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.Version 8.1.7 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu4.9 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Wed 23 Nov 2016.
- ( at 16h38 )
- input file -> t99.in
- output file -> t99_MPI4.out
- root for input files -> t99_MPI4i
- root for output files -> t99_MPI4o
DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 22
lnmax = 8 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 3
occopt = 3 xclevel = 1
- mband = 23 mffmem = 1 mkmem = 5
mpw = 1181 nfft = 27000 nkpt = 10
Pmy_natom= 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 157464
================================================================================
P This job should need less than 57.257 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 8.291 Mbytes ; DEN or POT disk file : 2.405 Mbytes.
================================================================================
DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 22
lnmax = 8 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 3
occopt = 3 xclevel = 1
- mband = 23 mffmem = 1 mkmem = 5
mpw = 1181 nfft = 27000 nkpt = 10
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 157464
================================================================================
P This job should need less than 59.190 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 8.291 Mbytes ; DEN or POT disk file : 2.405 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =112 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.2605000000E+00 7.2605000000E+00 7.2605000000E+00 Bohr
amu 5.09415000E+01 8.76200000E+01 1.59994000E+01
dmatpuopt 1
dmftbandf1 0
dmftbandf2 23
dmftbandi1 0
dmftbandi2 21
dmft_iter1 0
dmft_iter2 1
dmft_mxsf1 3.0000000000E-01
dmft_mxsf2 7.0000000000E-01
dmft_nwli1 0
dmft_nwli2 100
dmft_occnd_imag1 1
dmft_occnd_imag2 0
dmft_solv1 5
dmft_solv2 7
dmft_tolfreq1 1.0000000000E-04
dmft_tolfreq2 1.0000000000E-02
ecut 1.60000000E+01 Hartree
- fftalg 112
getwfk -1
istwfk 0 0 0 0 0 0 0 0 1 1
ixc 7
jdtset 1 2
jpawu1 0.00000000E+00 0.00000000E+00 0.00000000E+00 Hartree
jpawu2 2.78682384E-02 0.00000000E+00 0.00000000E+00 Hartree
kpt -1.66666667E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 1.66666667E-01
-3.33333333E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 3.33333333E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 4
kptrlatt 3 -3 3 -3 3 3 -3 -3 3
kptrlen 3.77266647E+01
lpawu 2 -1 -1
P mkmem 5
natom 5
nband 23
ndtset 2
ngfft 30 30 30
ngfftdg 54 54 54
nkpt 10
nspden 2
nsppol 2
nstep1 30
nstep2 1
nsym 48
ntypat 3
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000
occopt 3
optforces1 2
optforces2 0
- paral_atom1 1
- paral_atom2 0
pawecutdg 6.00000000E+01 Hartree
pawprtvol 3
prtvol 4
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolvrs 1.00000000E-07
tsmear 6.33363084E-03 Hartree
typat 1 2 3 3 3
upawu1 0.00000000E+00 0.00000000E+00 0.00000000E+00 Hartree
upawu2 1.15147886E-01 0.00000000E+00 0.00000000E+00 Hartree
usedmft1 0
usedmft2 1
usepawu1 1
usepawu2 10
useylm 1
wtk 0.22222 0.07407 0.11111 0.11111 0.22222 0.05556
0.05556 0.11111 0.02778 0.00926
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9210455615E+00 1.9210455615E+00 1.9210455615E+00
1.9210455615E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.9210455615E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.9210455615E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.6302500000E+00 3.6302500000E+00 3.6302500000E+00
3.6302500000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.6302500000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.6302500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
znucl 23.00000 38.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- nproc = 4
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.2605000 0.0000000 0.0000000 G(1)= 0.1377316 0.0000000 0.0000000
R(2)= 0.0000000 7.2605000 0.0000000 G(2)= 0.0000000 0.1377316 0.0000000
R(3)= 0.0000000 0.0000000 7.2605000 G(3)= 0.0000000 0.0000000 0.1377316
Unit cell volume ucvol= 3.8273624E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 16.000 => boxcut(ratio)= 2.29472
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= 21.062951 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 60.000 => boxcut(ratio)= 2.13298
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /opt/home/buildbot/ABINIT_GIT/ubu_gnu_4.9_mpich/amadon_triqsv1.3_new/tests/Pspdir/23v.paw
- pspatm: opening atomic psp file /opt/home/buildbot/ABINIT_GIT/ubu_gnu_4.9_mpich/amadon_triqsv1.3_new/tests/Pspdir/23v.paw
