mirror of https://github.com/abinit/abinit.git
1951 lines
156 KiB
Plaintext
1951 lines
156 KiB
Plaintext
|
|
.Version 8.3.1 of ABINIT
|
|
.(MPI version, prepared for a x86_64_linux_gnu5.3 computer)
|
|
|
|
.Copyright (C) 1998-2025 ABINIT group .
|
|
ABINIT comes with ABSOLUTELY NO WARRANTY.
|
|
It is free software, and you are welcome to redistribute it
|
|
under certain conditions (GNU General Public License,
|
|
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
|
|
|
|
ABINIT is a project of the Universite Catholique de Louvain,
|
|
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
|
|
Please read https://docs.abinit.org/theory/acknowledgments for suggested
|
|
acknowledgments of the ABINIT effort.
|
|
For more information, see https://www.abinit.org .
|
|
|
|
.Starting date : Wed 1 Mar 2017.
|
|
- ( at 13h27 )
|
|
|
|
- input file -> t99.in
|
|
- output file -> t99_MPI4.out
|
|
- root for input files -> t99_MPI4i
|
|
- root for output files -> t99_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 = 3
|
|
mpw = 139 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 13.613 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.435 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 = 3
|
|
mpw = 139 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 15.199 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.435 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 =312 , wfoptalg0 = 10
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
- iomode 1
|
|
acell 7.9270000000E+00 7.9270000000E+00 7.9270000000E+00 Bohr
|
|
amu 5.86900000E+01 1.59994000E+01
|
|
bandpp1 1
|
|
bandpp2 17
|
|
chksymbreak 0
|
|
densfor_pred 6
|
|
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 401
|
|
getwfk1 0
|
|
getwfk2 -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 3
|
|
natom 4
|
|
nband 34
|
|
ndtset 2
|
|
ngfft 16 16 32
|
|
ngfftdg 24 24 48
|
|
nkpt 3
|
|
- npband 2
|
|
- np_spkpt 2
|
|
nspden 2
|
|
nsppol 2
|
|
nstep1 100
|
|
nstep2 1
|
|
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
|
|
paral_kgb 1
|
|
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
|
|
wfoptalg 114
|
|
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 ==================================================================
|
|
- nproc = 4
|
|
|
|
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/bb/ABINIT_GIT/abiref_gnu_5.3_openmpi/biederj_lobpcg_tosubmit/tests/Pspdir/28ni.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/bb/ABINIT_GIT/abiref_gnu_5.3_openmpi/biederj_lobpcg_tosubmit/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/bb/ABINIT_GIT/abiref_gnu_5.3_openmpi/biederj_lobpcg_tosubmit/tests/Pspdir/8o.2.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/bb/ABINIT_GIT/abiref_gnu_5.3_openmpi/biederj_lobpcg_tosubmit/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= 135 for ikpt= 1 by node 0
|
|
P newkpt: treating 34 bands with npw= 134 for ikpt= 2 by node 0
|
|
P newkpt: treating 34 bands with npw= 139 for ikpt= 3 by node 0
|
|
P newkpt: treating 34 bands with npw= 135 for ikpt= 1 by node 1
|
|
P newkpt: treating 34 bands with npw= 134 for ikpt= 2 by node 1
|
|
P newkpt: treating 34 bands with npw= 139 for ikpt= 3 by node 1
|
|
_setup2: Arith. and geom. avg. npw (full set) are 135.500 135.484
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
================================================================================
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -371.77450333079 -3.72E+02 1.50E-03 1.72E+02 0.000
|
|
ETOT 2 -372.16259551275 -3.88E-01 4.49E-06 1.94E+02 0.000
|
|
ETOT 3 -370.95836452844 1.20E+00 2.12E-03 4.04E+01 0.000
|
|
ETOT 4 -370.80318030402 1.55E-01 3.47E-04 2.82E+00 0.000
|
|
ETOT 5 -370.80341794227 -2.38E-04 4.00E-07 2.08E+00 0.000
|
|
ETOT 6 -370.79493200177 8.49E-03 8.47E-06 4.05E-02 0.000
|
|
ETOT 7 -370.79505009195 -1.18E-04 3.58E-07 4.51E-02 0.000
|
|
ETOT 8 -370.79493281309 1.17E-04 2.00E-07 1.59E-03 0.000
|
|
ETOT 9 -370.79493228309 5.30E-07 9.16E-09 8.83E-04 0.000
|
|
ETOT 10 -370.79492846805 3.82E-06 4.57E-09 1.93E-05 0.000
|
|
ETOT 11 -370.79492843996 2.81E-08 3.01E-09 9.23E-07 0.000
|
|
ETOT 12 -370.79492844407 -4.10E-09 2.75E-12 4.23E-08 0.000
|
|
ETOT 13 -370.79492844417 -1.08E-10 1.26E-12 6.56E-08 0.000
|
|
ETOT 14 -370.79492844391 2.64E-10 4.01E-13 1.57E-10 0.000
|
|
ETOT 15 -370.79492844391 -9.09E-13 1.37E-15 1.17E-11 0.000
|
|
ETOT 16 -370.79492844391 -1.93E-12 2.05E-17 6.45E-13 0.000
|
|
ETOT 17 -370.79492844391 7.96E-13 3.17E-18 5.86E-14 0.000
|
|
ETOT 18 -370.79492844391 1.19E-12 3.91E-19 9.63E-16 0.000
|
|
|
|
At SCF step 18 nres2 = 9.63E-16 < tolvrs= 1.00E-15 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.53813657E-02 sigma(3 2)= -1.83061500E-04
|
|
sigma(2 2)= 2.53813657E-02 sigma(3 1)= -1.83061500E-04
|
|
sigma(3 3)= 2.53813657E-02 sigma(2 1)= 1.83061500E-04
|
|
|
|
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 = 21.859594272956745
|
|
Compensation charge over fine fft grid = 21.859770192734807
|
|
|
|
==== 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= 2.6814E-20; max= 3.9137E-19
|
|
