceeds tolvrs= 1.000E-15
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.9635000, 3.9635000, ]
|
|
- [ 3.9635000, 0.0000000, 3.9635000, ]
|
|
- [ 7.9270000, 7.9270000, 0.0000000, ]
|
|
lattice_lengths: [ 5.60524, 5.60524, 11.21047, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.4905575E+02
|
|
convergence: {deltae: 4.976E-02, res2: 2.650E+01, residm: 1.362E-16, diffor: 0.000E+00, }
|
|
etotal : -3.70648852E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.22997451E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.38874003E-02, -2.45913268E-04, 2.45913268E-04, ]
|
|
- [ -2.45913268E-04, 1.38874003E-02, 2.45913268E-04, ]
|
|
- [ 2.45913268E-04, 2.45913268E-04, 1.38874003E-02, ]
|
|
pressure_GPa: -4.0858E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
|
|
- [ -1.9935E-17, 1.9935E-17, 5.0000E-01, Ni]
|
|
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
|
|
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.30000 8.190466 8.190466 16.380932 -0.000000
|
|
2 2.30000 8.190466 8.190466 16.380932 -0.000000
|
|
3 1.21105 2.005534 2.005534 4.011069 -0.000000
|
|
4 1.21105 2.005534 2.005534 4.011069 -0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 20.392001 20.392001 40.784002 -0.000000
|
|
Total magnetization (from the atomic spheres): -0.000000
|
|
Total magnetization (exact up - dn): -0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 22.031891680000662
|
|
Compensation charge over fine fft grid = 21.371432838842470
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.87274 -0.95580 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00060 -0.00060 0.00000 -0.00060 0.00000
|
|
-0.95580 -0.56761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00020 0.00000 -0.00020 0.00000
|
|
0.00000 0.00000 -2.29941 -0.00054 0.00054 -0.51248 -0.00014 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00054 -2.29941 -0.00054 -0.00014 -0.51248 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00054 -0.00054 -2.29941 0.00014 -0.00014 -0.51248 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.51248 -0.00014 0.00014 -0.32036 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00014 -0.51248 -0.00014 -0.00005 -0.32036 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00014 -0.00014 -0.51248 0.00005 -0.00005 -0.32036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00060 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37276 -0.00045 -0.00028 -0.00045 0.00000
|
|
-0.00060 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.37276 -0.00014 0.00045 0.00024
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00014 -0.37594 -0.00014 0.00000
|
|
-0.00060 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 0.00045 -0.00014 -0.37276 -0.00024
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00000 -0.00024 -0.37594
|
|
max. value= 2.87E+00, min. value= 0.00E+00
|
|
Atom # 1 - Spin component 2
|
|
-2.87274 -0.95580 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00060 -0.00060 0.00000 -0.00060 0.00000
|
|
-0.95580 -0.56761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00020 0.00000 -0.00020 0.00000
|
|
0.00000 0.00000 -2.29941 -0.00054 0.00054 -0.51248 -0.00014 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00054 -2.29941 -0.00054 -0.00014 -0.51248 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00054 -0.00054 -2.29941 0.00014 -0.00014 -0.51248 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.51248 -0.00014 0.00014 -0.32036 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00014 -0.51248 -0.00014 -0.00005 -0.32036 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00014 -0.00014 -0.51248 0.00005 -0.00005 -0.32036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00060 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37276 -0.00045 -0.00028 -0.00045 0.00000
|
|
-0.00060 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.37276 -0.00014 0.00045 0.00024
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00014 -0.37594 -0.00014 0.00000
|
|
-0.00060 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 0.00045 -0.00014 -0.37276 -0.00024
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00000 -0.00024 -0.37594
|
|
max. value= 2.87E+00, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 1
|
|
-2.87274 -0.95580 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00060 -0.00060 0.00000 -0.00060 0.00000
|
|
-0.95580 -0.56761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00020 0.00000 -0.00020 0.00000
|
|
0.00000 0.00000 -2.29941 -0.00054 0.00054 -0.51248 -0.00014 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00054 -2.29941 -0.00054 -0.00014 -0.51248 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00054 -0.00054 -2.29941 0.00014 -0.00014 -0.51248 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.51248 -0.00014 0.00014 -0.32036 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00014 -0.51248 -0.00014 -0.00005 -0.32036 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00014 -0.00014 -0.51248 0.00005 -0.00005 -0.32036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00060 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37276 -0.00045 -0.00028 -0.00045 0.00000
|
|
-0.00060 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.37276 -0.00014 0.00045 0.00024
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00014 -0.37594 -0.00014 0.00000
|
|
-0.00060 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 0.00045 -0.00014 -0.37276 -0.00024
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00000 -0.00024 -0.37594
|
|
max. value= 2.87E+00, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 2
|
|
-2.87274 -0.95580 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00060 -0.00060 0.00000 -0.00060 0.00000
|
|
-0.95580 -0.56761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00020 0.00000 -0.00020 0.00000
|
|
