scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v6/Refs/t45.abo

3009 lines
212 KiB
Plaintext
Raw Permalink Blame History

.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t45/t45.abi
- output file -> t45.abo
- root for input files -> t45i
- root for output files -> t45o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
occopt = 3 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 1
mpw = 138 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 11.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.065 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
occopt = 3 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 1
mpw = 138 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 11.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.065 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
occopt = 3 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 1
mpw = 138 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 11.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.065 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
================================================================================
DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
occopt = 3 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 1
mpw = 138 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 11.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.065 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
================================================================================
DATASET 5 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
occopt = 3 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 1
mpw = 138 nfft = 4096 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 11.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.065 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.9270000000E+00 7.9270000000E+00 7.9270000000E+00 Bohr
amu 5.86900000E+01 1.59994000E+01
dmatpawu1 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
dmatpawu2 -10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
dmatpawu3 -10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
dmatpawu4 -10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
dmatpawu5 -10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
dmatpuopt 1
dmftbandf1 0
dmftbandf2 15
dmftbandf3 15
dmftbandf4 15
dmftbandf5 15
dmftbandi1 0
dmftbandi2 1
dmftbandi3 1
dmftbandi4 1
dmftbandi5 1
dmftcheck1 0
dmftcheck2 0
dmftcheck3 1
dmftcheck4 0
dmftcheck5 0
dmft_dc1 0
dmft_dc2 0
dmft_dc3 1
dmft_dc4 0
dmft_dc5 0
dmft_iter1 0
dmft_iter2 1
dmft_iter3 1
dmft_iter4 1
dmft_iter5 1
dmft_nwli1 0
dmft_nwli2 20000
dmft_nwli3 20000
dmft_nwli4 20000
dmft_nwli5 20000
dmft_nwlo1 0
dmft_nwlo2 32
dmft_nwlo3 32
dmft_nwlo4 32
dmft_nwlo5 32
dmft_occnd_imag1 1
dmft_occnd_imag2 0
dmft_occnd_imag3 0
dmft_occnd_imag4 0
dmft_occnd_imag5 0
dmft_rslf1 0
dmft_rslf2 1
dmft_rslf3 1
dmft_rslf4 1
dmft_rslf5 1
dmft_solv1 5
dmft_solv2 0
dmft_solv3 1
dmft_solv4 -1
dmft_solv5 2
dmft_tollc1 1.0000000000E-05
dmft_tollc2 1.0000000000E-06
dmft_tollc3 1.0000000000E-06
dmft_tollc4 1.0000000000E-06
dmft_tollc5 1.0000000000E-06
ecut 8.00000000E+00 Hartree
- fftalg 512
getwfk1 -1
getwfk2 -1
getwfk3 -1
getwfk4 -3
getwfk5 -4
istwfk 1
ixc 7
jdtset 1 2 3 4 5
jpawu1 0.00000000E+00 0.00000000E+00 Hartree
jpawu2 0.00000000E+00 0.00000000E+00 Hartree
jpawu3 3.50000000E-02 0.00000000E+00 Hartree
jpawu4 3.50000000E-02 0.00000000E+00 Hartree
jpawu5 0.00000000E+00 0.00000000E+00 Hartree
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.60523545E+00
lpawu 2 -1
P mkmem 1
natom 2
nband 15
ndtset 5
ngfft 16 16 16
ngfftdg 30 30 30
nkpt 1
nline 5
nnsclo 5
nspden 2
nsppol 2
nstep1 30
nstep2 1
nstep3 1
nstep4 1
nstep5 1
nsym 48
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
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
0.000000 0.000000 0.000000
occopt 3
optforces1 2
optforces2 0
optforces3 0
optforces4 0
optforces5 0
pawecutdg 3.20000000E+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
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs 1.00000000E-08
tsmear 3.67500000E-03 Hartree
typat 1 2
upawu1 0.00000000E+00 0.00000000E+00 Hartree
upawu2 0.00000000E+00 0.00000000E+00 Hartree
upawu3 3.00000000E-01 0.00000000E+00 Hartree
upawu4 3.00000000E-01 0.00000000E+00 Hartree
upawu5 3.00000000E-01 0.00000000E+00 Hartree
usedmatpu1 5
usedmatpu2 0
usedmatpu3 0
usedmatpu4 0
usedmatpu5 0
usedmft1 0
usedmft2 1
usedmft3 1
usedmft4 1
usedmft5 1
usepawu1 1
usepawu2 10
usepawu3 10
usepawu4 10
usepawu5 10
useylm 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0973938662E+00 2.0973938662E+00 2.0973938662E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9635000000E+00 3.9635000000E+00 3.9635000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 28.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 15, nsppol: 2, nspinor: 1, nspden: 2, mpw: 138, }
cutoff_energies: {ecut: 8.0, pawecutdg: 32.0, }
electrons: {nelect: 2.40000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67500000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9635000 3.9635000 G(1)= -0.1261511 0.1261511 0.1261511
R(2)= 3.9635000 0.0000000 3.9635000 G(2)= 0.1261511 -0.1261511 0.1261511
R(3)= 3.9635000 3.9635000 0.0000000 G(3)= 0.1261511 0.1261511 -0.1261511
Unit cell volume ucvol= 1.2452788E+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 16
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= 30 30 30
ecut(hartree)= 32.000 => boxcut(ratio)= 2.10411
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
- Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
- 28.00000 18.00000 20061204 znucl, zion, pspdat
7 7 2 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.30000000
3 radial meshes are used:
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.11804E-04 BB= 0.35000E-01
- mesh 2: r(i)=step*(i-1), size= 921 , step= 0.25000E-02
- mesh 3: r(i)=AA*exp(BB*(i-2)), size= 391 , AA= 0.11804E-04 BB= 0.35000E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): Oxygen
- 8.00000 6.00000 20050722 znucl, zion, pspdat
7 11 2 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 1.21105161
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 509 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
1.33188396E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 15 bands with npw= 138 for ikpt= 1 by node 0
P newkpt: treating 15 bands with npw= 138 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 138.000 138.000
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 30, nline: 5, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -186.40358964912 -1.86E+02 2.99E-06 3.20E+01 1.996
ETOT 2 -185.82539814265 5.78E-01 6.96E-17 1.05E+02 1.761
ETOT 3 -185.77322760032 5.22E-02 3.52E-21 9.29E+01 1.819
ETOT 4 -185.54130709846 2.32E-01 4.01E-19 2.99E+01 1.997
ETOT 5 -185.46494048350 7.64E-02 2.50E-17 6.29E+00 2.000
ETOT 6 -185.46218592885 2.75E-03 1.49E-21 4.56E+00 1.999
ETOT 7 -185.44873691355 1.34E-02 8.88E-21 5.54E-02 1.999
ETOT 8 -185.44865617686 8.07E-05 3.04E-23 3.13E-02 1.999
ETOT 9 -185.44858066852 7.55E-05 1.09E-22 1.89E-03 1.999
ETOT 10 -185.44857694957 3.72E-06 2.62E-21 2.50E-05 1.999
ETOT 11 -185.44857692704 2.25E-08 9.43E-25 8.14E-06 1.999
ETOT 12 -185.44857690760 1.94E-08 1.18E-24 8.61E-08 1.999
ETOT 13 -185.44857690735 2.45E-10 2.78E-28 3.68E-09 1.999
At SCF step 13 nres2 = 3.68E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.27945640E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.27945640E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.27945640E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9635000, 3.9635000, ]
- [ 3.9635000, 0.0000000, 3.9635000, ]
- [ 3.9635000, 3.9635000, 0.0000000, ]
lattice_lengths: [ 5.60524, 5.60524, 5.60524, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2452788E+02
convergence: {deltae: 2.447E-10, res2: 3.684E-09, residm: 2.776E-28, diffor: null, }
etotal : -1.85448577E+02
entropy : 0.00000000E+00
fermie : 2.64806435E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.27945640E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.27945640E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.27945640E-02, ]
pressure_GPa: -6.7064E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.30000 9.158431 8.029017 17.187448 1.129414
2 1.21105 2.131852 1.478570 3.610422 0.653282
---------------------------------------------------------------------
Sum: 11.290283 9.507587 20.797870 1.782697
Total magnetization (from the atomic spheres): 1.782697
Total magnetization (exact up - dn): 1.999125
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.046477837828663
Compensation charge over fine fft grid = 11.046531638700630
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.90934 -0.96886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.96886 -0.56997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -2.34416 0.00000 0.00000 -0.52407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -2.34416 0.00000 0.00000 -0.52407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -2.34416 0.00000 0.00000 -0.52407 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.52407 0.00000 0.00000 -0.32269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.52407 0.00000 0.00000 -0.32269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.52407 0.00000 0.00000 -0.32269 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40545 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40545 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.42458 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40545 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.42458
max. value= 2.91E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
-2.88385 -0.95831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.95831 -0.56994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -2.30978 0.00000 0.00000 -0.51436 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -2.30978 0.00000 0.00000 -0.51436 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -2.30978 0.00000 0.00000 -0.51436 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.51436 0.00000 0.00000 -0.32115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.51436 0.00000 0.00000 -0.32115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.51436 0.00000 0.00000 -0.32115 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38531 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38531 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37782 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38531 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37782
max. value= 2.88E+00, min. value= 0.00E+00
Atom # 2 - Spin component 1
0.65763 1.10792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.10792 1.86355 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.32692 0.00000 0.00000 -0.38125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.32692 0.00000 0.00000 -0.38125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.32692 0.00000 0.00000 -0.38125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.38125 0.00000 0.00000 -0.41322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.38125 0.00000 0.00000 -0.41322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.38125 0.00000 0.00000 -0.41322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01861 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01861 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01862 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01861 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01862 0.00000 0.00000 0.00000 0.00000 -0.01739
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588
max. value= 1.86E+00, min. value= 0.00E+00
Atom # 2 - Spin component 2
0.64353 1.08389 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.08389 1.82247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.30939 0.00000 0.00000 -0.35601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30939 0.00000 0.00000 -0.35601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30939 0.00000 0.00000 -0.35601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.35601 0.00000 0.00000 -0.37704 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.35601 0.00000 0.00000 -0.37704 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.35601 0.00000 0.00000 -0.37704 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01775 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01775 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01777 0.00000 0.00000 0.00000 0.00000 -0.01648 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01775 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01777 0.00000 0.00000 0.00000 0.00000 -0.01648
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01487 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01487 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01648 0.00000 0.00000 0.00000 0.00000 -0.01489 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01487 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01648 0.00000 0.00000 0.00000 0.00000 -0.01489
max. value= 1.82E+00, min. value= 0.00E+00