0.2500 0.2500 0.2500 1 1.51774E-19 kpt; spin; max resid(k); each band:
|
|
3.63E-22 3.49E-22 6.97E-20 1.64E-23 8.74E-21 1.56E-23 1.87E-23 1.90E-23
|
|
2.53E-22 1.58E-23 5.42E-21 3.23E-20 7.87E-21 2.65E-21 1.52E-19 2.94E-21
|
|
3.17E-20 9.99E-22 4.94E-20 8.14E-20 1.36E-22 1.38E-23 1.45E-20 4.73E-20
|
|
2.26E-21 1.32E-23 2.29E-20 7.41E-21 2.38E-20 3.84E-21 3.81E-20 2.63E-20
|
|
1.26E-21 7.30E-22
|
|
-0.2500 0.2500 0.2500 1 1.90029E-19 kpt; spin; max resid(k); each band:
|
|
2.71E-22 2.79E-22 2.32E-20 3.39E-20 2.34E-21 5.21E-21 3.95E-21 5.34E-21
|
|
1.32E-22 1.78E-22 3.84E-21 3.91E-20 2.51E-20 2.61E-20 2.30E-20 2.51E-20
|
|
3.71E-20 1.59E-19 4.38E-20 1.90E-19 3.92E-21 4.44E-21 1.27E-20 2.02E-20
|
|
1.62E-20 1.29E-20 1.99E-20 5.99E-20 3.88E-20 1.46E-20 2.71E-20 7.99E-21
|
|
4.28E-20 2.20E-20
|
|
-0.2500 -0.2500 0.2500 1 3.91369E-19 kpt; spin; max resid(k); each band:
|
|
3.06E-22 3.50E-22 1.12E-23 2.65E-20 7.59E-20 1.81E-23 5.52E-21 7.75E-21
|
|
1.08E-21 1.60E-21 9.31E-21 7.59E-21 7.49E-21 2.01E-20 3.91E-19 2.92E-21
|
|
5.75E-20 1.05E-21 2.06E-19 3.82E-21 2.79E-20 2.30E-20 1.90E-22 6.66E-21
|
|
2.76E-20 7.56E-23 1.27E-19 6.58E-21 1.52E-20 2.94E-20 4.56E-20 2.48E-21
|
|
1.92E-21 1.27E-20
|
|
0.2500 0.2500 0.2500 2 1.51632E-19 kpt; spin; max resid(k); each band:
|
|
3.63E-22 3.49E-22 6.97E-20 1.63E-23 8.75E-21 1.55E-23 1.86E-23 1.89E-23
|
|
2.53E-22 1.58E-23 5.39E-21 3.23E-20 7.84E-21 2.66E-21 1.52E-19 2.92E-21
|
|
3.17E-20 9.96E-22 4.95E-20 8.13E-20 1.37E-22 1.37E-23 1.42E-20 4.73E-20
|
|
2.24E-21 1.33E-23 2.29E-20 7.35E-21 2.37E-20 3.81E-21 3.83E-20 2.62E-20
|
|
1.27E-21 7.29E-22
|
|
-0.2500 0.2500 0.2500 2 1.89791E-19 kpt; spin; max resid(k); each band:
|
|
2.71E-22 2.79E-22 2.32E-20 3.40E-20 2.34E-21 5.21E-21 3.95E-21 5.35E-21
|
|
1.32E-22 1.78E-22 3.84E-21 3.89E-20 2.50E-20 2.61E-20 2.30E-20 2.51E-20
|
|
3.70E-20 1.59E-19 4.38E-20 1.90E-19 3.96E-21 4.41E-21 1.26E-20 2.01E-20
|
|
1.61E-20 1.29E-20 1.98E-20 5.97E-20 3.87E-20 1.46E-20 2.70E-20 8.03E-21
|
|
4.28E-20 2.20E-20
|
|
-0.2500 -0.2500 0.2500 2 3.90886E-19 kpt; spin; max resid(k); each band:
|
|
3.06E-22 3.50E-22 1.12E-23 2.64E-20 7.60E-20 1.80E-23 5.53E-21 7.76E-21
|
|
1.08E-21 1.60E-21 9.32E-21 7.61E-21 7.48E-21 2.01E-20 3.91E-19 2.90E-21
|
|
5.74E-20 1.05E-21 2.05E-19 3.81E-21 2.80E-20 2.31E-20 1.91E-22 6.66E-21
|
|
2.75E-20 7.55E-23 1.26E-19 6.56E-21 1.51E-20 2.90E-20 4.59E-20 2.49E-21
|
|
1.91E-21 1.27E-20
|
|
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
|
|
|
|
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= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.927000000000 7.927000000000 7.927000000000 bohr
|
|
= 4.194787732493 4.194787732493 4.194787732493 angstroms
|
|
prteigrs : about to open file t99_MPI4o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17599 Average Vxc (hartree)= -0.52233
|
|
Magnetization (Bohr magneton)= 1.03769793E-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)
|
|
-3.59001 -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
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 4.47160706160048E+01
|
|
Hartree energy = 5.43364850619737E+01
|
|
XC energy = -3.18912226468471E+01
|
|
Ewald energy = -2.37912533090452E+02
|
|
PspCore energy = 2.13909366386736E+01
|
|
Loc. psp. energy= -1.49020313597280E+02
|
|
Spherical terms = -7.24081705773174E+01
|
|
>>>>> Internal E= -3.70788747595245E+02
|
|
|
|
-kT*entropy = -6.18084784366737E-03
|
|
>>>>>>>>> Etotal= -3.70794928443089E+02
|
|
|
|
"Double-counting" decomposition of free energy:
|
|
Band energy = -4.04113494844989E+01
|
|
Ewald energy = -2.37912533090452E+02
|
|
PspCore energy = 2.13909366386736E+01
|
|
Dble-C XC-energy= -4.43641153620978E+01
|
|
Spherical terms = -6.94916862976912E+01
|
|
>>>>> Internal E= -3.70788747596067E+02
|
|
|
|
-kT*entropy = -6.18084784366737E-03
|
|
>>>> Etotal (DC)= -3.70794928443910E+02
|
|
|
|
>Total energy in eV = -1.00898431312061E+04
|
|
>Total DC energy in eV = -1.00898431312285E+04
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.53813657E-02 sigma(3 2)= -1.83061500E-04
|
|
sigma(2 2)= 2.53813657E-02 sigma(3 1)= -1.83061500E-04
|
|
sigma(3 3)= 2.53813657E-02 sigma(2 1)= 1.83061500E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.4675E+02 GPa]
|
|
- sigma(1 1)= 7.46745434E+02 sigma(3 2)= -5.38585437E+00
|
|
- sigma(2 2)= 7.46745434E+02 sigma(3 1)= -5.38585437E+00
|
|
- sigma(3 3)= 7.46745434E+02 sigma(2 1)= 5.38585437E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- nproc = 4
|
|
|
|
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 t99_MPI4o_DS1_WFK
|
|
P newkpt: treating 34 bands with npw= 135 for ikpt= 1 by node 0
|
|
P newkpt: treating 34 bands with npw= 134 for ikpt= 2 by node 0
|
|
P newkpt: treating 34 bands with npw= 139 for ikpt= 3 by node 0
|
|
P newkpt: treating 34 bands with npw= 135 for ikpt= 1 by node 1
|
|
P newkpt: treating 34 bands with npw= 134 for ikpt= 2 by node 1
|
|
P newkpt: treating 34 bands with npw= 139 for ikpt= 3 by node 1
|
|
_setup2: Arith. and geom. avg. npw (full set) are 135.500 135.484
|
|
|
|
- ( number of procs used in dmft ) = 4
|
|
|
|
|
|
******************************************
|
|