0.00000 0.00000 -2.29941 -0.00054 0.00054 -0.51248 -0.00014 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00054 -2.29941 -0.00054 -0.00014 -0.51248 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00054 -0.00054 -2.29941 0.00014 -0.00014 -0.51248 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.51248 -0.00014 0.00014 -0.32036 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00014 -0.51248 -0.00014 -0.00005 -0.32036 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00014 -0.00014 -0.51248 0.00005 -0.00005 -0.32036 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00060 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37276 -0.00045 -0.00028 -0.00045 0.00000
|
|
-0.00060 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.37276 -0.00014 0.00045 0.00024
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00014 -0.37594 -0.00014 0.00000
|
|
-0.00060 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 0.00045 -0.00014 -0.37276 -0.00024
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00000 -0.00024 -0.37594
|
|
max. value= 2.87E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 1
|
|
0.65717 1.10761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000
|
|
1.10761 1.86377 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00000
|
|
0.00000 0.00000 -0.33767 0.00005 -0.00005 -0.39656 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 0.00005 -0.33767 0.00005 0.00006 -0.39656 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 -0.00005 0.00005 -0.33767 -0.00006 0.00006 -0.39656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.39656 0.00006 -0.00006 -0.43501 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 0.00006 -0.39656 0.00006 0.00009 -0.43501 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 -0.00006 0.00006 -0.39656 -0.00009 0.00009 -0.43501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01936 0.00001 0.00001 0.00001 0.00000 -0.01818 0.00001 0.00001 0.00001 0.00000
|
|
-0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.01936 0.00000 -0.00001 -0.00001 0.00001 -0.01818 0.00000 -0.00001 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.01939 0.00000 0.00000 0.00001 0.00000 -0.01821 0.00000 0.00000
|
|
-0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.01936 0.00001 0.00001 -0.00001 0.00000 -0.01818 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.01939 0.00000 -0.00001 0.00000 0.00001 -0.01821
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01818 0.00001 0.00001 0.00001 0.00000 -0.01671 0.00001 0.00001 0.00001 0.00000
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.01818 0.00000 -0.00001 -0.00001 0.00001 -0.01671 0.00000 -0.00001 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.01821 0.00000 0.00000 0.00001 0.00000 -0.01674 0.00000 0.00000
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.01818 0.00001 0.00001 -0.00001 0.00000 -0.01671 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.01821 0.00000 -0.00001 0.00000 0.00001 -0.01674
|
|
max. value= 1.86E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 2
|
|
0.65717 1.10761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000
|
|
1.10761 1.86377 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00000
|
|
0.00000 0.00000 -0.33767 0.00005 -0.00005 -0.39656 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 0.00005 -0.33767 0.00005 0.00006 -0.39656 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 -0.00005 0.00005 -0.33767 -0.00006 0.00006 -0.39656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.39656 0.00006 -0.00006 -0.43501 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 0.00006 -0.39656 0.00006 0.00009 -0.43501 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 -0.00006 0.00006 -0.39656 -0.00009 0.00009 -0.43501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01936 0.00001 0.00001 0.00001 0.00000 -0.01818 0.00001 0.00001 0.00001 0.00000
|
|
-0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.01936 0.00000 -0.00001 -0.00001 0.00001 -0.01818 0.00000 -0.00001 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.01939 0.00000 0.00000 0.00001 0.00000 -0.01821 0.00000 0.00000
|
|
-0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.01936 0.00001 0.00001 -0.00001 0.00000 -0.01818 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.01939 0.00000 -0.00001 0.00000 0.00001 -0.01821
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01818 0.00001 0.00001 0.00001 0.00000 -0.01671 0.00001 0.00001 0.00001 0.00000
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.01818 0.00000 -0.00001 -0.00001 0.00001 -0.01671 0.00000 -0.00001 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.01821 0.00000 0.00000 0.00001 0.00000 -0.01674 0.00000 0.00000
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.01818 0.00001 0.00001 -0.00001 0.00000 -0.01671 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.01821 0.00000 -0.00001 0.00000 0.00001 -0.01674
|
|
max. value= 1.86E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 1
|
|
0.65717 1.10761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000
|
|
1.10761 1.86377 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00000
|
|
0.00000 0.00000 -0.33767 0.00005 -0.00005 -0.39656 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 0.00005 -0.33767 0.00005 0.00006 -0.39656 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 -0.00005 0.00005 -0.33767 -0.00006 0.00006 -0.39656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.39656 0.00006 -0.00006 -0.43501 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 0.00006 -0.39656 0.00006 0.00009 -0.43501 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 -0.00006 0.00006 -0.39656 -0.00009 0.00009 -0.43501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01936 0.00001 0.00001 0.00001 0.00000 -0.01818 0.00001 0.00001 0.00001 0.00000
|
|
-0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.01936 0.00000 -0.00001 -0.00001 0.00001 -0.01818 0.00000 -0.00001 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.01939 0.00000 0.00000 0.00001 0.00000 -0.01821 0.00000 0.00000
|
|
-0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.01936 0.00001 0.00001 -0.00001 0.00000 -0.01818 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.01939 0.00000 -0.00001 0.00000 0.00001 -0.01821
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01818 0.00001 0.00001 0.00001 0.00000 -0.01671 0.00001 0.00001 0.00001 0.00000