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.01370 -0.05813 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.05813 0.20852 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.84739 0.00000 0.00000 0.23153 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.84739 0.00000 0.00000 0.23153 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.84739 0.00000 0.00000 0.23153 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.23153 0.00000 0.00000 0.08123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.23153 0.00000 0.00000 0.08123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.23153 0.00000 0.00000 0.08123 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93530 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93530 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.97894 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93530 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.97894
max. value= 1.01E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
1.01550 -0.06383 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.06383 0.22590 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.84510 0.00000 0.00000 0.23416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.84510 0.00000 0.00000 0.23416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.84510 0.00000 0.00000 0.23416 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.23416 0.00000 0.00000 0.08469 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.23416 0.00000 0.00000 0.08469 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.23416 0.00000 0.00000 0.08469 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93231 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93231 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37177 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93231 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37177
max. value= 1.02E+00, min. value= 0.00E+00
Atom # 2 - Spin component 1
1.18617 -0.08247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.08247 0.00717 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.30503 0.00000 0.00000 -0.69821 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 2.30503 0.00000 0.00000 -0.69821 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 2.30503 0.00000 0.00000 -0.69821 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.69821 0.00000 0.00000 0.24280 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69821 0.00000 0.00000 0.24280 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.69821 0.00000 0.00000 0.24280 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05902 0.00000 0.00000 0.00000 0.00000 -0.05910 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05902 0.00000 0.00000 0.00000 0.00000 -0.05910 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02749 0.00000 0.00000 0.00000 0.00000 -0.02565 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05902 0.00000 0.00000 0.00000 0.00000 -0.05910 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02749 0.00000 0.00000 0.00000 0.00000 -0.02565
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05910 0.00000 0.00000 0.00000 0.00000 0.05919 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05910 0.00000 0.00000 0.00000 0.00000 0.05919 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02565 0.00000 0.00000 0.00000 0.00000 0.02393 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05910 0.00000 0.00000 0.00000 0.00000 0.05919 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02565 0.00000 0.00000 0.00000 0.00000 0.02393
max. value= 2.31E+00, min. value= 0.00E+00
Atom # 2 - Spin component 2
1.23229 -0.10929 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.10929 0.01102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.85867 0.00000 0.00000 -0.68235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.85867 0.00000 0.00000 -0.68235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.85867 0.00000 0.00000 -0.68235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.68235 0.00000 0.00000 0.25884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.68235 0.00000 0.00000 0.25884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.68235 0.00000 0.00000 0.25884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05741 0.00000 0.00000 0.00000 0.00000 -0.05742 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05741 0.00000 0.00000 0.00000 0.00000 -0.05742 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02740 0.00000 0.00000 0.00000 0.00000 -0.02554 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05741 0.00000 0.00000 0.00000 0.00000 -0.05742 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02740 0.00000 0.00000 0.00000 0.00000 -0.02554
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05742 0.00000 0.00000 0.00000 0.00000 0.05745 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05742 0.00000 0.00000 0.00000 0.00000 0.05745 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02554 0.00000 0.00000 0.00000 0.00000 0.02380 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05742 0.00000 0.00000 0.00000 0.00000 0.05745 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02554 0.00000 0.00000 0.00000 0.00000 0.02380
max. value= 1.86E+00, min. value= 0.00E+00
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.93530 0.00000 0.00000 0.00000 0.00000
0.00000 0.93530 0.00000 0.00000 0.00000
0.00000 0.00000 0.97894 0.00000 0.00000
0.00000 0.00000 0.00000 0.93530 0.00000
0.00000 0.00000 0.00000 0.00000 0.97894
Atom # 1 - L=2 ONLY - Spin component 2
0.93231 0.00000 0.00000 0.00000 0.00000
0.00000 0.93231 0.00000 0.00000 0.00000
0.00000 0.00000 0.37177 0.00000 0.00000
0.00000 0.00000 0.00000 0.93231 0.00000
0.00000 0.00000 0.00000 0.00000 0.37177
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 4.39683
Atom 1. Occ. for lpawu and for spin 2 = 3.26775
=> On atom 1, local Mag. for lpawu is -1.129085
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.86326 0.00000 0.00000 0.00000 0.00000
0.00000 0.86326 0.00000 0.00000 0.00000
0.00000 0.00000 0.90353 0.00000 0.00000
0.00000 0.00000 0.00000 0.86326 0.00000
0.00000 0.00000 0.00000 0.00000 0.90353
Occupation matrix for spin 2
0.86050 0.00000 0.00000 0.00000 0.00000
0.00000 0.86050 0.00000 0.00000 0.00000
0.00000 0.00000 0.34313 0.00000 0.00000
0.00000 0.00000 0.00000 0.86050 0.00000
0.00000 0.00000 0.00000 0.00000 0.34313
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.043E-30; max= 27.759E-29
0.5000 0.5000 0.5000 1 2.77591E-28 kpt; spin; max resid(k); each band:
2.78E-28 1.69E-29 1.55E-29 3.52E-29 1.14E-28 4.74E-30 1.63E-30 4.12E-30
3.43E-30 8.50E-31 3.36E-29 3.47E-30 3.05E-30 2.97E-29 7.43E-31
0.5000 0.5000 0.5000 2 2.28226E-28 kpt; spin; max resid(k); each band:
1.87E-28 9.42E-30 1.68E-29 3.32E-29 1.01E-29 1.04E-30 2.76E-30 9.65E-30
2.11E-30 3.71E-30 2.28E-28 2.46E-30 2.48E-30 6.21E-29 2.06E-28
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
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
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09739386624646 2.09739386624646 2.09739386624646
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -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
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 t45o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.26481 Average Vxc (hartree)= -0.51814
Magnetization (Bohr magneton)= 1.99910906E+00
Total spin up = 1.29995545E+01 Total spin down = 1.10004455E+01
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 15, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-3.55569 -2.16060 -2.16060 -2.13980 -0.50927 -0.07662 -0.01066 -0.01066
0.14448 0.14448 0.18049 0.23390 0.23390 0.49636 0.64939
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 0.99978 0.99978 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 15, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-3.50897 -2.11573 -2.11573 -2.09557 -0.45627 -0.04823 0.03795 0.03795
0.17532 0.17532 0.21388 0.29570 0.29570 0.50539 0.68461
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 0.00022 0.00022 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.9885E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.9461E+00 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 8.7072E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 8.7072E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 2.4000E+01
Spin up density [el/Bohr^3]
) Maximum= 1.0442E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.0220E+00 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 4.1588E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 4.1588E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 1.3000E+01
Spin down density [el/Bohr^3]
) Maximum= 9.4435E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 9.2407E-01 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 4.5484E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 4.5484E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 1.1000E+01
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 2.2009E-01 at reduced coord. 0.5000 0.5000 0.5000
)Next maximum= 2.1360E-01 at reduced coord. 0.5000 0.5000 0.5333
) Minimum= -6.9602E-04 at reduced coord. 0.4333 0.0000 0.0000
)Next minimum= -6.9602E-04 at reduced coord. 0.5667 0.0000 0.0000
Integrated= 1.9991E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 2.0478E-01 at reduced coord. 0.5000 0.5000 0.5000
)Next maximum= 2.0471E-01 at reduced coord. 0.5000 0.5000 0.5333
) Minimum= -4.4750E-02 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= -4.4750E-02 at reduced coord. 0.2333 0.2667 0.2333
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.24365883665149E+01
hartree : 2.76541457699838E+01
xc : -1.60574705120166E+01
Ewald energy : -1.18956266545226E+02
psp_core : 1.06954683193368E+01
local_psp : -7.52253367868280E+01
spherical_terms : -3.59956752277492E+01
internal : -1.85448546615985E+02
'-kT*entropy' : -3.08903518624391E-05
total_energy : -1.85448577506337E+02
total_energy_eV : -5.04631242881589E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.93867100266974E+01
Ewald energy : -1.18956266545226E+02
psp_core : 1.06954683193368E+01
xc_dc : -2.26305166352867E+01
spherical_terms : -3.51705211291291E+01
internal : -1.85448546017003E+02
'-kT*entropy' : -3.08903518624391E-05
total_energy_dc : -1.85448576907355E+02
total_energy_dc_eV : -5.04631241251676E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.27945640E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.27945640E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.27945640E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.7064E+02 GPa]
- sigma(1 1)= 6.70639114E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.70639114E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.70639114E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 15, nsppol: 2, nspinor: 1, nspden: 2, mpw: 138, }
cutoff_energies: {ecut: 8.0, pawecutdg: 32.0, }
electrons: {nelect: 2.40000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67500000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9635000 3.9635000 G(1)= -0.1261511 0.1261511 0.1261511
R(2)= 3.9635000 0.0000000 3.9635000 G(2)= 0.1261511 -0.1261511 0.1261511
R(3)= 3.9635000 3.9635000 0.0000000 G(3)= 0.1261511 0.1261511 -0.1261511
Unit cell volume ucvol= 1.2452788E+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 16
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= 30 30 30
ecut(hartree)= 32.000 => boxcut(ratio)= 2.10411
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t45o_DS1_WFK
P newkpt: treating 15 bands with npw= 138 for ikpt= 1 by node 0
P newkpt: treating 15 bands with npw= 138 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 138.000 138.000
- ( number of procs used in dmft ) = 1
******************************************
DFT+DMFT Method is used
******************************************
DMFT check: no solver and U=J=0
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 1, nline: 5, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
(Edmft 1 0.00000000000)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.98691 -0.00000 -0.00000 -0.00000 0.00000
-0.00000 0.98691 0.00000 0.00000 0.00000
-0.00000 0.00000 0.99949 0.00000 0.00000
-0.00000 0.00000 -0.00000 0.98691 0.00000
0.00000 0.00000 0.00000 0.00000 0.99949
-- polarization spin component 2
0.98757 -0.00000 -0.00000 -0.00000 0.00000
-0.00000 0.98757 -0.00000 -0.00000 0.00000
-0.00000 -0.00000 0.38900 -0.00000 0.00000
-0.00000 -0.00000 -0.00000 0.98757 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.38900
ETOT 1 -185.38922626037 -1.85E+02 1.47E-25 5.06E-03 1.972
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.26345950E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.26345950E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.26345950E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
density residual= 5.057E-03 exceeds tolvrs= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9635000, 3.9635000, ]
- [ 3.9635000, 0.0000000, 3.9635000, ]
- [ 3.9635000, 3.9635000, 0.0000000, ]