- Paw atomic data for element V - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
- 23.00000 13.00000 20070917 znucl, zion, pspdat
7 7 2 0 1505 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 8 (lmn_size= 22), orbitals= 0 0 0 1 1 1 2 2
Spheres core radius: rc_sph= 2.35000000
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1505 , AA= 0.26380E-03 BB= 0.60673E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.26380E-03 BB= 0.60673E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1738 , AA= 0.26380E-03 BB= 0.60673E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.00701120
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 /opt/home/buildbot/ABINIT_GIT/ubu_gnu_4.9_mpich/amadon_triqsv1.3_new/tests/Pspdir/38sr.paw
- pspatm: opening atomic psp file /opt/home/buildbot/ABINIT_GIT/ubu_gnu_4.9_mpich/amadon_triqsv1.3_new/tests/Pspdir/38sr.paw
- Paw atomic data for element Sr - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
- 38.00000 10.00000 20070917 znucl, zion, pspdat
7 7 2 0 1068 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= 1.92519986
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1068 , AA= 0.22443E-03 BB= 0.85283E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1063 , AA= 0.22443E-03 BB= 0.85283E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1134 , AA= 0.22443E-03 BB= 0.85283E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1256 , AA= 0.22443E-03 BB= 0.85283E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.81361893
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
- pspini: atom type 3 psp file is /opt/home/buildbot/ABINIT_GIT/ubu_gnu_4.9_mpich/amadon_triqsv1.3_new/tests/Pspdir/8o.2.paw
- pspatm: opening atomic psp file /opt/home/buildbot/ABINIT_GIT/ubu_gnu_4.9_mpich/amadon_triqsv1.3_new/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
2.04308614E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 23 bands with npw= 1174 for ikpt= 1 by node 0
P newkpt: treating 23 bands with npw= 1165 for ikpt= 2 by node 0
P newkpt: treating 23 bands with npw= 1172 for ikpt= 3 by node 0
P newkpt: treating 23 bands with npw= 1160 for ikpt= 4 by node 0
P newkpt: treating 23 bands with npw= 1171 for ikpt= 5 by node 0
P newkpt: treating 23 bands with npw= 1181 for ikpt= 6 by node 1
P newkpt: treating 23 bands with npw= 1180 for ikpt= 7 by node 1
P newkpt: treating 23 bands with npw= 1162 for ikpt= 8 by node 1
P newkpt: treating 23 bands with npw= 1166 for ikpt= 9 by node 1
P newkpt: treating 23 bands with npw= 1088 for ikpt= 10 by node 1
P newkpt: treating 23 bands with npw= 1174 for ikpt= 1 by node 3
P newkpt: treating 23 bands with npw= 1165 for ikpt= 2 by node 3
P newkpt: treating 23 bands with npw= 1172 for ikpt= 3 by node 3
P newkpt: treating 23 bands with npw= 1160 for ikpt= 4 by node 3
P newkpt: treating 23 bands with npw= 1171 for ikpt= 5 by node 3
P newkpt: treating 23 bands with npw= 1181 for ikpt= 6 by node 2
P newkpt: treating 23 bands with npw= 1180 for ikpt= 7 by node 2
P newkpt: treating 23 bands with npw= 1162 for ikpt= 8 by node 2
P newkpt: treating 23 bands with npw= 1166 for ikpt= 9 by node 2
P newkpt: treating 23 bands with npw= 1088 for ikpt= 10 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 1169.259 1169.216
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -146.17982080437 -1.46E+02 1.02E+01 7.27E+02 0.000
ETOT 2 -155.12623205508 -8.95E+00 1.46E+00 1.45E+03 0.000
ETOT 3 -152.46281641167 2.66E+00 7.83E-01 5.65E+02 0.000
ETOT 4 -151.89423203856 5.69E-01 1.21E+00 5.23E+02 0.000
ETOT 5 -151.90170854834 -7.48E-03 5.17E-01 4.19E+01 0.000
ETOT 6 -151.99701606281 -9.53E-02 4.49E-01 1.04E+01 0.000
ETOT 7 -152.02677690035 -2.98E-02 4.56E-01 2.48E+01 0.000
ETOT 8 -152.00505237355 2.17E-02 1.47E-02 9.06E-01 0.000
ETOT 9 -152.00644748929 -1.40E-03 1.58E-03 4.81E-01 0.000
ETOT 10 -152.00587372891 5.74E-04 8.57E-04 1.21E-01 0.000
ETOT 11 -152.00601502072 -1.41E-04 9.33E-04 8.87E-02 0.000
ETOT 12 -152.00588652896 1.28E-04 5.37E-04 1.30E-02 0.000
ETOT 13 -152.00586416957 2.24E-05 4.13E-04 1.58E-03 0.000
ETOT 14 -152.00586498645 -8.17E-07 3.25E-04 2.29E-04 0.000
ETOT 15 -152.00586503823 -5.18E-08 2.78E-04 1.06E-04 0.000
ETOT 16 -152.00586507347 -3.52E-08 1.84E-04 4.64E-05 0.000
ETOT 17 -152.00586504087 3.26E-08 2.58E-04 9.62E-07 0.000
ETOT 18 -152.00586505975 -1.89E-08 1.04E-04 4.92E-07 0.000
ETOT 19 -152.00586506768 -7.93E-09 1.40E-04 2.98E-07 0.000
ETOT 20 -152.00586507275 -5.07E-09 5.53E-05 5.75E-08 0.000