DFT+DMFT Method is used
|
|
******************************************
|
|
|
|
DMFT uses the Hubbard one solver
|
|
|
|
================================================================================
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
(Edmft 1 0.00727253667)
|
|
(Edmft 2 0.00963528523)
|
|
|
|
== 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 -370.69861112926 -3.71E+02 2.10E-22 1.62E-01 0.000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.45003031E-02 sigma(3 2)= -1.36490331E-04
|
|
sigma(2 2)= 2.45003031E-02 sigma(3 1)= -1.36490331E-04
|
|
sigma(3 3)= 2.45003031E-02 sigma(2 1)= 1.36490331E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
density residual= 1.619E-01 exceeds tolvrs= 1.000E-15
|
|
|
|
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 8.515145 8.515145 17.030290 0.000000
|
|
2 2.30000 8.515145 8.515145 17.030290 0.000000
|
|
3 1.21105 1.765151 1.765151 3.530302 0.000000
|
|
4 1.21105 1.765151 1.765151 3.530302 0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 20.560592 20.560592 41.121184 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 = 21.859594276163438
|
|
Compensation charge over fine fft grid = 21.822977719062596
|
|
|
|
==== 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
|
|
1.00344 -0.03396 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00082 -0.00082 0.00000 -0.00082 0.00000
|
|
-0.03396 0.15152 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00164 0.00164 0.00000 0.00164 0.00000
|
|
0.00000 0.00000 0.85283 0.00054 -0.00054 0.21419 -0.00072 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00054 0.85283 0.00054 -0.00072 0.21419 -0.00072 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00054 0.00054 0.85283 0.00072 -0.00072 0.21419 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21419 -0.00072 0.00072 0.14137 -0.00058 0.00058 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00072 0.21419 -0.00072 -0.00058 0.14137 -0.00058 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00072 -0.00072 0.21419 0.00058 -0.00058 0.14137 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00082 -0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88059 -0.00448 0.00780 -0.00448 0.00000
|
|
-0.00082 0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00448 0.88059 0.00390 0.00448 -0.00675
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00780 0.00390 0.71650 0.00390 0.00000
|
|
-0.00082 0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00448 0.00448 0.00390 0.88059 0.00675
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00675 0.71650
|
|
max. value= 1.00E+00, min. value= 0.00E+00
|
|
Atom # 1 - Spin component 2
|
|
1.00344 -0.03396 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00082 -0.00082 0.00000 -0.00082 0.00000
|
|
-0.03396 0.15152 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00164 0.00164 0.00000 0.00164 0.00000
|
|
0.00000 0.00000 0.85283 0.00054 -0.00054 0.21419 -0.00072 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00054 0.85283 0.00054 -0.00072 0.21419 -0.00072 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00054 0.00054 0.85283 0.00072 -0.00072 0.21419 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21419 -0.00072 0.00072 0.14137 -0.00058 0.00058 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00072 0.21419 -0.00072 -0.00058 0.14137 -0.00058 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00072 -0.00072 0.21419 0.00058 -0.00058 0.14137 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00082 -0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88059 -0.00448 0.00780 -0.00448 0.00000
|
|
-0.00082 0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00448 0.88059 0.00390 0.00448 -0.00675
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00780 0.00390 0.71650 0.00390 0.00000
|
|
-0.00082 0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00448 0.00448 0.00390 0.88059 0.00675
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00675 0.71650
|
|
max. value= 1.00E+00, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 1
|
|
1.00344 -0.03396 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00082 -0.00082 0.00000 -0.00082 0.00000
|
|
-0.03396 0.15152 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00164 0.00164 0.00000 0.00164 0.00000
|
|
0.00000 0.00000 0.85283 0.00054 -0.00054 0.21419 -0.00072 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00054 0.85283 0.00054 -0.00072 0.21419 -0.00072 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00054 0.00054 0.85283 0.00072 -0.00072 0.21419 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21419 -0.00072 0.00072 0.14137 -0.00058 0.00058 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00072 0.21419 -0.00072 -0.00058 0.14137 -0.00058 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00072 -0.00072 0.21419 0.00058 -0.00058 0.14137 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00082 -0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88059 -0.00448 0.00780 -0.00448 0.00000
|
|
-0.00082 0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00448 0.88059 0.00390 0.00448 -0.00675