lattice_lengths: [ 5.60524, 5.60524, 5.60524, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2452788E+02
convergence: {deltae: -1.854E+02, res2: 5.057E-03, residm: 1.467E-25, diffor: 0.000E+00, }
etotal : -1.85389226E+02
entropy : 0.00000000E+00
fermie : 2.64804399E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.26345950E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.26345950E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.26345950E-02, ]
pressure_GPa: -6.6593E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.30000 9.146697 8.032711 17.179409 1.113986
2 1.21105 2.130807 1.485259 3.616066 0.645548
---------------------------------------------------------------------
Sum: 11.277504 9.517970 20.795474 1.759534
Total magnetization (from the atomic spheres): 1.759534
Total magnetization (exact up - dn): 1.972432
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.046472891295199
Compensation charge over fine fft grid = 11.044842715366460
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.90934 -0.96886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.96886 -0.56997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -2.34417 0.00000 0.00000 -0.52408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -2.34417 0.00000 0.00000 -0.52408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -2.34417 0.00000 0.00000 -0.52408 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.52408 0.00000 0.00000 -0.32269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.52408 0.00000 0.00000 -0.32269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.52408 0.00000 0.00000 -0.32269 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40545 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40545 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.42459 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40545 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.42459
max. value= 2.91E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
-2.88385 -0.95831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.95831 -0.56994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -2.30978 0.00000 0.00000 -0.51436 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -2.30978 0.00000 0.00000 -0.51436 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -2.30978 0.00000 0.00000 -0.51436 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.51436 0.00000 0.00000 -0.32115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.51436 0.00000 0.00000 -0.32115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.51436 0.00000 0.00000 -0.32115 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38531 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38531 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37783 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38531 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37783
max. value= 2.88E+00, min. value= 0.00E+00
Atom # 2 - Spin component 1
0.65763 1.10792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.10792 1.86355 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.32692 0.00000 0.00000 -0.38125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.32692 0.00000 0.00000 -0.38125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.32692 0.00000 0.00000 -0.38125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.38125 0.00000 0.00000 -0.41322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.38125 0.00000 0.00000 -0.41322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.38125 0.00000 0.00000 -0.41322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01861 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01861 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01862 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01861 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01862 0.00000 0.00000 0.00000 0.00000 -0.01739
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588
max. value= 1.86E+00, min. value= 0.00E+00
Atom # 2 - Spin component 2
0.64353 1.08389 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.08389 1.82247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.30939 0.00000 0.00000 -0.35601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30939 0.00000 0.00000 -0.35601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30939 0.00000 0.00000 -0.35601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.35601 0.00000 0.00000 -0.37703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.35601 0.00000 0.00000 -0.37703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.35601 0.00000 0.00000 -0.37703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01775 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01775 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01777 0.00000 0.00000 0.00000 0.00000 -0.01648 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01775 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01777 0.00000 0.00000 0.00000 0.00000 -0.01648
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01487 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01487 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01648 0.00000 0.00000 0.00000 0.00000 -0.01489 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01487 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01648 0.00000 0.00000 0.00000 0.00000 -0.01489
max. value= 1.82E+00, min. value= 0.00E+00
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.01067 -0.05833 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.05833 0.20875 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.84557 0.00000 0.00000 0.23099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.84557 0.00000 0.00000 0.23099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.84557 0.00000 0.00000 0.23099 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.23099 0.00000 0.00000 0.08114 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.23099 0.00000 0.00000 0.08114 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.23099 0.00000 0.00000 0.08114 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93481 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93481 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.97857 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93481 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.97857
max. value= 1.01E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
1.01250 -0.06404 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.06404 0.22612 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.84331 0.00000 0.00000 0.23362 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.84331 0.00000 0.00000 0.23362 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.84331 0.00000 0.00000 0.23362 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.23362 0.00000 0.00000 0.08460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.23362 0.00000 0.00000 0.08460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.23362 0.00000 0.00000 0.08460 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93185 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93185 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37938 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93185 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37938
max. value= 1.01E+00, min. value= 0.00E+00
Atom # 2 - Spin component 1
1.18497 -0.08239 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.08239 0.00720 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.30383 0.00000 0.00000 -0.69776 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 2.30383 0.00000 0.00000 -0.69776 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 2.30383 0.00000 0.00000 -0.69776 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.69776 0.00000 0.00000 0.24265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69776 0.00000 0.00000 0.24265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.69776 0.00000 0.00000 0.24265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05890 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05890 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02743 0.00000 0.00000 0.00000 0.00000 -0.02560 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05890 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02743 0.00000 0.00000 0.00000 0.00000 -0.02560
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000 0.00000 0.05907 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000 0.00000 0.05907 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02560 0.00000 0.00000 0.00000 0.00000 0.02388 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000 0.00000 0.05907 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02560 0.00000 0.00000 0.00000 0.00000 0.02388
max. value= 2.30E+00, min. value= 0.00E+00
Atom # 2 - Spin component 2
1.23108 -0.10918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.10918 0.01105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.86406 0.00000 0.00000 -0.68275 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.86406 0.00000 0.00000 -0.68275 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.86406 0.00000 0.00000 -0.68275 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.68275 0.00000 0.00000 0.25879 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.68275 0.00000 0.00000 0.25879 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.68275 0.00000 0.00000 0.25879 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05729 0.00000 0.00000 0.00000 0.00000 -0.05730 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05729 0.00000 0.00000 0.00000 0.00000 -0.05730 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02734 0.00000 0.00000 0.00000 0.00000 -0.02548 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05729 0.00000 0.00000 0.00000 0.00000 -0.05730 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02734 0.00000 0.00000 0.00000 0.00000 -0.02548
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05730 0.00000 0.00000 0.00000 0.00000 0.05733 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05730 0.00000 0.00000 0.00000 0.00000 0.05733 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02548 0.00000 0.00000 0.00000 0.00000 0.02375 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05730 0.00000 0.00000 0.00000 0.00000 0.05733 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02548 0.00000 0.00000 0.00000 0.00000 0.02375
max. value= 1.86E+00, min. value= 0.00E+00
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.93481 0.00000 0.00000 0.00000 0.00000
0.00000 0.93481 0.00000 0.00000 0.00000
0.00000 0.00000 0.97857 0.00000 0.00000
0.00000 0.00000 0.00000 0.93481 0.00000
0.00000 0.00000 0.00000 0.00000 0.97857
Atom # 1 - L=2 ONLY - Spin component 2
0.93185 0.00000 0.00000 0.00000 0.00000
0.00000 0.93185 0.00000 0.00000 0.00000
0.00000 0.00000 0.37938 0.00000 0.00000
0.00000 0.00000 0.00000 0.93185 0.00000
0.00000 0.00000 0.00000 0.00000 0.37938
---------- 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 = 4.39480
Atom 1. Occ. for lpawu and for spin 2 = 3.28052
=> On atom 1, local Mag. for lpawu is -1.114276
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.86280 0.00000 0.00000 0.00000 0.00000
0.00000 0.86280 0.00000 0.00000 0.00000
0.00000 0.00000 0.90319 0.00000 0.00000
0.00000 0.00000 0.00000 0.86280 0.00000
0.00000 0.00000 0.00000 0.00000 0.90319
Occupation matrix for spin 2
0.86007 0.00000 0.00000 0.00000 0.00000
0.00000 0.86007 0.00000 0.00000 0.00000
0.00000 0.00000 0.35015 0.00000 0.00000
0.00000 0.00000 0.00000 0.86007 0.00000
0.00000 0.00000 0.00000 0.00000 0.35015
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.103E-28; max= 14.672E-26
0.5000 0.5000 0.5000 1 1.46720E-25 kpt; spin; max resid(k); each band:
1.23E-28 8.82E-30 1.26E-29 3.00E-29 5.47E-29 3.29E-30 4.60E-30 2.33E-30
2.09E-30 2.70E-30 2.76E-29 2.53E-30 2.78E-30 2.36E-29 1.47E-25
0.5000 0.5000 0.5000 2 7.74963E-29 kpt; spin; max resid(k); each band:
7.75E-29 1.15E-29 9.33E-30 1.96E-29 6.05E-29 2.40E-30 1.14E-30 4.87E-30
2.20E-30 1.62E-30 1.23E-29 1.22E-30 2.55E-30 8.16E-30 7.41E-29
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
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
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09739386624646 2.09739386624646 2.09739386624646
length scales= 7.927000000000 7.927000000000 7.927000000000 bohr
= 4.194787732493 4.194787732493 4.194787732493 angstroms
prteigrs : about to open file t45o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.26480 Average Vxc (hartree)= -0.51814
Magnetization (Bohr magneton)= 1.97241556E+00
Total spin up = 1.29862074E+01 Total spin down = 1.10137919E+01
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 15, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-3.55569 -2.16061 -2.16061 -2.13981 -0.50927 -0.07662 -0.01066 -0.01066
0.14447 0.14447 0.18048 0.23390 0.23390 0.49636 0.64939
occupation numbers for kpt# 1
0.99684 0.99783 0.99783 0.99784 0.99899 0.99930 0.99935 0.99935
0.99947 0.99947 0.99950 0.99957 0.99957 0.00060 0.00071
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 15, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-3.50897 -2.11574 -2.11574 -2.09557 -0.45627 -0.04823 0.03794 0.03794