At SCF step 20 nres2 = 5.75E-08 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.35417029E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.35417029E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.35417029E-04 sigma(2 1)= 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 2.35000 5.957141 5.957141 11.914282 0.000000
2 1.92520 3.243899 3.243899 6.487797 -0.000000
3 1.21105 1.858033 1.858033 3.716066 -0.000000
4 1.21105 1.858033 1.858033 3.716066 -0.000000
5 1.21105 1.858033 1.858033 3.716066 -0.000000
---------------------------------------------------------------------
Sum: 14.775138 14.775138 29.550275 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 7.380002463228589
Compensation charge over fine fft grid = 7.380119879803674
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-1.46083 0.30855 -1.65239 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.30855 0.16796 -1.51707 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.65239 -1.51707 15.91573 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.05615 0.00000 0.00000 0.07292 0.00000 0.00000 0.07837 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.05615 0.00000 0.00000 0.07292 0.00000 0.00000 0.07837 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -1.05615 0.00000 0.00000 0.07292 0.00000 0.00000 0.07837 ...
0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16660 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16660 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16660 ...
0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.16660 0.00000 0.00000 2.30152 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.16660 0.00000 0.00000 2.30152 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.16660 0.00000 0.00000 2.30152 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-1.46083 0.30855 -1.65239 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.30855 0.16796 -1.51707 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.65239 -1.51707 15.91573 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.05615 0.00000 0.00000 0.07292 0.00000 0.00000 0.07837 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.05615 0.00000 0.00000 0.07292 0.00000 0.00000 0.07837 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -1.05615 0.00000 0.00000 0.07292 0.00000 0.00000 0.07837 ...
0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16660 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16660 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16660 ...
0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.16660 0.00000 0.00000 2.30152 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.16660 0.00000 0.00000 2.30152 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.16660 0.00000 0.00000 2.30152 ...
... only 12 components have been written...
Atom # 5 - Spin component 1
0.63673 1.07120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 ...
1.07120 1.79907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 ...
0.00000 0.00000 -0.27257 0.00000 0.00000 -0.30349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.27489 0.00000 0.00000 -0.30673 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.27257 0.00000 0.00000 -0.30349 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.30349 0.00000 0.00000 -0.30218 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.30673 0.00000 0.00000 -0.30670 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.30349 0.00000 0.00000 -0.30218 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01518 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01538 0.00000 0.00000 ...
0.00026 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01550 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01538 ...
... only 12 components have been written...
Atom # 5 - Spin component 2
0.63673 1.07120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 ...
1.07120 1.79907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 ...
0.00000 0.00000 -0.27257 0.00000 0.00000 -0.30349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.27489 0.00000 0.00000 -0.30673 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.27257 0.00000 0.00000 -0.30349 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.30349 0.00000 0.00000 -0.30218 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.30673 0.00000 0.00000 -0.30670 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.30349 0.00000 0.00000 -0.30218 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01518 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01538 0.00000 0.00000 ...