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.01818 0.00000 -0.00001 -0.00001 0.00001 -0.01671 0.00000 -0.00001 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.01821 0.00000 0.00000 0.00001 0.00000 -0.01674 0.00000 0.00000
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.01818 0.00001 0.00001 -0.00001 0.00000 -0.01671 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.01821 0.00000 -0.00001 0.00000 0.00001 -0.01674
|
|
max. value= 1.86E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 2
|
|
0.65717 1.10761 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000
|
|
1.10761 1.86377 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00000
|
|
0.00000 0.00000 -0.33767 0.00005 -0.00005 -0.39656 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 0.00005 -0.33767 0.00005 0.00006 -0.39656 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 -0.00005 0.00005 -0.33767 -0.00006 0.00006 -0.39656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.39656 0.00006 -0.00006 -0.43501 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 0.00006 -0.39656 0.00006 0.00009 -0.43501 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 -0.00006 0.00006 -0.39656 -0.00009 0.00009 -0.43501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01936 0.00001 0.00001 0.00001 0.00000 -0.01818 0.00001 0.00001 0.00001 0.00000
|
|
-0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.01936 0.00000 -0.00001 -0.00001 0.00001 -0.01818 0.00000 -0.00001 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.01939 0.00000 0.00000 0.00001 0.00000 -0.01821 0.00000 0.00000
|
|
-0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.01936 0.00001 0.00001 -0.00001 0.00000 -0.01818 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.01939 0.00000 -0.00001 0.00000 0.00001 -0.01821
|
|
0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01818 0.00001 0.00001 0.00001 0.00000 -0.01671 0.00001 0.00001 0.00001 0.00000
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.01818 0.00000 -0.00001 -0.00001 0.00001 -0.01671 0.00000 -0.00001 -0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.01821 0.00000 0.00000 0.00001 0.00000 -0.01674 0.00000 0.00000
|
|
-0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.01818 0.00001 0.00001 -0.00001 0.00000 -0.01671 0.00001
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.01821 0.00000 -0.00001 0.00000 0.00001 -0.01674
|
|
max. value= 1.86E+00, min. value= 0.00E+00
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.99643 -0.02279 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 -0.00092 0.00000 -0.00092 0.00000
|
|
-0.02279 0.13918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00199 0.00199 0.00000 0.00199 0.00000
|
|
0.00000 0.00000 0.84679 0.00041 -0.00041 0.22200 -0.00035 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00041 0.84679 0.00041 -0.00035 0.22200 -0.00035 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00041 0.00041 0.84679 0.00035 -0.00035 0.22200 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22200 -0.00035 0.00035 0.14588 -0.00166 0.00166 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00035 0.22200 -0.00035 -0.00166 0.14588 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00035 -0.00035 0.22200 0.00166 -0.00166 0.14588 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00092 -0.00199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65517 0.01734 0.01059 0.01734 0.00000
|
|
-0.00092 0.00199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01734 0.65517 0.00530 -0.01734 -0.00917
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01059 0.00530 0.90017 0.00530 0.00000
|
|
-0.00092 0.00199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01734 -0.01734 0.00530 0.65517 0.00917
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00917 0.00000 0.00917 0.90017
|
|
max. value= 9.96E-01, min. value= 0.00E+00
|
|
Atom # 1 - Spin component 2
|
|
0.99643 -0.02279 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 -0.00092 0.00000 -0.00092 0.00000
|
|
-0.02279 0.13918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00199 0.00199 0.00000 0.00199 0.00000
|
|
0.00000 0.00000 0.84679 0.00041 -0.00041 0.22200 -0.00035 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00041 0.84679 0.00041 -0.00035 0.22200 -0.00035 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00041 0.00041 0.84679 0.00035 -0.00035 0.22200 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22200 -0.00035 0.00035 0.14588 -0.00166 0.00166 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00035 0.22200 -0.00035 -0.00166 0.14588 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00035 -0.00035 0.22200 0.00166 -0.00166 0.14588 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00092 -0.00199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65517 0.01734 0.01059 0.01734 0.00000
|
|
-0.00092 0.00199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01734 0.65517 0.00530 -0.01734 -0.00917
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01059 0.00530 0.90017 0.00530 0.00000
|
|
-0.00092 0.00199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01734 -0.01734 0.00530 0.65517 0.00917
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00917 0.00000 0.00917 0.90017
|
|
max. value= 9.96E-01, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 1
|
|
0.99643 -0.02279 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 -0.00092 0.00000 -0.00092 0.00000
|
|
-0.02279 0.13918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00199 0.00199 0.00000 0.00199 0.00000
|
|
0.00000 0.00000 0.84679 0.00041 -0.00041 0.22200 -0.00035 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00041 0.84679 0.00041 -0.00035 0.22200 -0.00035 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00041 0.00041 0.84679 0.00035 -0.00035 0.22200 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22200 -0.00035 0.00035 0.14588 -0.00166 0.00166 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00035 0.22200 -0.00035 -0.00166 0.14588 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00035 -0.00035 0.22200 0.00166 -0.00166 0.14588 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00092 -0.00199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65517 0.01734 0.01059 0.01734 0.00000