0.17531 0.17531 0.21388 0.29570 0.29570 0.50539 0.68461
occupation numbers for kpt# 1
0.99688 0.99786 0.99786 0.99787 0.99903 0.99932 0.99938 0.99938
0.99949 0.99949 0.99953 0.01318 0.01318 0.00060 0.00074
Total charge density [el/Bohr^3]
) Maximum= 1.9863E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.9439E+00 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 8.7400E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 8.7400E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 2.4000E+01
Spin up density [el/Bohr^3]
) Maximum= 1.0424E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.0203E+00 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 4.1749E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 4.1749E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 1.2986E+01
Spin down density [el/Bohr^3]
) Maximum= 9.4390E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 9.2363E-01 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 4.5651E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 4.5651E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 1.1014E+01
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 2.1756E-01 at reduced coord. 0.5000 0.5000 0.5000
)Next maximum= 2.1114E-01 at reduced coord. 0.5000 0.5000 0.5333
) Minimum= -6.9659E-04 at reduced coord. 0.4333 0.0000 0.0000
)Next minimum= -6.9659E-04 at reduced coord. 0.5667 0.0000 0.0000
Integrated= 1.9724E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 2.0206E-01 at reduced coord. 0.5000 0.5000 0.5000
)Next maximum= 2.0199E-01 at reduced coord. 0.5000 0.5000 0.5333
) Minimum= -4.4651E-02 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= -4.4651E-02 at reduced coord. 0.2333 0.2667 0.2333
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.24524993233131E+01
hartree : 2.76541033779573E+01
xc : -1.60574668655234E+01
Ewald energy : -1.18956266545226E+02
psp_core : 1.06954683193368E+01
local_psp : -7.52252912410358E+01
spherical_terms : -3.59956814289605E+01
internal : -1.85432635060139E+02
'-kT*entropy' : -3.08894638433016E-05
total_energy : -1.85432665949603E+02
total_energy_eV : -5.04587945333779E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.93274454742453E+01
Ewald energy : -1.18956266545226E+02
psp_core : 1.06954683193368E+01
xc_dc : -2.26304754213666E+01
spherical_terms : -3.51704762494068E+01
internal : -1.85389195370908E+02
'-kT*entropy' : -3.08894638433016E-05
total_energy_dc : -1.85389226260372E+02
total_energy_dc_eV : -5.04469739927938E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.26345950E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.26345950E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.26345950E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.6593E+02 GPa]
- sigma(1 1)= 6.65932665E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.65932665E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.65932665E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 15, nsppol: 2, nspinor: 1, nspden: 2, mpw: 138, }
cutoff_energies: {ecut: 8.0, pawecutdg: 32.0, }
electrons: {nelect: 2.40000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67500000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
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)= 3.9635000 3.9635000 0.0000000 G(3)= 0.1261511 0.1261511 -0.1261511
Unit cell volume ucvol= 1.2452788E+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 16
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= 30 30 30
ecut(hartree)= 32.000 => boxcut(ratio)= 2.10411
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t45o_DS2_WFK
P newkpt: treating 15 bands with npw= 138 for ikpt= 1 by node 0
P newkpt: treating 15 bands with npw= 138 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 138.000 138.000
- ( number of procs used in dmft ) = 1
******************************************
DFT+DMFT Method is used
******************************************
DMFT check: static solver
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 1, nline: 5, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
(Edmft 1 0.06700053831)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.98871 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.98871 -0.00000 0.00000 -0.00000
0.00000 -0.00000 0.99943 -0.00000 0.00000
0.00000 0.00000 0.00000 0.98871 -0.00000
-0.00000 -0.00000 0.00000 0.00000 0.99943
-- polarization spin component 2
0.98959 0.00000 -0.00000 0.00000 0.00000
-0.00000 0.98959 0.00000 0.00000 0.00000
-0.00000 0.00000 0.37611 -0.00000 0.00000
0.00000 0.00000 -0.00000 0.98959 0.00000
0.00000 -0.00000 0.00000 0.00000 0.37611
ETOT 1 -185.32158492066 -1.85E+02 2.83E-21 7.27E-03 1.972
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.27555309E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.27555309E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.27555309E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
density residual= 7.266E-03 exceeds tolvrs= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9635000, 3.9635000, ]
- [ 3.9635000, 0.0000000, 3.9635000, ]
- [ 3.9635000, 3.9635000, 0.0000000, ]
lattice_lengths: [ 5.60524, 5.60524, 5.60524, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2452788E+02
convergence: {deltae: -1.853E+02, res2: 7.266E-03, residm: 2.828E-21, diffor: 0.000E+00, }
etotal : -1.85321585E+02
entropy : 0.00000000E+00
fermie : 2.63523727E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.27555309E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.27555309E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.27555309E-02, ]
pressure_GPa: -6.6949E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.30000 9.153888 8.015300 17.169188 1.138588
2 1.21105 2.124706 1.496175 3.620881 0.628532
---------------------------------------------------------------------
Sum: 11.278594 9.511475 20.790069 1.767119
Total magnetization (from the atomic spheres): 1.767119
Total magnetization (exact up - dn): 1.971827
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.044783799575198
Compensation charge over fine fft grid = 11.039945446507254
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.91197 -0.96994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.96994 -0.57022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -2.34763 0.00000 0.00000 -0.52494 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -2.34763 0.00000 0.00000 -0.52494 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -2.34763 0.00000 0.00000 -0.52494 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.52494 0.00000 0.00000 -0.32286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.52494 0.00000 0.00000 -0.32286 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.52494 0.00000 0.00000 -0.32286 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40851 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40851 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.42739 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40851 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.42739
max. value= 2.91E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
-2.88676 -0.95949 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.95949 -0.57018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -2.31361 0.00000 0.00000 -0.51533 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -2.31361 0.00000 0.00000 -0.51533 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -2.31361 0.00000 0.00000 -0.51533 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.51533 0.00000 0.00000 -0.32133 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.51533 0.00000 0.00000 -0.32133 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.51533 0.00000 0.00000 -0.32133 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38856 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38856 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38116 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38856 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38116
max. value= 2.89E+00, min. value= 0.00E+00
Atom # 2 - Spin component 1
0.65736 1.10744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.10744 1.86269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.32625 0.00000 0.00000 -0.38028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.32625 0.00000 0.00000 -0.38028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.32625 0.00000 0.00000 -0.38028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.38028 0.00000 0.00000 -0.41184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.38028 0.00000 0.00000 -0.41184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.38028 0.00000 0.00000 -0.41184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01858 0.00000 0.00000 0.00000 0.00000 -0.01735 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01858 0.00000 0.00000 0.00000 0.00000 -0.01735 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01858 0.00000 0.00000 0.00000 0.00000 -0.01735 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01858 0.00000 0.00000 0.00000 0.00000 -0.01735 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01858 0.00000 0.00000 0.00000 0.00000 -0.01735
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01735 0.00000 0.00000 0.00000 0.00000 -0.01584 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01735 0.00000 0.00000 0.00000 0.00000 -0.01584 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01735 0.00000 0.00000 0.00000 0.00000 -0.01584 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01735 0.00000 0.00000 0.00000 0.00000 -0.01584 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01735 0.00000 0.00000 0.00000 0.00000 -0.01584
max. value= 1.86E+00, min. value= 0.00E+00
Atom # 2 - Spin component 2
0.64340 1.08364 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.08364 1.82202 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.30883 0.00000 0.00000 -0.35521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30883 0.00000 0.00000 -0.35521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30883 0.00000 0.00000 -0.35521 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.35521 0.00000 0.00000 -0.37589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.35521 0.00000 0.00000 -0.37589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.35521 0.00000 0.00000 -0.37589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01772 0.00000 0.00000 0.00000 0.00000 -0.01642 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01772 0.00000 0.00000 0.00000 0.00000 -0.01642 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01774 0.00000 0.00000 0.00000 0.00000 -0.01644 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01772 0.00000 0.00000 0.00000 0.00000 -0.01642 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01774 0.00000 0.00000 0.00000 0.00000 -0.01644
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01642 0.00000 0.00000 0.00000 0.00000 -0.01483 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01642 0.00000 0.00000 0.00000 0.00000 -0.01483 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01644 0.00000 0.00000 0.00000 0.00000 -0.01485 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01642 0.00000 0.00000 0.00000 0.00000 -0.01483 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01644 0.00000 0.00000 0.00000 0.00000 -0.01485
max. value= 1.82E+00, min. value= 0.00E+00
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.01105 -0.05902 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.05902 0.20987 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.84587 0.00000 0.00000 0.23058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.84587 0.00000 0.00000 0.23058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.84587 0.00000 0.00000 0.23058 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.23058 0.00000 0.00000 0.08096 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.23058 0.00000 0.00000 0.08096 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.23058 0.00000 0.00000 0.08096 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93706 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93706 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.97891 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93706 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.97891
max. value= 1.01E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
1.01299 -0.06495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.06495 0.22766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.84365 0.00000 0.00000 0.23317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.84365 0.00000 0.00000 0.23317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.84365 0.00000 0.00000 0.23317 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.23317 0.00000 0.00000 0.08438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.23317 0.00000 0.00000 0.08438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.23317 0.00000 0.00000 0.08438 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93436 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93436 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.36698 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93436 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.36698