0.00026 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01550 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01538 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00062 0.00053 0.00175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00053 0.73977 0.00988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00175 0.00988 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.99957 0.00000 0.00000 -0.01657 0.00000 0.00000 0.00389 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.99957 0.00000 0.00000 -0.01657 0.00000 0.00000 0.00389 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.99957 0.00000 0.00000 -0.01657 0.00000 0.00000 0.00389 ...
0.00000 0.00000 0.00000 -0.01657 0.00000 0.00000 1.07524 0.00000 0.00000 0.01708 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01657 0.00000 0.00000 1.07524 0.00000 0.00000 0.01708 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01657 0.00000 0.00000 1.07524 0.00000 0.00000 0.01708 ...
0.00000 0.00000 0.00000 0.00389 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00389 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00389 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.00062 0.00053 0.00175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00053 0.73977 0.00988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00175 0.00988 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.99957 0.00000 0.00000 -0.01657 0.00000 0.00000 0.00389 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.99957 0.00000 0.00000 -0.01657 0.00000 0.00000 0.00389 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.99957 0.00000 0.00000 -0.01657 0.00000 0.00000 0.00389 ...
0.00000 0.00000 0.00000 -0.01657 0.00000 0.00000 1.07524 0.00000 0.00000 0.01708 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01657 0.00000 0.00000 1.07524 0.00000 0.00000 0.01708 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01657 0.00000 0.00000 1.07524 0.00000 0.00000 0.01708 ...
0.00000 0.00000 0.00000 0.00389 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00389 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00389 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 ...
... only 12 components have been written...
Atom # 5 - Spin component 1
1.08319 -0.06206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02130 0.00000 ...
-0.06206 0.00717 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00296 0.00000 ...
0.00000 0.00000 0.95624 0.00000 0.00000 -0.08425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.09730 0.00000 0.00000 -0.15730 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.95624 0.00000 0.00000 -0.08425 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.08425 0.00000 0.00000 0.01291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.15730 0.00000 0.00000 0.03010 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08425 0.00000 0.00000 0.01291 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00622 0.00000 0.00000 ...
0.02130 0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02120 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00622 ...
... only 12 components have been written...
Atom # 5 - Spin component 2