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00780 0.00390 0.71650 0.00390 0.00000
|
|
-0.00082 0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00448 0.00448 0.00390 0.88059 0.00675
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00675 0.71650
|
|
max. value= 1.00E+00, min. value= 0.00E+00
|
|
Atom # 2 - Spin component 2
|
|
1.00344 -0.03396 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00082 -0.00082 0.00000 -0.00082 0.00000
|
|
-0.03396 0.15152 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00164 0.00164 0.00000 0.00164 0.00000
|
|
0.00000 0.00000 0.85283 0.00054 -0.00054 0.21419 -0.00072 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00054 0.85283 0.00054 -0.00072 0.21419 -0.00072 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00054 0.00054 0.85283 0.00072 -0.00072 0.21419 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.21419 -0.00072 0.00072 0.14137 -0.00058 0.00058 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00072 0.21419 -0.00072 -0.00058 0.14137 -0.00058 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00072 -0.00072 0.21419 0.00058 -0.00058 0.14137 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00082 -0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.88059 -0.00448 0.00780 -0.00448 0.00000
|
|
-0.00082 0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00448 0.88059 0.00390 0.00448 -0.00675
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00780 0.00390 0.71650 0.00390 0.00000
|
|
-0.00082 0.00164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00448 0.00448 0.00390 0.88059 0.00675
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00675 0.00000 0.00675 0.71650
|
|
max. value= 1.00E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 1
|
|
1.22988 -0.11400 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00837 -0.00837 0.00000 -0.00837 0.00000 -0.00844 0.00844 0.00000 0.00844 0.00000
|
|
-0.11400 0.04138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00294 0.00294 0.00000 0.00294 0.00000 0.00294 -0.00294 0.00000 -0.00294 0.00000
|
|
0.00000 0.00000 2.11506 -0.00739 0.00739 -0.70525 0.00502 -0.00502 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00739 2.11506 -0.00739 0.00502 -0.70525 0.00502 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00739 -0.00739 2.11506 -0.00502 0.00502 -0.70525 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.70525 0.00502 -0.00502 0.24295 -0.00296 0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00502 -0.70525 0.00502 -0.00296 0.24295 -0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00502 0.00502 -0.70525 0.00296 -0.00296 0.24295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00837 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16469 0.01050 -0.00436 0.01050 0.00000 -0.16081 -0.01090 0.00520 -0.01090 0.00000
|
|
-0.00837 0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01050 0.16469 -0.00218 -0.01050 0.00378 -0.01090 -0.16081 0.00260 0.01090 -0.00451
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00436 -0.00218 0.35190 -0.00218 0.00000 0.00400 0.00200 -0.37717 0.00200 0.00000
|
|
-0.00837 0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01050 -0.01050 -0.00218 0.16469 -0.00378 -0.01090 0.01090 0.00260 -0.16081 0.00451
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00378 0.00000 -0.00378 0.35190 0.00000 -0.00347 0.00000 0.00347 -0.37717
|
|
-0.00844 0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16081 -0.01090 0.00400 -0.01090 0.00000 0.15834 0.01131 -0.00483 0.01131 0.00000
|
|
0.00844 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01090 -0.16081 0.00200 0.01090 -0.00347 0.01131 0.15834 -0.00242 -0.01131 0.00418
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00520 0.00260 -0.37717 0.00260 0.00000 -0.00483 -0.00242 0.40572 -0.00242 0.00000
|
|
0.00844 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01090 0.01090 0.00200 -0.16081 0.00347 0.01131 -0.01131 -0.00242 0.15834 -0.00418
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00451 0.00000 0.00451 -0.37717 0.00000 0.00418 0.00000 -0.00418 0.40572
|
|
max. value= 2.12E+00, min. value= 0.00E+00
|
|
Atom # 3 - Spin component 2
|
|
1.22988 -0.11400 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00837 -0.00837 0.00000 -0.00837 0.00000 -0.00844 0.00844 0.00000 0.00844 0.00000
|
|
-0.11400 0.04138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00294 0.00294 0.00000 0.00294 0.00000 0.00294 -0.00294 0.00000 -0.00294 0.00000
|
|
0.00000 0.00000 2.11506 -0.00739 0.00739 -0.70525 0.00502 -0.00502 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00739 2.11506 -0.00739 0.00502 -0.70525 0.00502 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00739 -0.00739 2.11506 -0.00502 0.00502 -0.70525 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.70525 0.00502 -0.00502 0.24295 -0.00296 0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00502 -0.70525 0.00502 -0.00296 0.24295 -0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00502 0.00502 -0.70525 0.00296 -0.00296 0.24295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00837 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16469 0.01050 -0.00436 0.01050 0.00000 -0.16081 -0.01090 0.00520 -0.01090 0.00000