max. value= 1.01E+00, min. value= 0.00E+00
Atom # 2 - Spin component 1
1.18686 -0.08338 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.08338 0.00733 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.30395 0.00000 0.00000 -0.69951 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 2.30395 0.00000 0.00000 -0.69951 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 2.30395 0.00000 0.00000 -0.69951 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.69951 0.00000 0.00000 0.24329 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69951 0.00000 0.00000 0.24329 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.69951 0.00000 0.00000 0.24329 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05896 0.00000 0.00000 0.00000 0.00000 -0.05904 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05896 0.00000 0.00000 0.00000 0.00000 -0.05904 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02748 0.00000 0.00000 0.00000 0.00000 -0.02565 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05896 0.00000 0.00000 0.00000 0.00000 -0.05904 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02748 0.00000 0.00000 0.00000 0.00000 -0.02565
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05904 0.00000 0.00000 0.00000 0.00000 0.05914 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05904 0.00000 0.00000 0.00000 0.00000 0.05914 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02565 0.00000 0.00000 0.00000 0.00000 0.02393 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05904 0.00000 0.00000 0.00000 0.00000 0.05914 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02565 0.00000 0.00000 0.00000 0.00000 0.02393
max. value= 2.30E+00, min. value= 0.00E+00
Atom # 2 - Spin component 2
1.23230 -0.10991 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.10991 0.01116 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.88039 0.00000 0.00000 -0.68712 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.88039 0.00000 0.00000 -0.68712 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.88039 0.00000 0.00000 -0.68712 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.68712 0.00000 0.00000 0.25979 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.68712 0.00000 0.00000 0.25979 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.68712 0.00000 0.00000 0.25979 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05738 0.00000 0.00000 0.00000 0.00000 -0.05739 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05738 0.00000 0.00000 0.00000 0.00000 -0.05739 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02739 0.00000 0.00000 0.00000 0.00000 -0.02554 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05738 0.00000 0.00000 0.00000 0.00000 -0.05739 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02739 0.00000 0.00000 0.00000 0.00000 -0.02554
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05739 0.00000 0.00000 0.00000 0.00000 0.05743 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05739 0.00000 0.00000 0.00000 0.00000 0.05743 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02554 0.00000 0.00000 0.00000 0.00000 0.02381 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05739 0.00000 0.00000 0.00000 0.00000 0.05743 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02554 0.00000 0.00000 0.00000 0.00000 0.02381
max. value= 1.88E+00, min. value= 0.00E+00
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.93706 0.00000 0.00000 0.00000 0.00000
0.00000 0.93706 0.00000 0.00000 0.00000
0.00000 0.00000 0.97891 0.00000 0.00000
0.00000 0.00000 0.00000 0.93706 0.00000
0.00000 0.00000 0.00000 0.00000 0.97891
Atom # 1 - L=2 ONLY - Spin component 2
0.93436 0.00000 0.00000 0.00000 0.00000
0.00000 0.93436 0.00000 0.00000 0.00000
0.00000 0.00000 0.36698 0.00000 0.00000
0.00000 0.00000 0.00000 0.93436 0.00000
0.00000 0.00000 0.00000 0.00000 0.36698
---------- 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 = 4.40165
Atom 1. Occ. for lpawu and for spin 2 = 3.26459
=> On atom 1, local Mag. for lpawu is -1.137058
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.86488 0.00000 0.00000 0.00000 0.00000
0.00000 0.86488 0.00000 0.00000 0.00000
0.00000 0.00000 0.90350 0.00000 0.00000
0.00000 0.00000 0.00000 0.86488 0.00000
0.00000 0.00000 0.00000 0.00000 0.90350
Occupation matrix for spin 2
0.86239 0.00000 0.00000 0.00000 0.00000
0.00000 0.86239 0.00000 0.00000 0.00000
0.00000 0.00000 0.33871 0.00000 0.00000
0.00000 0.00000 0.00000 0.86239 0.00000
0.00000 0.00000 0.00000 0.00000 0.33871
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.723E-23; max= 28.278E-22
0.5000 0.5000 0.5000 1 2.97270E-22 kpt; spin; max resid(k); each band:
1.40E-23 3.72E-25 3.72E-25 5.50E-24 2.78E-23 8.37E-25 7.55E-28 7.61E-28
3.58E-28 3.58E-28 7.16E-25 1.37E-25 1.37E-25 1.13E-24 2.97E-22
0.5000 0.5000 0.5000 2 2.82784E-21 kpt; spin; max resid(k); each band:
1.79E-23 3.76E-25 3.76E-25 3.73E-24 1.35E-23 9.50E-25 1.36E-28 1.37E-28
5.35E-28 5.33E-28 3.09E-24 1.26E-25 1.26E-25 6.59E-25 2.83E-21
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
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
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09739386624646 2.09739386624646 2.09739386624646
length scales= 7.927000000000 7.927000000000 7.927000000000 bohr
= 4.194787732493 4.194787732493 4.194787732493 angstroms
prteigrs : about to open file t45o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.26352 Average Vxc (hartree)= -0.51814
Magnetization (Bohr magneton)= 1.97181204E+00
Total spin up = 1.29859063E+01 Total spin down = 1.10140943E+01
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 15, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-3.55922 -2.16434 -2.16434 -2.14347 -0.50775 -0.07633 -0.01118 -0.01118
0.14142 0.14142 0.17809 0.23288 0.23288 0.49653 0.65001
occupation numbers for kpt# 1
0.99684 0.99782 0.99782 0.99783 0.99899 0.99928 0.99933 0.99933
0.99943 0.99943 0.99930 0.99952 0.99952 0.00059 0.00088
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 15, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-3.51300 -2.11992 -2.11992 -2.09968 -0.45498 -0.04818 0.03706 0.03706
0.17205 0.17205 0.21126 0.29416 0.29416 0.50552 0.68511
occupation numbers for kpt# 1
0.99687 0.99785 0.99785 0.99786 0.99902 0.99930 0.99899 0.99899
0.99917 0.99917 0.99931 0.01409 0.01409 0.00060 0.00093
Total charge density [el/Bohr^3]
) Maximum= 1.9859E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.9435E+00 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 8.5343E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 8.5343E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 2.4000E+01
Spin up density [el/Bohr^3]
) Maximum= 1.0432E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.0210E+00 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 4.0750E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 4.0750E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 1.2986E+01
Spin down density [el/Bohr^3]
) Maximum= 9.4273E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 9.2249E-01 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 4.4593E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 4.4593E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 1.1014E+01
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 2.1203E-01 at reduced coord. 0.5000 0.5000 0.5000
)Next maximum= 2.0577E-01 at reduced coord. 0.5000 0.5000 0.5333
) Minimum= -6.9531E-04 at reduced coord. 0.4333 0.0000 0.0000
)Next minimum= -6.9531E-04 at reduced coord. 0.5667 0.0000 0.0000
Integrated= 1.9718E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 1.9678E-01 at reduced coord. 0.5000 0.5000 0.5000
)Next maximum= 1.9670E-01 at reduced coord. 0.5000 0.5000 0.5333
) Minimum= -4.5028E-02 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= -4.5028E-02 at reduced coord. 0.2333 0.2667 0.2333
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.24625561835323E+01
hartree : 2.76417173962921E+01
xc : -1.60554330479803E+01
Ewald energy : -1.18956266545226E+02
psp_core : 1.06954683193368E+01
local_psp : -7.52157228659739E+01
spherical_terms : -3.58902415905044E+01
internal : -1.85317922150524E+02
total_energy : -1.85317922150524E+02
total_energy_eV : -5.04275711577550E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.93772204265434E+01
Ewald energy : -1.18956266545226E+02
psp_core : 1.06954683193368E+01
xc_dc : -2.26187519898537E+01
spherical_terms : -3.50648142783725E+01
internal : -1.85321584920659E+02
total_energy_dc : -1.85321584920659E+02
total_energy_dc_eV : -5.04285678481965E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.27555309E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.27555309E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.27555309E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.6949E+02 GPa]
- sigma(1 1)= 6.69490722E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.69490722E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.69490722E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 1, mband: 15, nsppol: 2, nspinor: 1, nspden: 2, mpw: 138, }
cutoff_energies: {ecut: 8.0, pawecutdg: 32.0, }
electrons: {nelect: 2.40000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67500000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9635000 3.9635000 G(1)= -0.1261511 0.1261511 0.1261511
R(2)= 3.9635000 0.0000000 3.9635000 G(2)= 0.1261511 -0.1261511 0.1261511
R(3)= 3.9635000 3.9635000 0.0000000 G(3)= 0.1261511 0.1261511 -0.1261511
Unit cell volume ucvol= 1.2452788E+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 16
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= 30 30 30
ecut(hartree)= 32.000 => boxcut(ratio)= 2.10411
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t45o_DS1_WFK
P newkpt: treating 15 bands with npw= 138 for ikpt= 1 by node 0
P newkpt: treating 15 bands with npw= 138 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 138.000 138.000
- ( number of procs used in dmft ) = 1
******************************************
DFT+DMFT Method is used
******************************************
DMFT check: static solver without renormalization of projectors: should recover DFT+U
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 1, nline: 5, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
(Edmft 1 0.17289234790)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.86367 -0.00000 -0.00000 -0.00000 0.00000
-0.00000 0.86367 0.00000 -0.00000 0.00000
-0.00000 0.00000 0.90315 -0.00000 0.00000
-0.00000 0.00000 0.00000 0.86367 0.00000
0.00000 0.00000 0.00000 -0.00000 0.90315
-- polarization spin component 2
0.86119 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.86119 0.00000 0.00000 -0.00000
-0.00000 -0.00000 0.32517 0.00000 0.00000
-0.00000 0.00000 0.00000 0.86119 0.00000
0.00000 -0.00000 0.00000 0.00000 0.32517
ETOT 1 -185.21563517830 -1.85E+02 1.47E-25 8.56E-02 1.972
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.21865353E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.21865353E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.21865353E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
density residual= 8.559E-02 exceeds tolvrs= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9635000, 3.9635000, ]
- [ 3.9635000, 0.0000000, 3.9635000, ]
- [ 3.9635000, 3.9635000, 0.0000000, ]
lattice_lengths: [ 5.60524, 5.60524, 5.60524, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2452788E+02
convergence: {deltae: -1.852E+02, res2: 8.559E-02, residm: 1.467E-25, diffor: 0.000E+00, }
etotal : -1.85215635E+02
entropy : 0.00000000E+00
fermie : 2.64804399E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.21865353E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.21865353E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.21865353E-02, ]
pressure_GPa: -6.5275E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.30000 9.149557 7.982525 17.132082 1.167032
2 1.21105 2.128859 1.517180 3.646039 0.611679
---------------------------------------------------------------------
Sum: 11.278416 9.499705 20.778120 1.778711
Total magnetization (from the atomic spheres): 1.778711
Total magnetization (exact up - dn): 1.971892
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.046472891295199
Compensation charge over fine fft grid = 11.024415573069790
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.90934 -0.96886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.96886 -0.56997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -2.34417 0.00000 0.00000 -0.52408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -2.34417 0.00000 0.00000 -0.52408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -2.34417 0.00000 0.00000 -0.52408 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.52408 0.00000 0.00000 -0.32269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.52408 0.00000 0.00000 -0.32269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.52408 0.00000 0.00000 -0.32269 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40545 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40545 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.42459 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40545 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.42459