|
|
-0.00092 0.00199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01734 0.65517 0.00530 -0.01734 -0.00917
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01059 0.00530 0.90017 0.00530 0.00000
|
|
-0.00092 0.00199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01734 -0.01734 0.00530 0.65517 0.00917
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00917 0.00000 0.00917 0.90017
|
|
max. value= 9.96E-01, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 2
|
|
0.99643 -0.02279 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00092 -0.00092 0.00000 -0.00092 0.00000
|
|
-0.02279 0.13918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00199 0.00199 0.00000 0.00199 0.00000
|
|
0.00000 0.00000 0.84679 0.00041 -0.00041 0.22200 -0.00035 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00041 0.84679 0.00041 -0.00035 0.22200 -0.00035 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00041 0.00041 0.84679 0.00035 -0.00035 0.22200 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.22200 -0.00035 0.00035 0.14588 -0.00166 0.00166 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00035 0.22200 -0.00035 -0.00166 0.14588 -0.00166 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00035 -0.00035 0.22200 0.00166 -0.00166 0.14588 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00092 -0.00199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65517 0.01734 0.01059 0.01734 0.00000
|
|
-0.00092 0.00199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01734 0.65517 0.00530 -0.01734 -0.00917
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01059 0.00530 0.90017 0.00530 0.00000
|
|
-0.00092 0.00199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01734 -0.01734 0.00530 0.65517 0.00917
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00917 0.00000 0.00917 0.90017
|
|
max. value= 9.96E-01, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 1
|
|
1.20552 -0.10285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00972 -0.00972 0.00000 -0.00972 0.00000 -0.01006 0.01006 0.00000 0.01006 0.00000
|
|
-0.10285 0.04475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00420 0.00420 0.00000 0.00420 0.00000 0.00430 -0.00430 0.00000 -0.00430 0.00000
|
|
0.00000 0.00000 2.30976 -0.01439 0.01439 -0.72537 0.00496 -0.00496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.01439 2.30976 -0.01439 0.00496 -0.72537 0.00496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.01439 -0.01439 2.30976 -0.00496 0.00496 -0.72537 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.72537 0.00496 -0.00496 0.24055 -0.00257 0.00257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00496 -0.72537 0.00496 -0.00257 0.24055 -0.00257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00496 0.00496 -0.72537 0.00257 -0.00257 0.24055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00972 -0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.15281 0.01148 0.00510 0.01148 0.00000 -0.14922 -0.01178 -0.00529 -0.01178 0.00000
|
|
-0.00972 0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01148 0.15281 0.00255 -0.01148 -0.00441 -0.01178 -0.14922 -0.00265 0.01178 0.00458
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00510 0.00255 0.38561 0.00255 0.00000 -0.00575 -0.00287 -0.41734 -0.00287 0.00000
|
|
-0.00972 0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01148 -0.01148 0.00255 0.15281 0.00441 -0.01178 0.01178 -0.00265 -0.14922 -0.00458
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00441 0.00000 0.00441 0.38561 0.00000 0.00498 0.00000 -0.00498 -0.41734
|
|
-0.01006 0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14922 -0.01178 -0.00575 -0.01178 0.00000 0.14680 0.01209 0.00599 0.01209 0.00000
|
|
0.01006 -0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01178 -0.14922 -0.00287 0.01178 0.00498 0.01209 0.14680 0.00299 -0.01209 -0.00518
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00529 -0.00265 -0.41734 -0.00265 0.00000 0.00599 0.00299 0.45359 0.00299 0.00000
|
|
0.01006 -0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01178 0.01178 -0.00287 -0.14922 -0.00498 0.01209 -0.01209 0.00299 0.14680 0.00518
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00458 0.00000 -0.00458 -0.41734 0.00000 -0.00518 0.00000 0.00518 0.45359
|
|
max. value= 2.31E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 2
|
|
1.20552 -0.10285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00972 -0.00972 0.00000 -0.00972 0.00000 -0.01006 0.01006 0.00000 0.01006 0.00000
|
|
-0.10285 0.04475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00420 0.00420 0.00000 0.00420 0.00000 0.00430 -0.00430 0.00000 -0.00430 0.00000
|
|
0.00000 0.00000 2.30976 -0.01439 0.01439 -0.72537 0.00496 -0.00496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.01439 2.30976 -0.01439 0.00496 -0.72537 0.00496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.01439 -0.01439 2.30976 -0.00496 0.00496 -0.72537 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.72537 0.00496 -0.00496 0.24055 -0.00257 0.00257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00496 -0.72537 0.00496 -0.00257 0.24055 -0.00257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00496 0.00496 -0.72537 0.00257 -0.00257 0.24055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00972 -0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.15281 0.01148 0.00510 0.01148 0.00000 -0.14922 -0.01178 -0.00529 -0.01178 0.00000
|
|
-0.00972 0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01148 0.15281 0.00255 -0.01148 -0.00441 -0.01178 -0.14922 -0.00265 0.01178 0.00458
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00510 0.00255 0.38561 0.00255 0.00000 -0.00575 -0.00287 -0.41734 -0.00287 0.00000
|
|
-0.00972 0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01148 -0.01148 0.00255 0.15281 0.00441 -0.01178 0.01178 -0.00265 -0.14922 -0.00458
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00441 0.00000 0.00441 0.38561 0.00000 0.00498 0.00000 -0.00498 -0.41734
|
|
-0.01006 0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14922 -0.01178 -0.00575 -0.01178 0.00000 0.14680 0.01209 0.00599 0.01209 0.00000