|
|
-0.00837 0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01050 0.16469 -0.00218 -0.01050 0.00378 -0.01090 -0.16081 0.00260 0.01090 -0.00451
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00436 -0.00218 0.35190 -0.00218 0.00000 0.00400 0.00200 -0.37717 0.00200 0.00000
|
|
-0.00837 0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01050 -0.01050 -0.00218 0.16469 -0.00378 -0.01090 0.01090 0.00260 -0.16081 0.00451
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00378 0.00000 -0.00378 0.35190 0.00000 -0.00347 0.00000 0.00347 -0.37717
|
|
-0.00844 0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16081 -0.01090 0.00400 -0.01090 0.00000 0.15834 0.01131 -0.00483 0.01131 0.00000
|
|
0.00844 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01090 -0.16081 0.00200 0.01090 -0.00347 0.01131 0.15834 -0.00242 -0.01131 0.00418
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00520 0.00260 -0.37717 0.00260 0.00000 -0.00483 -0.00242 0.40572 -0.00242 0.00000
|
|
0.00844 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01090 0.01090 0.00200 -0.16081 0.00347 0.01131 -0.01131 -0.00242 0.15834 -0.00418
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00451 0.00000 0.00451 -0.37717 0.00000 0.00418 0.00000 -0.00418 0.40572
|
|
max. value= 2.12E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 1
|
|
1.22988 -0.11400 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00837 -0.00837 0.00000 -0.00837 0.00000 -0.00844 0.00844 0.00000 0.00844 0.00000
|
|
-0.11400 0.04138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00294 0.00294 0.00000 0.00294 0.00000 0.00294 -0.00294 0.00000 -0.00294 0.00000
|
|
0.00000 0.00000 2.11506 -0.00739 0.00739 -0.70525 0.00502 -0.00502 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00739 2.11506 -0.00739 0.00502 -0.70525 0.00502 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00739 -0.00739 2.11506 -0.00502 0.00502 -0.70525 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.70525 0.00502 -0.00502 0.24295 -0.00296 0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00502 -0.70525 0.00502 -0.00296 0.24295 -0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00502 0.00502 -0.70525 0.00296 -0.00296 0.24295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00837 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16469 0.01050 -0.00436 0.01050 0.00000 -0.16081 -0.01090 0.00520 -0.01090 0.00000
|
|
-0.00837 0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01050 0.16469 -0.00218 -0.01050 0.00378 -0.01090 -0.16081 0.00260 0.01090 -0.00451
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00436 -0.00218 0.35190 -0.00218 0.00000 0.00400 0.00200 -0.37717 0.00200 0.00000
|
|
-0.00837 0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01050 -0.01050 -0.00218 0.16469 -0.00378 -0.01090 0.01090 0.00260 -0.16081 0.00451
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00378 0.00000 -0.00378 0.35190 0.00000 -0.00347 0.00000 0.00347 -0.37717
|
|
-0.00844 0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16081 -0.01090 0.00400 -0.01090 0.00000 0.15834 0.01131 -0.00483 0.01131 0.00000
|
|
0.00844 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01090 -0.16081 0.00200 0.01090 -0.00347 0.01131 0.15834 -0.00242 -0.01131 0.00418
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00520 0.00260 -0.37717 0.00260 0.00000 -0.00483 -0.00242 0.40572 -0.00242 0.00000
|
|
0.00844 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01090 0.01090 0.00200 -0.16081 0.00347 0.01131 -0.01131 -0.00242 0.15834 -0.00418
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00451 0.00000 0.00451 -0.37717 0.00000 0.00418 0.00000 -0.00418 0.40572
|
|
max. value= 2.12E+00, min. value= 0.00E+00
|
|
Atom # 4 - Spin component 2
|
|
1.22988 -0.11400 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00837 -0.00837 0.00000 -0.00837 0.00000 -0.00844 0.00844 0.00000 0.00844 0.00000
|
|
-0.11400 0.04138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00294 0.00294 0.00000 0.00294 0.00000 0.00294 -0.00294 0.00000 -0.00294 0.00000
|
|
0.00000 0.00000 2.11506 -0.00739 0.00739 -0.70525 0.00502 -0.00502 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00739 2.11506 -0.00739 0.00502 -0.70525 0.00502 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00739 -0.00739 2.11506 -0.00502 0.00502 -0.70525 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.70525 0.00502 -0.00502 0.24295 -0.00296 0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00502 -0.70525 0.00502 -0.00296 0.24295 -0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00502 0.00502 -0.70525 0.00296 -0.00296 0.24295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00837 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16469 0.01050 -0.00436 0.01050 0.00000 -0.16081 -0.01090 0.00520 -0.01090 0.00000
|
|
-0.00837 0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01050 0.16469 -0.00218 -0.01050 0.00378 -0.01090 -0.16081 0.00260 0.01090 -0.00451