1.08319 -0.06206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02130 0.00000 ...
-0.06206 0.00717 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00296 0.00000 ...
0.00000 0.00000 0.95624 0.00000 0.00000 -0.08425 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.09730 0.00000 0.00000 -0.15730 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.95624 0.00000 0.00000 -0.08425 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.08425 0.00000 0.00000 0.01291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.15730 0.00000 0.00000 0.03010 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08425 0.00000 0.00000 0.01291 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00622 0.00000 0.00000 ...
0.02130 0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02120 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00622 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.32324 0.00000 0.00000 0.00000 0.00000 0.02522 0.00000 0.00000 0.00000 0.00000
0.00000 0.32324 0.00000 0.00000 0.00000 0.00000 0.02522 0.00000 0.00000 0.00000
0.00000 0.00000 0.31970 0.00000 0.00000 0.00000 0.00000 0.06728 0.00000 0.00000
0.00000 0.00000 0.00000 0.32324 0.00000 0.00000 0.00000 0.00000 0.02522 0.00000
0.00000 0.00000 0.00000 0.00000 0.31970 0.00000 0.00000 0.00000 0.00000 0.06728
0.02522 0.00000 0.00000 0.00000 0.00000 0.00477 0.00000 0.00000 0.00000 0.00000
0.00000 0.02522 0.00000 0.00000 0.00000 0.00000 0.00477 0.00000 0.00000 0.00000
0.00000 0.00000 0.06728 0.00000 0.00000 0.00000 0.00000 0.01685 0.00000 0.00000
0.00000 0.00000 0.00000 0.02522 0.00000 0.00000 0.00000 0.00000 0.00477 0.00000
0.00000 0.00000 0.00000 0.00000 0.06728 0.00000 0.00000 0.00000 0.00000 0.01685
Atom # 1 - L=2 ONLY - Spin component 2
0.32324 0.00000 0.00000 0.00000 0.00000 0.02522 0.00000 0.00000 0.00000 0.00000
0.00000 0.32324 0.00000 0.00000 0.00000 0.00000 0.02522 0.00000 0.00000 0.00000
0.00000 0.00000 0.31970 0.00000 0.00000 0.00000 0.00000 0.06728 0.00000 0.00000
0.00000 0.00000 0.00000 0.32324 0.00000 0.00000 0.00000 0.00000 0.02522 0.00000
0.00000 0.00000 0.00000 0.00000 0.31970 0.00000 0.00000 0.00000 0.00000 0.06728
0.02522 0.00000 0.00000 0.00000 0.00000 0.00477 0.00000 0.00000 0.00000 0.00000
0.00000 0.02522 0.00000 0.00000 0.00000 0.00000 0.00477 0.00000 0.00000 0.00000
0.00000 0.00000 0.06728 0.00000 0.00000 0.00000 0.00000 0.01685 0.00000 0.00000
0.00000 0.00000 0.00000 0.02522 0.00000 0.00000 0.00000 0.00000 0.00477 0.00000
0.00000 0.00000 0.00000 0.00000 0.06728 0.00000 0.00000 0.00000 0.00000 0.01685
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 1.15935
Atom 1. Occ. for lpawu and for spin 2 = 1.15935
=> On atom 1, local Mag. for lpawu is 0.000000
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.23727 0.00000 0.00000 0.00000 0.00000
0.00000 0.23727 0.00000 0.00000 0.00000
0.00000 0.00000 0.22377 0.00000 0.00000
0.00000 0.00000 0.00000 0.23727 0.00000
0.00000 0.00000 0.00000 0.00000 0.22377
Occupation matrix for spin 2
0.23727 0.00000 0.00000 0.00000 0.00000
0.00000 0.23727 0.00000 0.00000 0.00000
0.00000 0.00000 0.22377 0.00000 0.00000
0.00000 0.00000 0.00000 0.23727 0.00000