max. value= 2.91E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
-2.88385 -0.95831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.95831 -0.56994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -2.30978 0.00000 0.00000 -0.51436 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -2.30978 0.00000 0.00000 -0.51436 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -2.30978 0.00000 0.00000 -0.51436 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.51436 0.00000 0.00000 -0.32115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.51436 0.00000 0.00000 -0.32115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.51436 0.00000 0.00000 -0.32115 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38531 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38531 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37783 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38531 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37783
max. value= 2.88E+00, min. value= 0.00E+00
Atom # 2 - Spin component 1
0.65763 1.10792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.10792 1.86355 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.32692 0.00000 0.00000 -0.38125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.32692 0.00000 0.00000 -0.38125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.32692 0.00000 0.00000 -0.38125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.38125 0.00000 0.00000 -0.41322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.38125 0.00000 0.00000 -0.41322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.38125 0.00000 0.00000 -0.41322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01861 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01861 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01862 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01861 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01862 0.00000 0.00000 0.00000 0.00000 -0.01739
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588
max. value= 1.86E+00, min. value= 0.00E+00
Atom # 2 - Spin component 2
0.64353 1.08389 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.08389 1.82247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.30939 0.00000 0.00000 -0.35601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30939 0.00000 0.00000 -0.35601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30939 0.00000 0.00000 -0.35601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.35601 0.00000 0.00000 -0.37703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.35601 0.00000 0.00000 -0.37703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.35601 0.00000 0.00000 -0.37703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01775 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01775 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01777 0.00000 0.00000 0.00000 0.00000 -0.01648 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01775 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01777 0.00000 0.00000 0.00000 0.00000 -0.01648
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01487 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01487 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01648 0.00000 0.00000 0.00000 0.00000 -0.01489 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01487 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01648 0.00000 0.00000 0.00000 0.00000 -0.01489
max. value= 1.82E+00, min. value= 0.00E+00
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.01071 -0.05840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.05840 0.20885 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.84556 0.00000 0.00000 0.23099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.84556 0.00000 0.00000 0.23099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.84556 0.00000 0.00000 0.23099 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.23099 0.00000 0.00000 0.08114 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.23099 0.00000 0.00000 0.08114 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.23099 0.00000 0.00000 0.08114 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93575 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93575 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.97852 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93575 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.97852
max. value= 1.01E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
1.01259 -0.06422 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.06422 0.22648 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.84330 0.00000 0.00000 0.23362 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.84330 0.00000 0.00000 0.23362 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.84330 0.00000 0.00000 0.23362 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.23362 0.00000 0.00000 0.08459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.23362 0.00000 0.00000 0.08459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.23362 0.00000 0.00000 0.08459 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93307 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93307 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.35231 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93307 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.35231
max. value= 1.01E+00, min. value= 0.00E+00
Atom # 2 - Spin component 1
1.18496 -0.08239 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.08239 0.00720 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.30283 0.00000 0.00000 -0.69782 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 2.30283 0.00000 0.00000 -0.69782 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 2.30283 0.00000 0.00000 -0.69782 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.69782 0.00000 0.00000 0.24265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69782 0.00000 0.00000 0.24265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.69782 0.00000 0.00000 0.24265 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05890 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05890 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02743 0.00000 0.00000 0.00000 0.00000 -0.02560 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05890 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02743 0.00000 0.00000 0.00000 0.00000 -0.02560
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000 0.00000 0.05907 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000 0.00000 0.05907 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02560 0.00000 0.00000 0.00000 0.00000 0.02388 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000 0.00000 0.05907 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02560 0.00000 0.00000 0.00000 0.00000 0.02388
max. value= 2.30E+00, min. value= 0.00E+00
Atom # 2 - Spin component 2
1.23108 -0.10918 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.10918 0.01105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.90350 0.00000 0.00000 -0.69174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.90350 0.00000 0.00000 -0.69174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.90350 0.00000 0.00000 -0.69174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.69174 0.00000 0.00000 0.26042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69174 0.00000 0.00000 0.26042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.69174 0.00000 0.00000 0.26042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05729 0.00000 0.00000 0.00000 0.00000 -0.05730 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05729 0.00000 0.00000 0.00000 0.00000 -0.05730 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02734 0.00000 0.00000 0.00000 0.00000 -0.02548 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05729 0.00000 0.00000 0.00000 0.00000 -0.05730 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02734 0.00000 0.00000 0.00000 0.00000 -0.02548
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05730 0.00000 0.00000 0.00000 0.00000 0.05733 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05730 0.00000 0.00000 0.00000 0.00000 0.05733 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02548 0.00000 0.00000 0.00000 0.00000 0.02375 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05730 0.00000 0.00000 0.00000 0.00000 0.05733 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02548 0.00000 0.00000 0.00000 0.00000 0.02375
max. value= 1.90E+00, min. value= 0.00E+00
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.93575 0.00000 0.00000 0.00000 0.00000
0.00000 0.93575 0.00000 0.00000 0.00000
0.00000 0.00000 0.97852 0.00000 0.00000
0.00000 0.00000 0.00000 0.93575 0.00000
0.00000 0.00000 0.00000 0.00000 0.97852
Atom # 1 - L=2 ONLY - Spin component 2
0.93307 0.00000 0.00000 0.00000 0.00000
0.00000 0.93307 0.00000 0.00000 0.00000
0.00000 0.00000 0.35231 0.00000 0.00000
0.00000 0.00000 0.00000 0.93307 0.00000
0.00000 0.00000 0.00000 0.00000 0.35231
---------- 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 = 4.39731
Atom 1. Occ. for lpawu and for spin 2 = 3.23392
=> On atom 1, local Mag. for lpawu is -1.163391
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.86367 0.00000 0.00000 0.00000 0.00000
0.00000 0.86367 0.00000 0.00000 0.00000
0.00000 0.00000 0.90315 0.00000 0.00000
0.00000 0.00000 0.00000 0.86367 0.00000
0.00000 0.00000 0.00000 0.00000 0.90315
Occupation matrix for spin 2
0.86119 0.00000 0.00000 0.00000 0.00000
0.00000 0.86119 0.00000 0.00000 0.00000
0.00000 0.00000 0.32517 0.00000 0.00000
0.00000 0.00000 0.00000 0.86119 0.00000
0.00000 0.00000 0.00000 0.00000 0.32517
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.103E-28; max= 14.672E-26
0.5000 0.5000 0.5000 1 1.46720E-25 kpt; spin; max resid(k); each band:
1.23E-28 8.82E-30 1.26E-29 3.00E-29 5.47E-29 3.29E-30 4.60E-30 2.33E-30
2.09E-30 2.70E-30 2.76E-29 2.53E-30 2.78E-30 2.36E-29 1.47E-25
0.5000 0.5000 0.5000 2 7.74963E-29 kpt; spin; max resid(k); each band:
7.75E-29 1.15E-29 9.33E-30 1.96E-29 6.05E-29 2.40E-30 1.14E-30 4.87E-30
2.20E-30 1.62E-30 1.23E-29 1.22E-30 2.55E-30 8.16E-30 7.41E-29
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
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
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09739386624646 2.09739386624646 2.09739386624646
length scales= 7.927000000000 7.927000000000 7.927000000000 bohr
= 4.194787732493 4.194787732493 4.194787732493 angstroms
prteigrs : about to open file t45o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.26480 Average Vxc (hartree)= -0.51814
Magnetization (Bohr magneton)= 1.97187682E+00
Total spin up = 1.29859380E+01 Total spin down = 1.10140612E+01
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 15, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-3.55569 -2.16061 -2.16061 -2.13981 -0.50927 -0.07662 -0.01066 -0.01066
0.14447 0.14447 0.18048 0.23390 0.23390 0.49636 0.64939
occupation numbers for kpt# 1
0.99684 0.99782 0.99782 0.99783 0.99898 0.99929 0.99933 0.99933
0.99944 0.99944 0.99941 0.99952 0.99952 0.00059 0.00077
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 15, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-3.50897 -2.11574 -2.11574 -2.09557 -0.45627 -0.04823 0.03794 0.03794
0.17531 0.17531 0.21388 0.29570 0.29570 0.50539 0.68461
occupation numbers for kpt# 1
0.99687 0.99785 0.99785 0.99786 0.99902 0.99930 0.99874 0.99874
0.99916 0.99916 0.99942 0.01434 0.01434 0.00060 0.00081
Total charge density [el/Bohr^3]
) Maximum= 1.9822E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.9400E+00 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 8.6242E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 8.6242E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 2.4000E+01
Spin up density [el/Bohr^3]
) Maximum= 1.0425E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.0204E+00 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 4.1192E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 4.1192E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 1.2986E+01
Spin down density [el/Bohr^3]
) Maximum= 9.3971E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 9.1953E-01 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 4.5050E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 4.5050E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 1.1014E+01
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 2.0704E-01 at reduced coord. 0.5000 0.5000 0.5000
)Next maximum= 2.0091E-01 at reduced coord. 0.5000 0.5000 0.5333
) Minimum= -7.0464E-04 at reduced coord. 0.4333 0.0000 0.0000
)Next minimum= -7.0464E-04 at reduced coord. 0.5667 0.0000 0.0000