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00436 -0.00218 0.35190 -0.00218 0.00000 0.00400 0.00200 -0.37717 0.00200 0.00000
|
|
-0.00837 0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01050 -0.01050 -0.00218 0.16469 -0.00378 -0.01090 0.01090 0.00260 -0.16081 0.00451
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00378 0.00000 -0.00378 0.35190 0.00000 -0.00347 0.00000 0.00347 -0.37717
|
|
-0.00844 0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16081 -0.01090 0.00400 -0.01090 0.00000 0.15834 0.01131 -0.00483 0.01131 0.00000
|
|
0.00844 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01090 -0.16081 0.00200 0.01090 -0.00347 0.01131 0.15834 -0.00242 -0.01131 0.00418
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00520 0.00260 -0.37717 0.00260 0.00000 -0.00483 -0.00242 0.40572 -0.00242 0.00000
|
|
0.00844 -0.00294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01090 0.01090 0.00200 -0.16081 0.00347 0.01131 -0.01131 -0.00242 0.15834 -0.00418
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00451 0.00000 0.00451 -0.37717 0.00000 0.00418 0.00000 -0.00418 0.40572
|
|
max. value= 2.12E+00, min. value= 0.00E+00
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY - Spin component 1
|
|
0.88059 -0.00448 0.00780 -0.00448 0.00000
|
|
-0.00448 0.88059 0.00390 0.00448 -0.00675
|
|
0.00780 0.00390 0.71650 0.00390 0.00000
|
|
-0.00448 0.00448 0.00390 0.88059 0.00675
|
|
0.00000 -0.00675 0.00000 0.00675 0.71650
|
|
Atom # 1 - L=2 ONLY - Spin component 2
|
|
0.88059 -0.00448 0.00780 -0.00448 0.00000
|
|
-0.00448 0.88059 0.00390 0.00448 -0.00675
|
|
0.00780 0.00390 0.71650 0.00390 0.00000
|
|
-0.00448 0.00448 0.00390 0.88059 0.00675
|
|
0.00000 -0.00675 0.00000 0.00675 0.71650
|
|
Atom # 2 - L=2 ONLY - Spin component 1
|
|
0.88059 -0.00448 0.00780 -0.00448 0.00000
|
|
-0.00448 0.88059 0.00390 0.00448 -0.00675
|
|
0.00780 0.00390 0.71650 0.00390 0.00000
|
|
-0.00448 0.00448 0.00390 0.88059 0.00675
|
|
0.00000 -0.00675 0.00000 0.00675 0.71650
|
|
Atom # 2 - L=2 ONLY - Spin component 2
|
|
0.88059 -0.00448 0.00780 -0.00448 0.00000
|
|
-0.00448 0.88059 0.00390 0.00448 -0.00675
|
|
0.00780 0.00390 0.71650 0.00390 0.00000
|
|
-0.00448 0.00448 0.00390 0.88059 0.00675
|
|
0.00000 -0.00675 0.00000 0.00675 0.71650
|
|
|
|
---------- 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 = 3.76088
|
|
Atom 1. Occ. for lpawu and for spin 2 = 3.76088
|
|
=> On atom 1, local Mag. for lpawu is -0.000000
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.81276 -0.00414 0.00719 -0.00414 0.00000
|
|
-0.00414 0.81276 0.00360 0.00414 -0.00623
|
|
0.00719 0.00360 0.66130 0.00360 0.00000
|
|
-0.00414 0.00414 0.00360 0.81276 0.00623
|
|
0.00000 -0.00623 0.00000 0.00623 0.66130
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.81276 -0.00414 0.00719 -0.00414 0.00000
|
|
-0.00414 0.81276 0.00360 0.00414 -0.00623
|
|
0.00719 0.00360 0.66130 0.00360 0.00000
|
|
-0.00414 0.00414 0.00360 0.81276 0.00623
|
|
0.00000 -0.00623 0.00000 0.00623 0.66130
|
|
|
|
|
|
====== 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 = 3.76088
|
|
Atom 2. Occ. for lpawu and for spin 2 = 3.76088
|
|
=> On atom 2, local Mag. for lpawu is -0.000000
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Occupation matrix for spin 1
|
|
0.81276 -0.00414 0.00719 -0.00414 0.00000
|
|
-0.00414 0.81276 0.00360 0.00414 -0.00623
|
|
0.00719 0.00360 0.66130 0.00360 0.00000
|
|
-0.00414 0.00414 0.00360 0.81276 0.00623
|
|
0.00000 -0.00623 0.00000 0.00623 0.66130
|
|
|
|
|
|
Occupation matrix for spin 2
|
|
0.81276 -0.00414 0.00719 -0.00414 0.00000
|
|
-0.00414 0.81276 0.00360 0.00414 -0.00623
|
|
0.00719 0.00360 0.66130 0.00360 0.00000
|
|
-0.00414 0.00414 0.00360 0.81276 0.00623
|
|
0.00000 -0.00623 0.00000 0.00623 0.66130
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.4528E-24; max= 2.0957E-22
|
|
0.2500 0.2500 0.2500 1 3.06878E-24 kpt; spin; max resid(k); each band:
|
|
1.90E-26 7.96E-26 5.88E-25 1.52E-27 1.02E-25 7.11E-28 1.89E-27 2.73E-27
|
|
1.62E-26 9.27E-28 1.17E-25 3.07E-24 1.37E-25 1.20E-26 1.30E-24 1.76E-26
|
|
5.22E-25 1.08E-26 1.58E-24 2.26E-25 4.78E-28 8.33E-28 8.12E-26 8.08E-25
|
|
7.26E-26 6.37E-28 6.07E-25 1.36E-25 6.19E-26 2.65E-26 3.67E-25 9.46E-26
|
|
1.42E-27 1.78E-25
|
|
-0.2500 0.2500 0.2500 1 3.38896E-24 kpt; spin; max resid(k); each band:
|
|
6.41E-26 4.63E-26 1.76E-25 2.64E-25 2.62E-26 3.59E-26 2.95E-26 3.61E-26
|
|
2.24E-27 8.95E-27 1.89E-25 6.26E-25 5.59E-25 5.89E-25 3.39E-24 1.62E-24
|
|
6.51E-25 7.28E-25 6.83E-25 3.63E-25 2.35E-25 5.80E-25 2.92E-25 3.62E-25
|
|
1.96E-25 1.80E-25 2.71E-25 8.45E-25 7.56E-25 3.54E-25 1.24E-24 1.57E-25
|
|
4.22E-25 2.81E-25
|
|
-0.2500 -0.2500 0.2500 1 2.09572E-22 kpt; spin; max resid(k); each band:
|
|
5.25E-26 6.25E-26 1.01E-27 2.41E-25 1.71E-25 1.77E-27 3.80E-26 7.14E-26
|
|
1.02E-26 2.66E-27 5.65E-25 2.21E-25 2.78E-25 1.45E-24 3.27E-24 5.71E-26
|
|
2.32E-24 8.27E-26 9.64E-25 1.04E-26 1.08E-24 3.52E-25 2.26E-26 2.75E-25
|
|
1.91E-25 9.07E-26 1.26E-25 3.37E-25 7.35E-25 1.02E-24 4.78E-25 2.21E-25
|
|
1.09E-24 2.10E-22
|
|
0.2500 0.2500 0.2500 2 3.07084E-24 kpt; spin; max resid(k); each band:
|
|