0.00000 0.00000 0.00000 0.00000 0.22377
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.4041E-07; max= 5.5272E-05
-0.1667 -0.3333 0.0000 1 3.10705E-10 kpt; spin; max resid(k); each band:
2.08E-10 1.88E-11 1.72E-11 3.87E-11 7.59E-12 1.03E-11 1.52E-11 3.45E-12
2.23E-12 5.66E-12 7.56E-12 1.59E-11 2.29E-11 9.91E-12 1.01E-11 2.96E-11
2.23E-12 4.41E-12 1.44E-11 1.03E-11 1.48E-11 3.11E-10 2.54E-10
-0.1667 -0.1667 0.1667 1 7.37854E-11 kpt; spin; max resid(k); each band:
7.38E-11 1.02E-11 3.65E-12 4.05E-11 7.64E-12 5.23E-12 7.46E-12 1.23E-11
3.43E-12 2.16E-12 4.51E-12 1.35E-11 1.87E-11 1.48E-11 2.00E-11 3.19E-11
3.58E-11 5.33E-12 6.10E-12 1.25E-13 1.39E-11 1.16E-11 1.35E-11
-0.3333 0.5000 0.0000 1 1.25573E-08 kpt; spin; max resid(k); each band:
4.29E-10 5.00E-11 4.92E-11 5.82E-11 4.08E-12 1.63E-11 1.73E-11 9.06E-12
4.08E-13 6.14E-12 5.22E-12 8.42E-12 2.05E-11 1.12E-11 3.16E-11 5.67E-11
1.43E-11 2.26E-12 4.48E-12 1.92E-12 3.67E-11 1.69E-09 1.26E-08
-0.1667 0.5000 0.1667 1 9.56580E-10 kpt; spin; max resid(k); each band:
1.69E-10 2.43E-11 7.21E-11 6.47E-11 3.61E-12 1.66E-11 2.04E-11 1.11E-11
3.58E-12 3.94E-12 6.59E-12 9.05E-12 1.89E-11 7.34E-12 4.11E-11 1.04E-11
1.24E-11 1.65E-11 4.08E-12 9.08E-12 1.12E-11 9.57E-10 1.47E-10
-0.3333 -0.3333 0.1667 1 2.01807E-10 kpt; spin; max resid(k); each band:
2.02E-10 3.40E-11 3.46E-11 2.81E-11 1.93E-12 1.09E-11 1.12E-11 9.01E-12
2.01E-12 1.07E-11 3.88E-12 9.00E-12 1.03E-11 1.32E-11 1.40E-11 2.15E-11
1.55E-11 5.26E-12 4.65E-12 1.90E-12 1.99E-11 2.59E-11 4.03E-11
-0.1667 0.0000 0.0000 1 3.93621E-10 kpt; spin; max resid(k); each band:
3.94E-10 1.33E-10 5.35E-12 1.01E-10 4.07E-12 3.05E-11 9.66E-12 1.41E-12
4.78E-12 4.08E-12 4.67E-12 1.85E-11 7.79E-12 1.00E-11 1.41E-11 1.34E-11
4.44E-14 8.04E-12 1.08E-11 1.38E-11 7.07E-13 2.52E-11 5.45E-11
0.5000 0.5000 0.1667 1 2.83361E-10 kpt; spin; max resid(k); each band:
2.83E-10 3.12E-12 3.00E-11 1.10E-10 1.35E-11 5.76E-12 6.60E-12 2.01E-11
1.10E-12 6.69E-12 5.64E-12 7.37E-12 4.67E-11 5.67E-12 2.45E-11 3.69E-11
1.79E-11 3.71E-12 3.46E-12 2.14E-13 8.73E-12 1.62E-11 7.54E-11
-0.3333 0.5000 0.3333 1 6.10932E-11 kpt; spin; max resid(k); each band:
6.11E-11 4.14E-11 8.40E-12 4.11E-11 4.87E-12 1.65E-11 6.21E-12 7.59E-12
3.97E-12 6.30E-12 1.44E-12 6.20E-12 1.08E-11 2.71E-11 9.24E-12 2.86E-11
2.14E-11 1.02E-12 2.44E-12 1.21E-12 1.47E-11 2.09E-11 2.65E-11
0.5000 0.0000 0.0000 1 5.52723E-05 kpt; spin; max resid(k); each band:
3.01E-10 1.31E-11 9.54E-12 4.43E-11 6.80E-12 1.94E-11 3.31E-12 1.43E-11
5.21E-12 3.34E-12 6.90E-12 5.56E-12 5.14E-12 3.04E-12 1.72E-12 5.33E-11
1.78E-11 5.74E-13 1.94E-12 1.81E-12 4.25E-13 1.71E-11 5.53E-05
0.5000 0.5000 0.5000 1 8.19582E-11 kpt; spin; max resid(k); each band:
8.20E-11 1.23E-12 4.96E-12 3.70E-12 2.48E-13 2.78E-12 3.33E-12 8.55E-12
3.30E-12 3.44E-12 4.84E-12 1.44E-12 6.21E-12 6.54E-12 2.06E-11 2.30E-11
3.61E-11 2.57E-13 2.01E-13 1.62E-14 1.86E-11 1.87E-11 1.51E-11
-0.1667 -0.3333 0.0000 2 3.10703E-10 kpt; spin; max resid(k); each band:
2.08E-10 1.88E-11 1.72E-11 3.87E-11 7.59E-12 1.03E-11 1.52E-11 3.45E-12
2.23E-12 5.66E-12 7.56E-12 1.59E-11 2.29E-11 9.91E-12 1.01E-11 2.96E-11
2.23E-12 4.41E-12 1.44E-11 1.03E-11 1.48E-11 3.11E-10 2.54E-10