Integrated= 1.9719E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 1.9068E-01 at reduced coord. 0.5000 0.5000 0.5000
)Next maximum= 1.9058E-01 at reduced coord. 0.5000 0.5000 0.5333
) Minimum= -4.4738E-02 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= -4.4738E-02 at reduced coord. 0.2333 0.2667 0.2333
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.24771023870395E+01
hartree : 2.76541033779573E+01
xc : -1.60574668655234E+01
Ewald energy : -1.18956266545226E+02
psp_core : 1.06954683193368E+01
local_psp : -7.52252912410358E+01
spherical_terms : -3.58227890810618E+01
internal : -1.85235139648514E+02
total_energy : -1.85235139648514E+02
total_energy_eV : -5.04050448933641E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.93267776295340E+01
Ewald energy : -1.18956266545226E+02
psp_core : 1.06954683193368E+01
xc_dc : -2.26304754213666E+01
spherical_terms : -3.49975839015081E+01
internal : -1.85215635178298E+02
total_energy_dc : -1.85215635178298E+02
total_energy_dc_eV : -5.03997374571039E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.21865353E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.21865353E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.21865353E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.5275E+02 GPa]
- sigma(1 1)= 6.52750294E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.52750294E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.52750294E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 1, mband: 15, nsppol: 2, nspinor: 1, nspden: 2, mpw: 138, }
cutoff_energies: {ecut: 8.0, pawecutdg: 32.0, }
electrons: {nelect: 2.40000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67500000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9635000 3.9635000 G(1)= -0.1261511 0.1261511 0.1261511
R(2)= 3.9635000 0.0000000 3.9635000 G(2)= 0.1261511 -0.1261511 0.1261511
R(3)= 3.9635000 3.9635000 0.0000000 G(3)= 0.1261511 0.1261511 -0.1261511
Unit cell volume ucvol= 1.2452788E+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 16
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= 30 30 30
ecut(hartree)= 32.000 => boxcut(ratio)= 2.10411
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t45o_DS1_WFK
P newkpt: treating 15 bands with npw= 138 for ikpt= 1 by node 0
P newkpt: treating 15 bands with npw= 138 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 138.000 138.000
- ( number of procs used in dmft ) = 1
******************************************
DFT+DMFT Method is used
******************************************
DMFT uses the Hubbard one solver
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 1, nline: 5, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
(Edmft 1 0.00617101436)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.98869 -0.00000 0.00000 -0.00000 0.00000
-0.00000 0.98869 0.00000 0.00000 0.00000
-0.00000 0.00000 0.86735 -0.00000 0.00000
-0.00000 0.00000 0.00000 0.98869 -0.00000
0.00000 0.00000 0.00000 -0.00000 0.86735
-- polarization spin component 2
0.98863 0.00000 -0.00000 0.00000 0.00000
0.00000 0.98863 0.00000 0.00000 -0.00000
0.00000 0.00000 0.48215 0.00000 0.00000
0.00000 0.00000 0.00000 0.98863 -0.00000
0.00000 0.00000 0.00000 0.00000 0.48215
ETOT 1 -185.34403891240 -1.85E+02 1.47E-25 2.23E+00 0.945
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.19524685E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.19524685E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.19524685E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
density residual= 2.229E+00 exceeds tolvrs= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9635000, 3.9635000, ]
- [ 3.9635000, 0.0000000, 3.9635000, ]
- [ 3.9635000, 3.9635000, 0.0000000, ]
lattice_lengths: [ 5.60524, 5.60524, 5.60524, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2452788E+02
convergence: {deltae: -1.853E+02, res2: 2.229E+00, residm: 1.467E-25, diffor: 0.000E+00, }
etotal : -1.85344039E+02
entropy : 0.00000000E+00
fermie : 2.64804399E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.19524685E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.19524685E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.19524685E-02, ]
pressure_GPa: -6.4586E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.30000 8.906666 8.202426 17.109091 0.704240
2 1.21105 1.944609 1.715177 3.659786 0.229431
---------------------------------------------------------------------
Sum: 10.851274 9.917603 20.768877 0.933671
Total magnetization (from the atomic spheres): 0.933671
Total magnetization (exact up - dn): 0.945045
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.046472891295199
Compensation charge over fine fft grid = 11.015210211595651
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.90934 -0.96886 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.96886 -0.56997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -2.34417 0.00000 0.00000 -0.52408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -2.34417 0.00000 0.00000 -0.52408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -2.34417 0.00000 0.00000 -0.52408 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.52408 0.00000 0.00000 -0.32269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.52408 0.00000 0.00000 -0.32269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.52408 0.00000 0.00000 -0.32269 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40545 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40545 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.42459 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40545 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.42459
max. value= 2.91E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
-2.88385 -0.95831 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.95831 -0.56994 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -2.30978 0.00000 0.00000 -0.51436 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -2.30978 0.00000 0.00000 -0.51436 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -2.30978 0.00000 0.00000 -0.51436 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.51436 0.00000 0.00000 -0.32115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.51436 0.00000 0.00000 -0.32115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.51436 0.00000 0.00000 -0.32115 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38531 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38531 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37783 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.38531 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.37783
max. value= 2.88E+00, min. value= 0.00E+00
Atom # 2 - Spin component 1
0.65763 1.10792 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.10792 1.86355 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.32692 0.00000 0.00000 -0.38125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.32692 0.00000 0.00000 -0.38125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.32692 0.00000 0.00000 -0.38125 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.38125 0.00000 0.00000 -0.41322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.38125 0.00000 0.00000 -0.41322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.38125 0.00000 0.00000 -0.41322 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01861 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01861 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01862 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01861 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01862 0.00000 0.00000 0.00000 0.00000 -0.01739
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01588
max. value= 1.86E+00, min. value= 0.00E+00
Atom # 2 - Spin component 2
0.64353 1.08389 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.08389 1.82247 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.30939 0.00000 0.00000 -0.35601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30939 0.00000 0.00000 -0.35601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30939 0.00000 0.00000 -0.35601 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.35601 0.00000 0.00000 -0.37703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.35601 0.00000 0.00000 -0.37703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.35601 0.00000 0.00000 -0.37703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01775 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01775 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01777 0.00000 0.00000 0.00000 0.00000 -0.01648 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01775 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01777 0.00000 0.00000 0.00000 0.00000 -0.01648
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01487 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01487 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01648 0.00000 0.00000 0.00000 0.00000 -0.01489 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01646 0.00000 0.00000 0.00000 0.00000 -0.01487 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01648 0.00000 0.00000 0.00000 0.00000 -0.01489
max. value= 1.82E+00, min. value= 0.00E+00
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.01082 -0.05852 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.05852 0.20906 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.84561 0.00000 0.00000 0.23100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.84561 0.00000 0.00000 0.23100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.84561 0.00000 0.00000 0.23100 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.23100 0.00000 0.00000 0.08115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.23100 0.00000 0.00000 0.08115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.23100 0.00000 0.00000 0.08115 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93647 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93647 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.84920 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93647 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.84920
max. value= 1.01E+00, min. value= 0.00E+00
Atom # 1 - Spin component 2
1.01272 -0.06439 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.06439 0.22683 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.84335 0.00000 0.00000 0.23363 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.84335 0.00000 0.00000 0.23363 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.84335 0.00000 0.00000 0.23363 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.23363 0.00000 0.00000 0.08461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.23363 0.00000 0.00000 0.08461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.23363 0.00000 0.00000 0.08461 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93283 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93283 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.47021 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.93283 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.47021
max. value= 1.01E+00, min. value= 0.00E+00
Atom # 2 - Spin component 1
1.18503 -0.08239 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.08239 0.00721 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.14289 0.00000 0.00000 -0.67632 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 2.14289 0.00000 0.00000 -0.67632 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 2.14289 0.00000 0.00000 -0.67632 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.67632 0.00000 0.00000 0.23973 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.67632 0.00000 0.00000 0.23973 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.67632 0.00000 0.00000 0.23973 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05890 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05890 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02744 0.00000 0.00000 0.00000 0.00000 -0.02560 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05890 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02744 0.00000 0.00000 0.00000 0.00000 -0.02560
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000 0.00000 0.05908 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000 0.00000 0.05908 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02560 0.00000 0.00000 0.00000 0.00000 0.02388 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05898 0.00000 0.00000 0.00000 0.00000 0.05908 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02560 0.00000 0.00000 0.00000 0.00000 0.02388
max. value= 2.14E+00, min. value= 0.00E+00
Atom # 2 - Spin component 2