1.92E-26 7.99E-26 5.90E-25 1.67E-27 1.02E-25 6.42E-28 1.83E-27 2.90E-27
|
|
1.63E-26 9.13E-28 1.17E-25 3.07E-24 1.36E-25 1.20E-26 1.31E-24 1.78E-26
|
|
5.22E-25 1.10E-26 1.59E-24 2.26E-25 5.43E-28 8.19E-28 8.19E-26 8.07E-25
|
|
7.23E-26 6.14E-28 6.09E-25 1.35E-25 6.19E-26 2.66E-26 3.68E-25 9.55E-26
|
|
1.44E-27 1.79E-25
|
|
-0.2500 0.2500 0.2500 2 3.38988E-24 kpt; spin; max resid(k); each band:
|
|
6.59E-26 4.68E-26 1.77E-25 2.64E-25 2.64E-26 3.60E-26 2.95E-26 3.62E-26
|
|
2.25E-27 9.04E-27 1.90E-25 6.33E-25 5.58E-25 5.90E-25 3.39E-24 1.61E-24
|
|
6.50E-25 7.30E-25 6.82E-25 3.63E-25 2.35E-25 5.82E-25 2.92E-25 3.60E-25
|
|
1.96E-25 1.80E-25 2.68E-25 8.47E-25 7.56E-25 3.53E-25 1.24E-24 1.56E-25
|
|
4.23E-25 2.81E-25
|
|
-0.2500 -0.2500 0.2500 2 2.06016E-22 kpt; spin; max resid(k); each band:
|
|
5.21E-26 6.27E-26 9.66E-28 2.42E-25 1.71E-25 1.59E-27 3.80E-26 7.18E-26
|
|
1.02E-26 2.69E-27 5.68E-25 2.20E-25 2.78E-25 1.45E-24 3.27E-24 5.71E-26
|
|
2.32E-24 8.27E-26 9.66E-25 1.04E-26 1.08E-24 3.52E-25 2.26E-26 2.76E-25
|
|
1.93E-25 9.11E-26 1.26E-25 3.38E-25 7.33E-25 1.03E-24 4.77E-25 2.20E-25
|
|
1.06E-24 2.06E-22
|
|
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 t99_MPI4o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17599 Average Vxc (hartree)= -0.52233
|
|
Magnetization (Bohr magneton)= 1.97896810E-09
|
|
Total spin up = 2.39999998E+01 Total spin down = 2.39999998E+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
|
|
0.99907 0.99909 0.99682 0.99242 0.99276 0.96956 0.97184 0.99127
|
|
0.96078 0.95149 0.95249 0.93507 0.91744 0.98156 0.96481 0.64600
|
|
0.93418 0.03067 0.00153 0.00156 0.00095 0.00150 0.00163 0.00121
|
|
0.00101 0.00131
|
|
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
|
|
0.99908 0.99909 0.99659 0.99352 0.96947 0.98662 0.96695 0.98807
|
|
0.95365 0.96388 0.94902 0.93824 0.93043 0.92886 0.97222 0.96132
|
|
0.06960 0.03429 0.00133 0.00085 0.00147 0.00128 0.00165 0.00138
|
|
0.00107 0.00105
|
|
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
|
|
0.99908 0.99908 0.99829 0.99544 0.96437 0.99156 0.98920 0.99429
|
|
0.95285 0.93123 0.97306 0.96188 0.93471 0.95607 0.95941 0.97413
|
|
0.95825 0.03628 0.00103 0.00184 0.00161 0.00141 0.00155 0.00118
|
|
0.00112 0.00116
|
|
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
|
|
0.99907 0.99909 0.99682 0.99242 0.99276 0.96956 0.97184 0.99127
|
|
0.96078 0.95149 0.95249 0.93507 0.91744 0.98156 0.96481 0.64600
|
|
0.93418 0.03067 0.00153 0.00156 0.00095 0.00150 0.00163 0.00121
|
|
0.00101 0.00131
|
|
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
|
|
0.99908 0.99909 0.99659 0.99352 0.96947 0.98662 0.96695 0.98807
|
|
0.95365 0.96388 0.94902 0.93824 0.93043 0.92886 0.97222 0.96132
|
|
0.06960 0.03429 0.00133 0.00085 0.00147 0.00128 0.00165 0.00138
|
|
0.00107 0.00105
|
|
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
|
|
0.99908 0.99908 0.99829 0.99544 0.96437 0.99156 0.98920 0.99429
|
|
0.95285 0.93123 0.97306 0.96188 0.93471 0.95607 0.95941 0.97413
|
|
0.95825 0.03628 0.00103 0.00184 0.00161 0.00141 0.00155 0.00118
|
|
0.00112 0.00116
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 1.9519E+00 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 1.9519E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 1.1186E-02 at reduced coord. 0.2500 0.2500 0.1250
|
|
)Next minimum= 1.1186E-02 at reduced coord. 0.7500 0.7500 0.3750
|
|
Integrated= 4.8000E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 9.7596E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 9.7596E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 5.5932E-03 at reduced coord. 0.2500 0.2500 0.1250
|
|
)Next minimum= 5.5932E-03 at reduced coord. 0.7500 0.7500 0.3750
|
|
Integrated= 2.4000E+01
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 9.7596E-01 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 9.7596E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 5.5932E-03 at reduced coord. 0.2500 0.2500 0.1250
|
|
)Next minimum= 5.5932E-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
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 2.84139468201459E+01
|
|
Hartree energy = 5.43364850934589E+01
|
|
XC energy = -3.18912226498659E+01
|
|
Ewald energy = -2.37912533090452E+02
|
|
PspCore energy = 2.13909366386736E+01
|
|
Loc. psp. energy= -1.49020313631237E+02
|
|
Spherical terms = -7.23985352874226E+01
|
|
>>>>> Internal E= -3.87081236106700E+02
|
|
|
|
>>>>>>>>> Etotal= -3.87081236106700E+02
|
|
|
|
"Double-counting" decomposition of free energy:
|
|
Band energy = -4.03308482406027E+01
|
|
Ewald energy = -2.37912533090452E+02
|
|
PspCore energy = 2.13909366386736E+01
|
|
Dble-C XC-energy= -4.43641153926082E+01
|
|
Spherical terms = -6.94820510442733E+01
|
|
>>>>> Internal E= -3.70698611129263E+02
|
|
|
|
>>>> Etotal (DC)= -3.70698611129263E+02
|
|
|
|
>Total energy in eV = -1.05330161007027E+04
|
|
>Total DC energy in eV = -1.00872222038072E+04
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.45003031E-02 sigma(3 2)= -1.36490331E-04
|
|
sigma(2 2)= 2.45003031E-02 sigma(3 1)= -1.36490331E-04
|
|