|
|
0.01006 -0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01178 -0.14922 -0.00287 0.01178 0.00498 0.01209 0.14680 0.00299 -0.01209 -0.00518
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00529 -0.00265 -0.41734 -0.00265 0.00000 0.00599 0.00299 0.45359 0.00299 0.00000
|
|
0.01006 -0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01178 0.01178 -0.00287 -0.14922 -0.00498 0.01209 -0.01209 0.00299 0.14680 0.00518
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00458 0.00000 -0.00458 -0.41734 0.00000 -0.00518 0.00000 0.00518 0.45359
|
|
max. value= 2.31E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 1
|
|
1.20552 -0.10285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00972 -0.00972 0.00000 -0.00972 0.00000 -0.01006 0.01006 0.00000 0.01006 0.00000
|
|
-0.10285 0.04475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00420 0.00420 0.00000 0.00420 0.00000 0.00430 -0.00430 0.00000 -0.00430 0.00000
|
|
0.00000 0.00000 2.30976 -0.01439 0.01439 -0.72537 0.00496 -0.00496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.01439 2.30976 -0.01439 0.00496 -0.72537 0.00496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.01439 -0.01439 2.30976 -0.00496 0.00496 -0.72537 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.72537 0.00496 -0.00496 0.24055 -0.00257 0.00257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00496 -0.72537 0.00496 -0.00257 0.24055 -0.00257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00496 0.00496 -0.72537 0.00257 -0.00257 0.24055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00972 -0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.15281 0.01148 0.00510 0.01148 0.00000 -0.14922 -0.01178 -0.00529 -0.01178 0.00000
|
|
-0.00972 0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01148 0.15281 0.00255 -0.01148 -0.00441 -0.01178 -0.14922 -0.00265 0.01178 0.00458
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00510 0.00255 0.38561 0.00255 0.00000 -0.00575 -0.00287 -0.41734 -0.00287 0.00000
|
|
-0.00972 0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01148 -0.01148 0.00255 0.15281 0.00441 -0.01178 0.01178 -0.00265 -0.14922 -0.00458
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00441 0.00000 0.00441 0.38561 0.00000 0.00498 0.00000 -0.00498 -0.41734
|
|
-0.01006 0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14922 -0.01178 -0.00575 -0.01178 0.00000 0.14680 0.01209 0.00599 0.01209 0.00000
|
|
0.01006 -0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01178 -0.14922 -0.00287 0.01178 0.00498 0.01209 0.14680 0.00299 -0.01209 -0.00518
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00529 -0.00265 -0.41734 -0.00265 0.00000 0.00599 0.00299 0.45359 0.00299 0.00000
|
|
0.01006 -0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01178 0.01178 -0.00287 -0.14922 -0.00498 0.01209 -0.01209 0.00299 0.14680 0.00518
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00458 0.00000 -0.00458 -0.41734 0.00000 -0.00518 0.00000 0.00518 0.45359
|
|
max. value= 2.31E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 2
|
|
1.20552 -0.10285 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00972 -0.00972 0.00000 -0.00972 0.00000 -0.01006 0.01006 0.00000 0.01006 0.00000
|
|
-0.10285 0.04475 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00420 0.00420 0.00000 0.00420 0.00000 0.00430 -0.00430 0.00000 -0.00430 0.00000
|
|
0.00000 0.00000 2.30976 -0.01439 0.01439 -0.72537 0.00496 -0.00496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.01439 2.30976 -0.01439 0.00496 -0.72537 0.00496 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.01439 -0.01439 2.30976 -0.00496 0.00496 -0.72537 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.72537 0.00496 -0.00496 0.24055 -0.00257 0.00257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00496 -0.72537 0.00496 -0.00257 0.24055 -0.00257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00496 0.00496 -0.72537 0.00257 -0.00257 0.24055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00972 -0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.15281 0.01148 0.00510 0.01148 0.00000 -0.14922 -0.01178 -0.00529 -0.01178 0.00000
|
|
-0.00972 0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01148 0.15281 0.00255 -0.01148 -0.00441 -0.01178 -0.14922 -0.00265 0.01178 0.00458
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00510 0.00255 0.38561 0.00255 0.00000 -0.00575 -0.00287 -0.41734 -0.00287 0.00000
|
|
-0.00972 0.00420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01148 -0.01148 0.00255 0.15281 0.00441 -0.01178 0.01178 -0.00265 -0.14922 -0.00458
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00441 0.00000 0.00441 0.38561 0.00000 0.00498 0.00000 -0.00498 -0.41734
|
|
-0.01006 0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14922 -0.01178 -0.00575 -0.01178 0.00000 0.14680 0.01209 0.00599 0.01209 0.00000
|
|
0.01006 -0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01178 -0.14922 -0.00287 0.01178 0.00498 0.01209 0.14680 0.00299 -0.01209 -0.00518
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00529 -0.00265 -0.41734 -0.00265 0.00000 0.00599 0.00299 0.45359 0.00299 0.00000
|
|
0.01006 -0.00430 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01178 0.01178 -0.00287 -0.14922 -0.00498 0.01209 -0.01209 0.00299 0.14680 0.00518
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00458 0.00000 -0.00458 -0.41734 0.00000 -0.00518 0.00000 0.00518 0.45359
|
|
max. value= 2.31E+00, min. value= 0.00E+00
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.65517 0.01734 0.01059 0.01734 0.00000
|
|
0.01734 0.65517 0.00530 -0.01734 -0.00917
|
|
0.01059 0.00530 0.90017 0.00530 0.00000
|
|
0.01734 -0.01734 0.00530 0.65517 0.00917
|
|
0.00000 -0.00917 0.00000 0.00917 0.90017
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.65517 0.01734 0.01059 0.01734 0.00000
|
|
0.01734 0.65517 0.00530 -0.01734 -0.00917
|
|
0.01059 0.00530 0.90017 0.00530 0.00000
|
|
0.01734 -0.01734 0.00530 0.65517 0.00917
|
|
0.00000 -0.00917 0.00000 0.00917 0.90017
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
0.65517 0.01734 0.01059 0.01734 0.00000
|
|
0.01734 0.65517 0.00530 -0.01734 -0.00917