-0.1667 -0.1667 0.1667 2 7.37043E-11 kpt; spin; max resid(k); each band:
7.37E-11 1.02E-11 3.65E-12 4.05E-11 7.64E-12 5.23E-12 7.46E-12 1.23E-11
3.43E-12 2.16E-12 4.51E-12 1.35E-11 1.87E-11 1.48E-11 2.00E-11 3.19E-11
3.58E-11 5.33E-12 6.10E-12 1.25E-13 1.39E-11 1.16E-11 1.35E-11
-0.3333 0.5000 0.0000 2 1.25573E-08 kpt; spin; max resid(k); each band:
4.29E-10 5.00E-11 4.92E-11 5.82E-11 4.08E-12 1.63E-11 1.73E-11 9.06E-12
4.08E-13 6.14E-12 5.22E-12 8.42E-12 2.05E-11 1.12E-11 3.16E-11 5.67E-11
1.43E-11 2.26E-12 4.48E-12 1.92E-12 3.67E-11 1.69E-09 1.26E-08
-0.1667 0.5000 0.1667 2 9.56584E-10 kpt; spin; max resid(k); each band:
1.69E-10 2.43E-11 7.21E-11 6.47E-11 3.61E-12 1.66E-11 2.04E-11 1.11E-11
3.58E-12 3.94E-12 6.59E-12 9.05E-12 1.89E-11 7.34E-12 4.11E-11 1.04E-11
1.24E-11 1.65E-11 4.08E-12 9.08E-12 1.12E-11 9.57E-10 1.47E-10
-0.3333 -0.3333 0.1667 2 2.01807E-10 kpt; spin; max resid(k); each band:
2.02E-10 3.40E-11 3.46E-11 2.81E-11 1.93E-12 1.09E-11 1.12E-11 9.01E-12
2.01E-12 1.07E-11 3.88E-12 9.00E-12 1.03E-11 1.32E-11 1.40E-11 2.15E-11
1.55E-11 5.26E-12 4.65E-12 1.90E-12 1.99E-11 2.59E-11 4.03E-11
-0.1667 0.0000 0.0000 2 3.93620E-10 kpt; spin; max resid(k); each band:
3.94E-10 1.33E-10 5.35E-12 1.01E-10 4.07E-12 3.05E-11 9.66E-12 1.41E-12
4.78E-12 4.08E-12 4.67E-12 1.85E-11 7.79E-12 1.00E-11 1.41E-11 1.34E-11
4.45E-14 8.04E-12 1.08E-11 1.38E-11 7.08E-13 2.52E-11 5.45E-11
0.5000 0.5000 0.1667 2 2.83362E-10 kpt; spin; max resid(k); each band:
2.83E-10 3.12E-12 3.00E-11 1.10E-10 1.35E-11 5.76E-12 6.60E-12 2.01E-11
1.10E-12 6.69E-12 5.64E-12 7.37E-12 4.67E-11 5.67E-12 2.45E-11 3.69E-11
1.79E-11 3.72E-12 3.46E-12 2.14E-13 8.73E-12 1.62E-11 7.54E-11
-0.3333 0.5000 0.3333 2 6.10930E-11 kpt; spin; max resid(k); each band:
6.11E-11 4.14E-11 8.40E-12 4.11E-11 4.87E-12 1.65E-11 6.21E-12 7.59E-12
3.97E-12 6.30E-12 1.44E-12 6.20E-12 1.08E-11 2.71E-11 9.24E-12 2.86E-11
2.14E-11 1.02E-12 2.44E-12 1.21E-12 1.47E-11 2.09E-11 2.65E-11
0.5000 0.0000 0.0000 2 5.52723E-05 kpt; spin; max resid(k); each band:
3.01E-10 1.31E-11 9.54E-12 4.43E-11 6.80E-12 1.94E-11 3.31E-12 1.43E-11
5.21E-12 3.34E-12 6.90E-12 5.56E-12 5.14E-12 3.04E-12 1.72E-12 5.33E-11
1.78E-11 5.74E-13 1.94E-12 1.81E-12 4.25E-13 1.71E-11 5.53E-05
0.5000 0.5000 0.5000 2 8.19582E-11 kpt; spin; max resid(k); each band:
8.20E-11 1.23E-12 4.98E-12 3.68E-12 2.51E-13 2.78E-12 3.33E-12 8.55E-12
3.30E-12 3.44E-12 4.84E-12 1.44E-12 6.21E-12 6.54E-12 2.06E-11 2.30E-11
3.61E-11 2.57E-13 2.01E-13 1.62E-14 1.86E-11 1.87E-11 1.51E-11
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.000000000000
0.000000000000 0.000000000000 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
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.92104556148385 1.92104556148385 1.92104556148385
3 1.92104556148385 0.00000000000000 0.00000000000000
4 0.00000000000000 1.92104556148385 0.00000000000000
5 0.00000000000000 0.00000000000000 1.92104556148385
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -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= 7.260500000000 7.260500000000 7.260500000000 bohr
= 3.842091122968 3.842091122968 3.842091122968 angstroms