sigma(3 3)= 2.45003031E-02 sigma(2 1)= 1.36490331E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.2082E+02 GPa]
|
|
- sigma(1 1)= 7.20823682E+02 sigma(3 2)= -4.01568350E+00
|
|
- sigma(2 2)= 7.20823682E+02 sigma(3 1)= -4.01568350E+00
|
|
- sigma(3 3)= 7.20823682E+02 sigma(2 1)= 4.01568350E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
- iomode 1
|
|
acell 7.9270000000E+00 7.9270000000E+00 7.9270000000E+00 Bohr
|
|
amu 5.86900000E+01 1.59994000E+01
|
|
bandpp1 1
|
|
bandpp2 17
|
|
chksymbreak 0
|
|
densfor_pred 6
|
|
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 -3.7069861113E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
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 401
|
|
getwfk1 0
|
|
getwfk2 -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 3
|
|
natom 4
|
|
nband 34
|
|
ndtset 2
|
|
ngfft 16 16 32
|
|
ngfftdg 24 24 48
|
|
nkpt 3
|
|
- npband 2
|
|
- np_spkpt 2
|
|
nspden 2
|
|
nsppol 2
|
|
nstep1 100
|
|
nstep2 1
|
|
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 0.999070 0.999089 0.996820 0.992418
|
|
0.992756 0.969555 0.971842 0.991268 0.960783 0.951490
|
|
0.952488 0.935067 0.917443 0.981556 0.964810 0.645995
|
|
0.934181 0.030674 0.001530 0.001565 0.000945 0.001502
|
|
0.001633 0.001207 0.001007 0.001308
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999078 0.999086 0.996590 0.993523
|
|
0.969469 0.986616 0.966949 0.988074 0.953647 0.963876
|
|
0.949021 0.938240 0.930432 0.928857 0.972223 0.961322
|
|
0.069602 0.034288 0.001328 0.000853 0.001467 0.001284
|
|
0.001652 0.001378 0.001072 0.001051
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999079 0.999080 0.998285 0.995437
|
|
0.964375 0.991559 0.989201 0.994286 0.952848 0.931229
|
|
0.973057 0.961880 0.934707 0.956068 0.959406 0.974131
|
|
0.958253 0.036280 0.001027 0.001835 0.001611 0.001407
|
|
0.001548 0.001179 0.001115 0.001156
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999070 0.999089 0.996820 0.992418
|
|
0.992756 0.969555 0.971842 0.991268 0.960783 0.951490
|
|
0.952488 0.935067 0.917443 0.981556 0.964810 0.645995
|
|
0.934181 0.030674 0.001530 0.001565 0.000945 0.001502
|
|
0.001633 0.001207 0.001007 0.001308
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999078 0.999086 0.996590 0.993523
|
|
0.969469 0.986616 0.966949 0.988074 0.953647 0.963876
|
|
0.949021 0.938240 0.930432 0.928857 0.972223 0.961322
|
|
0.069602 0.034288 0.001328 0.000853 0.001467 0.001284
|
|
0.001652 0.001378 0.001072 0.001051
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999079 0.999080 0.998285 0.995437
|
|
0.964375 0.991559 0.989201 0.994286 0.952848 0.931229
|
|
0.973057 0.961880 0.934707 0.956068 0.959406 0.974131
|
|
0.958253 0.036280 0.001027 0.001835 0.001611 0.001407
|
|
0.001548 0.001179 0.001115 0.001156
|
|
occopt 3
|
|
optforces1 2
|
|
optforces2 0
|
|
- paral_atom1 1
|
|
- paral_atom2 0
|
|
paral_kgb 1
|
|
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 2.5381365687E-02 2.5381365687E-02 2.5381365687E-02
|
|
-1.8306149988E-04 -1.8306149988E-04 1.8306149988E-04
|
|
strten2 2.4500303094E-02 2.4500303094E-02 2.4500303094E-02
|
|
-1.3649033081E-04 -1.3649033081E-04 1.3649033081E-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
|
|
wfoptalg 114
|
|
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
|
|
-
|
|
- [2] Plane-wave based electronic strcture 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
|
|
-
|
|
- [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.
|
|
-
|
|
- [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.
|
|
-
|
|
- [5] Large scale ab initio calculations based on three levels of parallelization
|
|
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
|
|
- Comment : in case LOBPCG algorithm is used (wfoptalg=4/14).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- This paper is also available at http://www.arxiv.org/abs/0707.3405
|
|
-
|
|
- [6] 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.Xue, 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/about/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
-
|
|
- [7] ABINIT : First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment : the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
-
|
|
- [8] A brief introduction to the ABINIT software package.
|
|
- Z. Kristallogr. 220, 558-562 (2005).
|
|
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
|
|
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
|
|
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
|
|
- Comment : the second generic paper describing the ABINIT project. Note that this paper
|
|
- should be cited especially if you are using the GW part of ABINIT, as several authors
|
|
- of this part are not in the list of authors of the first or third paper.
|
|
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
|
|
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
|
|
- the licence allows the authors to put it on the Web).
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 12.6 wall= 13.1
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 3 WARNINGs and 2 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 51.3 wall= 52.3
|