|
|
0.01059 0.00530 0.90017 0.00530 0.00000
|
|
0.01734 -0.01734 0.00530 0.65517 0.00917
|
|
0.00000 -0.00917 0.00000 0.00917 0.90017
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
0.65517 0.01734 0.01059 0.01734 0.00000
|
|
0.01734 0.65517 0.00530 -0.01734 -0.00917
|
|
0.01059 0.00530 0.90017 0.00530 0.00000
|
|
0.01734 -0.01734 0.00530 0.65517 0.00917
|
|
0.00000 -0.00917 0.00000 0.00917 0.90017
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
(This is PAW atomic orbital occupations)
|
|
(For Wannier orbital occupations, refer to DFT+DMFT occupations above)
|
|
Atom 1. Occ. for lpawu and for spin 1 = 3.47575
|
|
Atom 1. Occ. for lpawu and for spin 2 = 3.47575
|
|
=> On atom 1, local Mag. for lpawu is 0.000000
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.60470 0.01600 0.00978 0.01600 0.00000
|
|
0.01600 0.60470 0.00489 -0.01600 -0.00847
|
|
0.00978 0.00489 0.83083 0.00489 0.00000
|
|
0.01600 -0.01600 0.00489 0.60470 0.00847
|
|
0.00000 -0.00847 0.00000 0.00847 0.83083
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.60470 0.01600 0.00978 0.01600 0.00000
|
|
0.01600 0.60470 0.00489 -0.01600 -0.00847
|
|
0.00978 0.00489 0.83083 0.00489 0.00000
|
|
0.01600 -0.01600 0.00489 0.60470 0.00847
|
|
0.00000 -0.00847 0.00000 0.00847 0.83083
|
|
|
|
|
|
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
|
|
|
|
(This is PAW atomic orbital occupations)
|
|
(For Wannier orbital occupations, refer to DFT+DMFT occupations above)
|
|
Atom 2. Occ. for lpawu and for spin 1 = 3.47575
|
|
Atom 2. Occ. for lpawu and for spin 2 = 3.47575
|
|
=> On atom 2, local Mag. for lpawu is 0.000000
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.60470 0.01600 0.00978 0.01600 0.00000
|
|
0.01600 0.60470 0.00489 -0.01600 -0.00847
|
|
0.00978 0.00489 0.83083 0.00489 0.00000
|
|
0.01600 -0.01600 0.00489 0.60470 0.00847
|
|
0.00000 -0.00847 0.00000 0.00847 0.83083
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.60470 0.01600 0.00978 0.01600 0.00000
|
|
0.01600 0.60470 0.00489 -0.01600 -0.00847
|
|
0.00978 0.00489 0.83083 0.00489 0.00000
|
|
0.01600 -0.01600 0.00489 0.60470 0.00847
|
|
0.00000 -0.00847 0.00000 0.00847 0.83083
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.808E-19; max= 13.623E-17
|
|
0.2500 0.2500 0.2500 1 7.63675E-17 kpt; spin; max resid(k); each band:
|
|
4.46E-19 1.54E-20 3.57E-21 1.68E-22 4.24E-21 4.37E-22 6.28E-22 8.86E-22
|
|
2.43E-20 5.40E-21 5.34E-22 8.12E-21 1.50E-21 1.20E-23 6.01E-20 1.62E-21
|
|
6.20E-21 1.81E-23 1.49E-19 3.82E-21 5.05E-23 2.37E-25 2.57E-19 4.42E-20
|
|
4.37E-20 1.70E-21 3.03E-19 4.28E-18 1.68E-19 2.89E-18 1.82E-17 1.85E-17
|
|
4.28E-18 7.64E-17
|
|
-0.2500 0.2500 0.2500 1 4.84192E-17 kpt; spin; max resid(k); each band:
|
|
3.27E-20 2.38E-20 1.91E-21 1.96E-21 8.42E-22 7.70E-22 1.40E-21 1.52E-21
|
|
1.03E-20 5.18E-21 1.12E-21 2.98E-21 1.50E-21 5.50E-21 6.02E-21 7.65E-21
|
|
1.87E-21 3.01E-21 4.76E-21 3.68E-21 9.56E-21 6.50E-21 5.81E-21 1.18E-20
|
|
5.80E-20 2.57E-19 3.99E-19 2.51E-19 3.40E-19 2.80E-19 6.04E-19 2.23E-18
|
|
4.22E-18 4.84E-17
|
|
-0.2500 -0.2500 0.2500 1 1.36228E-16 kpt; spin; max resid(k); each band:
|
|
1.15E-19 5.64E-19 4.99E-21 1.53E-21 8.83E-21 1.42E-22 3.27E-21 2.98E-21
|
|
2.15E-20 3.43E-20 1.26E-20 2.72E-21 6.37E-22 4.94E-20 2.04E-21 9.79E-23
|
|
9.98E-21 1.12E-24 5.79E-21 1.95E-21 7.40E-25 1.25E-18 2.29E-24 2.33E-20
|
|
5.19E-19 2.11E-20 4.06E-20 8.00E-18 1.25E-19 4.51E-17 3.65E-18 1.36E-16
|
|
1.63E-17 4.72E-19
|
|
0.2500 0.2500 0.2500 2 7.63675E-17 kpt; spin; max resid(k); each band:
|
|
4.46E-19 1.54E-20 3.57E-21 1.68E-22 4.24E-21 4.37E-22 6.28E-22 8.86E-22
|
|
2.43E-20 5.40E-21 5.34E-22 8.12E-21 1.50E-21 1.20E-23 6.01E-20 1.62E-21
|
|
6.20E-21 1.81E-23 1.49E-19 3.82E-21 5.05E-23 2.36E-25 2.57E-19 4.42E-20
|
|
4.37E-20 1.70E-21 3.03E-19 4.28E-18 1.68E-19 2.89E-18 1.82E-17 1.85E-17
|
|
4.28E-18 7.64E-17
|
|
-0.2500 0.2500 0.2500 2 4.84192E-17 kpt; spin; max resid(k); each band:
|
|
3.27E-20 2.38E-20 1.91E-21 1.96E-21 8.42E-22 7.70E-22 1.40E-21 1.52E-21
|
|
1.03E-20 5.18E-21 1.12E-21 2.98E-21 1.50E-21 5.50E-21 6.02E-21 7.65E-21
|
|
1.87E-21 3.01E-21 4.76E-21 3.68E-21 9.56E-21 6.50E-21 5.81E-21 1.18E-20
|
|
5.80E-20 2.57E-19 3.99E-19 2.51E-19 3.40E-19 2.80E-19 6.04E-19 2.23E-18
|
|
4.22E-18 4.84E-17
|
|
-0.2500 -0.2500 0.2500 2 1.36228E-16 kpt; spin; max resid(k); each band:
|
|
1.15E-19 5.64E-19 4.99E-21 1.53E-21 8.83E-21 1.42E-22 3.27E-21 2.98E-21
|
|
2.15E-20 3.43E-20 1.26E-20 2.72E-21 6.37E-22 4.94E-20 2.04E-21 9.79E-23
|
|
9.98E-21 1.12E-24 5.79E-21 1.95E-21 7.39E-25 1.25E-18 2.29E-24 2.33E-20
|
|
5.19E-19 2.11E-20 4.06E-20 8.00E-18 1.25E-19 4.51E-17 3.65E-18 1.36E-16
|
|
1.63E-17 4.72E-19
|
|
reduced coordinates (array xred) for 4 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
-0.000000000000 0.000000000000 0.500000000000
|
|
0.500000000000 0.500000000000 0.250000000000
|
|
0.500000000000 0.500000000000 0.750000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.09739386624646 2.09739386624646 -0.00000000000000
|
|
3 2.09739386624646 2.09739386624646 2.09739386624646
|
|
4 4.19478773249293 4.19478773249293 2.09739386624647
|
|
length scales= 7.927000000000 7.927000000000 7.927000000000 bohr
|
|
= 4.194787732493 4.194787732493 4.194787732493 angstroms
|
|
prteigrs : about to open file t91_MPI4o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.22300 Average Vxc (hartree)= -0.52134
|
|
Magnetization (Bohr magneton)= 2.91668911E-09
|
|
Total spin up = 2.40000000E+01 Total spin down = 2.40000000E+01
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN UP:
|
|
kpt# 1, nband= 34, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.50477 -3.49843 -2.10427 -2.10390 -2.10038 -2.09996 -2.09575 -2.08458
|
|
-0.55445 -0.52582 -0.04201 -0.01448 -0.00084 0.01123 0.03561 0.04216
|
|
0.14402 0.17214 0.17785 0.18819 0.19142 0.19892 0.21023 0.21620
|
|
0.22942 0.26571 0.39221 0.59367 0.62484 0.71610 0.77505 0.89861
|
|
0.92361 0.94417
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99901 0.99903 0.99665 0.99787 0.99662 0.98497 0.99439 0.99494
|
|
0.78315 0.79778 0.71046 0.72366 0.93700 0.70190 0.97849 0.70031
|
|