1.23114 -0.10919 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.10919 0.01105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.08673 0.00000 0.00000 -0.71958 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 2.08673 0.00000 0.00000 -0.71958 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 2.08673 0.00000 0.00000 -0.71958 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.71958 0.00000 0.00000 0.26407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.71958 0.00000 0.00000 0.26407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.71958 0.00000 0.00000 0.26407 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05729 0.00000 0.00000 0.00000 0.00000 -0.05731 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05729 0.00000 0.00000 0.00000 0.00000 -0.05731 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02734 0.00000 0.00000 0.00000 0.00000 -0.02548 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.05729 0.00000 0.00000 0.00000 0.00000 -0.05731 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02734 0.00000 0.00000 0.00000 0.00000 -0.02548
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05731 0.00000 0.00000 0.00000 0.00000 0.05734 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05731 0.00000 0.00000 0.00000 0.00000 0.05734 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02548 0.00000 0.00000 0.00000 0.00000 0.02375 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05731 0.00000 0.00000 0.00000 0.00000 0.05734 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02548 0.00000 0.00000 0.00000 0.00000 0.02375
max. value= 2.09E+00, min. value= 0.00E+00
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.93647 0.00000 0.00000 0.00000 0.00000
0.00000 0.93647 0.00000 0.00000 0.00000
0.00000 0.00000 0.84920 0.00000 0.00000
0.00000 0.00000 0.00000 0.93647 0.00000
0.00000 0.00000 0.00000 0.00000 0.84920
Atom # 1 - L=2 ONLY - Spin component 2
0.93283 0.00000 0.00000 0.00000 0.00000
0.00000 0.93283 0.00000 0.00000 0.00000
0.00000 0.00000 0.47021 0.00000 0.00000
0.00000 0.00000 0.00000 0.93283 0.00000
0.00000 0.00000 0.00000 0.00000 0.47021
---------- 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 = 4.16058
Atom 1. Occ. for lpawu and for spin 2 = 3.45090
=> On atom 1, local Mag. for lpawu is -0.709675
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.86433 0.00000 0.00000 0.00000 0.00000
0.00000 0.86433 0.00000 0.00000 0.00000
0.00000 0.00000 0.78379 0.00000 0.00000
0.00000 0.00000 0.00000 0.86433 0.00000
0.00000 0.00000 0.00000 0.00000 0.78379
Occupation matrix for spin 2
0.86097 0.00000 0.00000 0.00000 0.00000
0.00000 0.86097 0.00000 0.00000 0.00000
0.00000 0.00000 0.43399 0.00000 0.00000
0.00000 0.00000 0.00000 0.86097 0.00000
0.00000 0.00000 0.00000 0.00000 0.43399
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.103E-28; max= 14.672E-26
0.5000 0.5000 0.5000 1 1.46720E-25 kpt; spin; max resid(k); each band:
1.23E-28 8.82E-30 1.26E-29 3.00E-29 5.47E-29 3.29E-30 4.60E-30 2.33E-30
2.09E-30 2.70E-30 2.76E-29 2.53E-30 2.78E-30 2.36E-29 1.47E-25
0.5000 0.5000 0.5000 2 7.74963E-29 kpt; spin; max resid(k); each band:
7.75E-29 1.15E-29 9.33E-30 1.96E-29 6.05E-29 2.40E-30 1.14E-30 4.87E-30
2.20E-30 1.62E-30 1.23E-29 1.22E-30 2.55E-30 8.16E-30 7.41E-29
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
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
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09739386624646 2.09739386624646 2.09739386624646
length scales= 7.927000000000 7.927000000000 7.927000000000 bohr
= 4.194787732493 4.194787732493 4.194787732493 angstroms
prteigrs : about to open file t45o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.26480 Average Vxc (hartree)= -0.51814
Magnetization (Bohr magneton)= 9.45039664E-01
Total spin up = 1.24725199E+01 Total spin down = 1.15274802E+01
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 15, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-3.55569 -2.16061 -2.16061 -2.13981 -0.50927 -0.07662 -0.01066 -0.01066
0.14447 0.14447 0.18048 0.23390 0.23390 0.49636 0.64939
occupation numbers for kpt# 1
0.99689 0.99787 0.99787 0.99789 0.99904 0.99933 0.99729 0.99729
0.99899 0.99899 0.99928 0.74505 0.74505 0.00065 0.00102
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 15, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-3.50897 -2.11574 -2.11574 -2.09557 -0.45627 -0.04823 0.03794 0.03794
0.17531 0.17531 0.21388 0.29570 0.29570 0.50539 0.68461
occupation numbers for kpt# 1
0.99692 0.99790 0.99790 0.99792 0.99907 0.99934 0.98805 0.98805
0.99489 0.99489 0.99890 0.28598 0.28598 0.00066 0.00102
Total charge density [el/Bohr^3]
) Maximum= 1.9805E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.9383E+00 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 8.5357E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 8.5357E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 2.4000E+01
Spin up density [el/Bohr^3]
) Maximum= 1.0213E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 9.9962E-01 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 4.0691E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 4.0691E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 1.2473E+01
Spin down density [el/Bohr^3]
) Maximum= 9.5927E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 9.3869E-01 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 4.4666E-03 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= 4.4666E-03 at reduced coord. 0.2333 0.2667 0.2333
Integrated= 1.1528E+01
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 8.2869E-02 at reduced coord. 0.5000 0.5000 0.5000
)Next maximum= 8.0233E-02 at reduced coord. 0.5000 0.5000 0.5333
) Minimum= -1.2506E-03 at reduced coord. 0.7000 0.3000 0.2667
)Next minimum= -1.2506E-03 at reduced coord. 0.7333 0.3000 0.2667
Integrated= 9.4504E-01
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 8.9471E-02 at reduced coord. 0.2000 0.8000 0.8000
)Next maximum= 8.9471E-02 at reduced coord. 0.8000 0.2000 0.8000
) Minimum= -4.6564E-02 at reduced coord. 0.2667 0.2333 0.2333
)Next minimum= -4.6564E-02 at reduced coord. 0.2333 0.2667 0.2333
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.24980678534335E+01
hartree : 2.76541033779573E+01
xc : -1.60574668655234E+01
Ewald energy : -1.18956266545226E+02
psp_core : 1.06954683193368E+01
local_psp : -7.52252912410358E+01
spherical_terms : -3.59895104146003E+01
internal : -1.85380895515658E+02
total_energy : -1.85380895515658E+02
total_energy_eV : -5.04447070818713E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.92884600300925E+01
Ewald energy : -1.18956266545226E+02
psp_core : 1.06954683193368E+01
xc_dc : -2.26304754213666E+01
spherical_terms : -3.51643052350466E+01
internal : -1.85344038912395E+02
total_energy_dc : -1.85344038912395E+02
total_energy_dc_eV : -5.04346778900796E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.19524685E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.19524685E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.19524685E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.4586E+02 GPa]
- sigma(1 1)= 6.45863813E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.45863813E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.45863813E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.9270000000E+00 7.9270000000E+00 7.9270000000E+00 Bohr
amu 5.86900000E+01 1.59994000E+01
dmatpawu1 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
dmatpawu2 -10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
dmatpawu3 -10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
dmatpawu4 -10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
dmatpawu5 -10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
dmatpuopt 1
dmftbandf1 0
dmftbandf2 15
dmftbandf3 15
dmftbandf4 15
dmftbandf5 15
dmftbandi1 0
dmftbandi2 1
dmftbandi3 1
dmftbandi4 1
dmftbandi5 1
dmftcheck1 0
dmftcheck2 0
dmftcheck3 1
dmftcheck4 0
dmftcheck5 0
dmft_dc1 0
dmft_dc2 0
dmft_dc3 1
dmft_dc4 0
dmft_dc5 0
dmft_iter1 0
dmft_iter2 1
dmft_iter3 1
dmft_iter4 1
dmft_iter5 1
dmft_nwli1 0
dmft_nwli2 20000
dmft_nwli3 20000
dmft_nwli4 20000
dmft_nwli5 20000
dmft_nwlo1 0
dmft_nwlo2 32
dmft_nwlo3 32
dmft_nwlo4 32
dmft_nwlo5 32
dmft_occnd_imag1 1
dmft_occnd_imag2 0
dmft_occnd_imag3 0
dmft_occnd_imag4 0
dmft_occnd_imag5 0
dmft_rslf1 0
dmft_rslf2 1
dmft_rslf3 1
dmft_rslf4 1
dmft_rslf5 1
dmft_solv1 5
dmft_solv2 0
dmft_solv3 1
dmft_solv4 -1
dmft_solv5 2
dmft_tollc1 1.0000000000E-05
dmft_tollc2 1.0000000000E-06
dmft_tollc3 1.0000000000E-06
dmft_tollc4 1.0000000000E-06
dmft_tollc5 1.0000000000E-06
ecut 8.00000000E+00 Hartree
etotal1 -1.8544857691E+02
etotal2 -1.8538922626E+02
etotal3 -1.8532158492E+02
etotal4 -1.8521563518E+02
etotal5 -1.8534403891E+02
fcart1 -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
fcart3 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart4 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart5 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
- fftalg 512
getwfk1 -1
getwfk2 -1
getwfk3 -1
getwfk4 -3
getwfk5 -4
istwfk 1
ixc 7
jdtset 1 2 3 4 5
jpawu1 0.00000000E+00 0.00000000E+00 Hartree
jpawu2 0.00000000E+00 0.00000000E+00 Hartree
jpawu3 3.50000000E-02 0.00000000E+00 Hartree
jpawu4 3.50000000E-02 0.00000000E+00 Hartree
jpawu5 0.00000000E+00 0.00000000E+00 Hartree
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.60523545E+00
lpawu 2 -1
P mkmem 1
natom 2
nband 15
ndtset 5
ngfft 16 16 16
ngfftdg 30 30 30
nkpt 1
nline 5
nnsclo 5
nspden 2
nsppol 2
nstep1 30
nstep2 1
nstep3 1
nstep4 1
nstep5 1
nsym 48
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 0.999777
0.999777 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.999999 0.000223
0.000223 0.000000 0.000000
occ2 0.996845 0.997825 0.997825 0.997840 0.998989 0.999298
0.999346 0.999346 0.999468 0.999468 0.999498 0.999575
0.999575 0.000598 0.000712
0.996878 0.997857 0.997857 0.997871 0.999026 0.999319
0.999383 0.999383 0.999494 0.999494 0.999530 0.013180
0.013180 0.000605 0.000737
occ3 0.996838 0.997819 0.997819 0.997834 0.998986 0.999281
0.999329 0.999329 0.999431 0.999431 0.999301 0.999517
0.999517 0.000594 0.000881
0.996871 0.997850 0.997850 0.997864 0.999023 0.999299
0.998991 0.998991 0.999170 0.999170 0.999307 0.014089
0.014089 0.000601 0.000928
occ4 0.996838 0.997819 0.997819 0.997834 0.998982 0.999286
0.999331 0.999331 0.999442 0.999442 0.999409 0.999521
0.999521 0.000591 0.000774
0.996871 0.997851 0.997851 0.997865 0.999020 0.999305
0.998738 0.998738 0.999155 0.999155 0.999423 0.014340
0.014340 0.000598 0.000812
occ5 0.996892 0.997873 0.997873 0.997887 0.999036 0.999330
0.997294 0.997294 0.998993 0.998993 0.999279 0.745054
0.745054 0.000649 0.001018
0.996925 0.997904 0.997904 0.997918 0.999074 0.999343
0.988049 0.988049 0.994889 0.994889 0.998903 0.285979
0.285979 0.000655 0.001021
occopt 3
optforces1 2
optforces2 0
optforces3 0
optforces4 0
optforces5 0
pawecutdg 3.20000000E+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
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten1 2.2794564014E-02 2.2794564014E-02 2.2794564014E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 2.2634595035E-02 2.2634595035E-02 2.2634595035E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 2.2755530947E-02 2.2755530947E-02 2.2755530947E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 2.2186535277E-02 2.2186535277E-02 2.2186535277E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 2.1952468506E-02 2.1952468506E-02 2.1952468506E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs 1.00000000E-08
tsmear 3.67500000E-03 Hartree
typat 1 2
upawu1 0.00000000E+00 0.00000000E+00 Hartree
upawu2 0.00000000E+00 0.00000000E+00 Hartree
upawu3 3.00000000E-01 0.00000000E+00 Hartree
upawu4 3.00000000E-01 0.00000000E+00 Hartree
upawu5 3.00000000E-01 0.00000000E+00 Hartree
usedmatpu1 5
usedmatpu2 0
usedmatpu3 0
usedmatpu4 0
usedmatpu5 0
usedmft1 0
usedmft2 1
usedmft3 1
usedmft4 1
usedmft5 1
usepawu1 1
usepawu2 10
usepawu3 10
usepawu4 10
usepawu5 10
useylm 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0973938662E+00 2.0973938662E+00 2.0973938662E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9635000000E+00 3.9635000000E+00 3.9635000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 28.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] A self-consistent DFT + DMFT scheme in the projector augmented wave method:
- applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT + U,
- B. Amadon, J. Phys.: Condens. Matter 24 075604 (2012).
- Comment : Describes the self-consistent implementation of DFT+DMFT in PAW
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2012
-
- [2] Plane-wave based electronic structure calculations for correlated materials.
- using dynamical mean-field theory and projected local orbitals,
- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
- Phys. Rev. B 77, 205112 (2008).
- Comment: to be cited in case the computation of overlap operator for Wannier90 interface within PAW is used,
- i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008
-
- [3] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
-
- [4] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [5] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [6] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [7] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 9.3 wall= 9.4
================================================================================
Calculation completed.
.Delivered 38 WARNINGs and 11 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9.3 wall= 9.4
Reference in New Issue View Git Blame Copy Permalink