0.87757 0.39801 0.00349 0.00236 0.00118 0.00201 0.00208 0.00128
|
|
0.00097 0.00145
|
|
kpt# 2, nband= 34, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.50231 -3.49986 -2.10439 -2.09930 -2.09813 -2.09557 -2.09484 -2.09257
|
|
-0.53201 -0.52552 -0.05041 -0.02799 -0.00384 0.00451 0.01340 0.01380
|
|
0.16375 0.16730 0.19135 0.19921 0.19927 0.21181 0.21415 0.21802
|
|
0.24343 0.25081 0.52773 0.56093 0.65919 0.66779 0.70361 0.74683
|
|
0.90025 0.91051
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99902 0.99902 0.99741 0.99692 0.99558 0.99651 0.99756 0.99555
|
|
0.76457 0.76655 0.69068 0.72209 0.71791 0.76453 0.81465 0.94021
|
|
0.95989 0.93700 0.00214 0.00100 0.00188 0.00166 0.00233 0.00171
|
|
0.00109 0.00107
|
|
kpt# 3, nband= 34, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-3.50477 -3.50317 -2.10700 -2.10440 -2.10309 -2.10102 -2.09917 -2.09654
|
|
-0.54416 -0.53856 -0.04303 -0.04048 0.01470 0.02550 0.02578 0.04220
|
|
0.12956 0.16667 0.17209 0.18374 0.19084 0.19522 0.20028 0.20507
|
|
0.22053 0.23552 0.43243 0.48781 0.71518 0.72662 0.76771 0.82621
|
|
0.92897 0.94847
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99902 0.99902 0.99861 0.99711 0.99826 0.99459 0.99297 0.99746
|
|
0.80681 0.75968 0.76779 0.72137 0.91669 0.69058 0.77195 0.92328
|
|
0.95168 0.97549 0.00148 0.00317 0.00216 0.00154 0.00193 0.00127
|
|
0.00115 0.00125
|
|
Eigenvalues (hartree) for nkpt= 3 k points, SPIN DOWN:
|
|
kpt# 1, nband= 34, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.50477 -3.49843 -2.10427 -2.10390 -2.10038 -2.09996 -2.09575 -2.08458
|
|
-0.55445 -0.52582 -0.04201 -0.01448 -0.00084 0.01123 0.03561 0.04216
|
|
0.14402 0.17214 0.17785 0.18819 0.19142 0.19892 0.21023 0.21620
|
|
0.22942 0.26571 0.39221 0.59367 0.62484 0.71610 0.77505 0.89861
|
|
0.92361 0.94417
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99901 0.99903 0.99665 0.99787 0.99662 0.98497 0.99439 0.99494
|
|
0.78315 0.79778 0.71046 0.72366 0.93700 0.70190 0.97849 0.70031
|
|
0.87757 0.39801 0.00349 0.00236 0.00118 0.00201 0.00208 0.00128
|
|
0.00097 0.00145
|
|
kpt# 2, nband= 34, wtk= 0.50000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-3.50231 -3.49986 -2.10439 -2.09930 -2.09813 -2.09557 -2.09484 -2.09257
|
|
-0.53201 -0.52552 -0.05041 -0.02799 -0.00384 0.00451 0.01340 0.01380
|
|
0.16375 0.16730 0.19135 0.19921 0.19927 0.21181 0.21415 0.21802
|
|
0.24343 0.25081 0.52773 0.56093 0.65919 0.66779 0.70361 0.74683
|
|
0.90025 0.91051
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99902 0.99902 0.99741 0.99692 0.99558 0.99651 0.99756 0.99555
|
|
0.76457 0.76655 0.69068 0.72209 0.71791 0.76453 0.81465 0.94021
|
|
0.95989 0.93700 0.00214 0.00100 0.00188 0.00166 0.00233 0.00171
|
|
0.00109 0.00107
|
|
kpt# 3, nband= 34, wtk= 0.25000, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-3.50477 -3.50317 -2.10700 -2.10440 -2.10309 -2.10102 -2.09917 -2.09654
|
|
-0.54416 -0.53856 -0.04303 -0.04048 0.01470 0.02550 0.02578 0.04220
|
|
0.12956 0.16667 0.17209 0.18374 0.19084 0.19522 0.20028 0.20507
|
|
0.22053 0.23552 0.43243 0.48781 0.71518 0.72662 0.76771 0.82621
|
|
0.92897 0.94847
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99902 0.99902 0.99861 0.99711 0.99826 0.99459 0.99297 0.99746
|
|
0.80681 0.75968 0.76779 0.72137 0.91669 0.69058 0.77195 0.92328
|
|
0.95168 0.97549 0.00148 0.00317 0.00216 0.00154 0.00193 0.00127
|
|
0.00115 0.00125
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 1.8901E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 9.8530E-03 at reduced coord. 0.2500 0.2500 0.1250
|
|
)Next minimum= 9.8530E-03 at reduced coord. 0.7500 0.7500 0.3750
|
|
Integrated= 4.8000E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250
|
|
)Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750
|
|
Integrated= 2.4000E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 9.4505E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 4.9265E-03 at reduced coord. 0.2500 0.2500 0.1250
|
|
)Next minimum= 4.9265E-03 at reduced coord. 0.7500 0.7500 0.3750
|
|
Integrated= 2.4000E+01
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 0.0000E+00 at reduced coord. 0.9583 0.9583 0.9792
|
|
)Next maximum= 0.0000E+00 at reduced coord. 0.9167 0.9583 0.9792
|
|
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next minimum= 0.0000E+00 at reduced coord. 0.0417 0.0000 0.0000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.58482149547762E+01
|
|
hartree : 5.50927901864762E+01
|
|
xc : -3.19600398205834E+01
|
|
Ewald energy : -2.37912533090452E+02
|
|
psp_core : 2.13909366386736E+01
|
|
local_psp : -1.49810064395300E+02
|
|
spherical_terms : -7.21930391960781E+01
|
|
internal : -3.69543734722488E+02
|
|
total_energy : -3.69543734722488E+02
|
|
total_energy_eV : -1.00557964185916E+04
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -3.81083137905603E+01
|
|
Ewald energy : -2.37912533090452E+02
|
|
psp_core : 2.13909366386736E+01
|
|
xc_dc : -4.50981891320582E+01
|
|
spherical_terms : -7.09207521853985E+01
|
|
internal : -3.70648851559796E+02
|
|
total_energy_dc : -3.70648851559796E+02
|
|
total_energy_dc_eV : -1.00858681770618E+04
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.38874003E-02 sigma(3 2)= 2.45913268E-04
|
|
sigma(2 2)= 1.38874003E-02 sigma(3 1)= 2.45913268E-04
|
|
sigma(3 3)= 1.38874003E-02 sigma(2 1)= -2.45913268E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.0858E+02 GPa]
|
|
- sigma(1 1)= 4.08581354E+02 sigma(3 2)= 7.23501691E+00
|
|
- sigma(2 2)= 4.08581354E+02 sigma(3 1)= 7.23501691E+00
|
|
- sigma(3 3)= 4.08581354E+02 sigma(2 1)= -7.23501691E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.9270000000E+00 7.9270000000E+00 7.9270000000E+00 Bohr
|
|
amu 5.86900000E+01 1.59994000E+01
|
|
chkprim 0
|
|
chksymbreak 0
|
|
dmatpuopt 1
|
|
dmftbandf1 0
|
|
dmftbandf2 34
|
|
dmftbandi1 0
|
|
dmftbandi2 9
|
|
dmft_iter1 0
|
|
dmft_iter2 2
|
|
dmft_nwli1 0
|
|
dmft_nwli2 20000
|
|
dmft_nwlo1 0
|
|
dmft_nwlo2 32
|
|
dmft_occnd_imag1 1
|
|
dmft_occnd_imag2 0
|
|
dmft_solv1 5
|
|
dmft_solv2 2
|
|
ecut 8.00000000E+00 Hartree
|
|
etotal1 -3.7079492844E+02
|
|
etotal2 -3.7064885156E+02
|
|
fcart1 1.1610164284E-31 1.1610164284E-31 -1.1610164284E-31
|
|
-8.2929744883E-32 -8.2929744883E-32 8.2929744883E-32
|
|
-1.6585948977E-32 -1.6585948977E-32 1.6585948977E-32
|
|
-1.6585948977E-32 -1.6585948977E-32 1.6585948977E-32
|
|
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
- fftalg 512
|
|
getwfk -1
|
|
ixc 7
|
|
jdtset 1 2
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 1.12104709E+01
|
|
lpawu 2 -1
|
|
P mkmem 2
|
|
natom 4
|
|
nband 34
|
|
ndtset 2
|
|
ngfft 16 16 32
|
|
ngfftdg 24 24 48
|
|
nkpt 3
|
|
nline1 4
|
|
nline2 10
|
|
nnsclo1 0
|
|
nnsclo2 5
|
|
nspden 2
|
|
nsppol 2
|
|
nstep1 100
|
|
nstep2 2
|
|
nsym 24
|
|
ntypat 2
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999999 0.999997 0.999990 0.999104 0.975541 0.644069
|
|
0.252432 0.000001 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999999 0.999991 0.999900 0.998609 0.990670 0.786451
|
|
0.002227 0.000036 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999998 0.999982 0.998608 0.968618
|
|
0.605253 0.000645 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999999 0.999997 0.999990 0.999104 0.975541 0.644069
|
|
0.252432 0.000001 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999999 0.999991 0.999900 0.998609 0.990670 0.786451
|
|
0.002227 0.000036 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999998 0.999982 0.998608 0.968618
|
|
0.605253 0.000645 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999008 0.999026 0.996649 0.997873
|
|
0.996618 0.984974 0.994389 0.994944 0.783145 0.797784
|
|
0.710464 0.723659 0.936998 0.701897 0.978487 0.700306
|
|
0.877572 0.398015 0.003487 0.002355 0.001182 0.002012
|
|
0.002078 0.001280 0.000965 0.001454
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999022 0.999024 0.997412 0.996919
|
|
0.995579 0.996514 0.997556 0.995553 0.764574 0.766551
|
|
0.690675 0.722094 0.717909 0.764534 0.814652 0.940206
|
|
0.959891 0.936996 0.002136 0.001003 0.001883 0.001662
|
|
0.002328 0.001707 0.001088 0.001068
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999015 0.999016 0.998615 0.997113
|
|
0.998258 0.994590 0.992969 0.997462 0.806814 0.759675
|
|
0.767786 0.721372 0.916688 0.690584 0.771952 0.923280
|
|
0.951683 0.975485 0.001478 0.003166 0.002158 0.001536
|
|
0.001931 0.001272 0.001151 0.001253
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999008 0.999026 0.996649 0.997873
|
|
0.996618 0.984974 0.994389 0.994944 0.783145 0.797784
|
|
0.710464 0.723659 0.936998 0.701897 0.978487 0.700306
|
|
0.877572 0.398015 0.003487 0.002355 0.001182 0.002012
|
|
0.002078 0.001280 0.000965 0.001454
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999022 0.999024 0.997412 0.996919
|
|
0.995579 0.996514 0.997556 0.995553 0.764574 0.766551
|
|
0.690675 0.722094 0.717909 0.764534 0.814652 0.940206
|
|
0.959891 0.936996 0.002136 0.001003 0.001883 0.001662
|
|
0.002328 0.001707 0.001088 0.001068
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999015 0.999016 0.998615 0.997113
|
|
0.998258 0.994590 0.992969 0.997462 0.806814 0.759675
|
|
0.767786 0.721372 0.916688 0.690584 0.771952 0.923280
|
|
0.951683 0.975485 0.001478 0.003166 0.002158 0.001536
|
|
0.001931 0.001272 0.001151 0.001253
|
|
occopt 3
|
|
optforces1 2
|
|
optforces2 0
|
|
- paral_atom1 1
|
|
- paral_atom2 0
|
|
pawecutdg 2.00000000E+01 Hartree
|
|
pawprtvol -1
|
|
prtvol 4
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
strten1 2.5381365567E-02 2.5381365567E-02 2.5381365567E-02
|
|
-1.8306149673E-04 -1.8306149673E-04 1.8306149673E-04
|
|
strten2 1.3887400291E-02 1.3887400291E-02 1.3887400291E-02
|
|
2.4591326799E-04 2.4591326799E-04 -2.4591326799E-04
|
|
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
|
|
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
|
|
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
|
|
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
|
|
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
|
|
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
|
|
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
|
|
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
|
|
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
|
|
tolvrs 1.00000000E-15
|
|
tsmear 3.67500000E-03 Hartree
|
|
typat 1 1 2 2
|
|
upawu1 0.00000000E+00 0.00000000E+00 Hartree
|
|
upawu2 3.00000000E-01 0.00000000E+00 Hartree
|
|
usedmft1 0
|
|
usedmft2 1
|
|
usepawu1 1
|
|
usepawu2 10
|
|
useylm 1
|
|
wtk 0.25000 0.50000 0.25000
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0973938662E+00 2.0973938662E+00 -9.5376629560E-34
|
|
2.0973938662E+00 2.0973938662E+00 2.0973938662E+00
|
|
4.1947877325E+00 4.1947877325E+00 2.0973938662E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.9635000000E+00 3.9635000000E+00 -1.8023570935E-33
|
|
3.9635000000E+00 3.9635000000E+00 3.9635000000E+00
|
|
7.9270000000E+00 7.9270000000E+00 3.9635000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-1.9935406297E-17 1.9935406297E-17 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
znucl 28.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] A self-consistent DFT + DMFT scheme in the projector augmented wave method:
|
|
- applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT + U,
|
|
- B. Amadon, J. Phys.: Condens. Matter 24 075604 (2012).
|
|
- Comment : Describes the self-consistent implementation of DFT+DMFT in PAW
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2012
|
|
-
|
|
- [2] Plane-wave based electronic structure calculations for correlated materials.
|
|
- using dynamical mean-field theory and projected local orbitals,
|
|
- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
|
|
- Phys. Rev. B 77, 205112 (2008).
|
|
- Comment: to be cited in case the computation of overlap operator for Wannier90 interface within PAW is used,
|
|
- i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] 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
|
|
-
|
|
- [6] 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
|
|
-
|
|
- [7] 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= 10.0 wall= 12.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 3 WARNINGs and 2 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 46.3 wall= 48.6
|