prteigrs : about to open file t99_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.32226 Average Vxc (hartree)= -0.44651
Magnetization (Bohr magneton)= 9.30100441E-12
Total spin up = 2.05000000E+01 Total spin down = 2.05000000E+01
Eigenvalues (hartree) for nkpt= 10 k points, SPIN UP:
kpt# 1, nband= 23, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
-2.07053 -1.12222 -1.12152 -1.12118 -0.93268 -0.39070 -0.34833 -0.34303
-0.27175 -0.26813 -0.25644 0.08960 0.11845 0.13297 0.13324 0.16099
0.17923 0.20339 0.20805 0.21329 0.31393 0.34683 0.34783
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.78844 0.02026 0.01735
kpt# 2, nband= 23, wtk= 0.07407, kpt= -0.1667 -0.1667 0.1667 (reduced coord)
-2.07053 -1.12156 -1.12153 -1.12153 -0.93299 -0.38769 -0.34748 -0.34748
-0.27105 -0.27105 -0.26145 0.10492 0.12631 0.12631 0.15993 0.15993
0.17763 0.21625 0.21625 0.21642 0.32084 0.32514 0.32514
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.55599 0.38837 0.38837
kpt# 3, nband= 23, wtk= 0.11111, kpt= -0.3333 0.5000 0.0000 (reduced coord)
-2.07051 -1.12249 -1.12214 -1.12113 -0.93195 -0.37748 -0.35319 -0.34671
-0.26970 -0.26098 -0.25674 0.07328 0.08099 0.09571 0.13538 0.14148
0.18277 0.18596 0.19245 0.23916 0.34665 0.36080 0.36729
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.02081 0.00227 0.00082
kpt# 4, nband= 23, wtk= 0.11111, kpt= -0.1667 0.5000 0.1667 (reduced coord)
-2.07051 -1.12252 -1.12149 -1.12148 -0.93217 -0.38675 -0.34639 -0.34239
-0.27562 -0.26322 -0.25602 0.07598 0.10788 0.12012 0.12871 0.12887
0.17381 0.20307 0.20833 0.21194 0.32711 0.36176 0.36304
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.31747 0.00195 0.00160
kpt# 5, nband= 23, wtk= 0.22222, kpt= -0.3333 -0.3333 0.1667 (reduced coord)
-2.07051 -1.12216 -1.12214 -1.12147 -0.93196 -0.37632 -0.35161 -0.34294
-0.27473 -0.26629 -0.25823 0.08073 0.09982 0.10215 0.12286 0.13434
0.15126 0.20686 0.21208 0.23451 0.34973 0.35273 0.36039
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.01291 0.00808 0.00242
kpt# 6, nband= 23, wtk= 0.05556, kpt= -0.1667 0.0000 0.0000 (reduced coord)
-2.07055 -1.12158 -1.12123 -1.12123 -0.93355 -0.39115 -0.34684 -0.34510
-0.27365 -0.27365 -0.26687 0.12003 0.13365 0.13365 0.19051 0.19051
0.19655 0.20845 0.23047 0.23047 0.28982 0.31268 0.31268
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.99407 0.81937 0.81937
kpt# 7, nband= 23, wtk= 0.05556, kpt= 0.5000 0.5000 0.1667 (reduced coord)
-2.07049 -1.12245 -1.12245 -1.12144 -0.93150 -0.35603 -0.35345 -0.35345
-0.27368 -0.26404 -0.26404 0.06703 0.07895 0.08488 0.12577 0.12577
0.14443 0.21078 0.21078 0.24938 0.36499 0.36499 0.37556
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 0.99999 0.00117 0.00117 0.00022
kpt# 8, nband= 23, wtk= 0.11111, kpt= -0.3333 0.5000 0.3333 (reduced coord)
-2.07049 -1.12243 -1.12209 -1.12209 -0.93128 -0.35834 -0.34642 -0.33938
-0.28304 -0.27271 -0.27009 0.07113 0.09515 0.09794 0.10104 0.11196
0.11985 0.23011 0.23512 0.24341 0.36668 0.37290 0.37386
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.00090 0.00034 0.00029
kpt# 9, nband= 23, wtk= 0.02778, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-2.07053 -1.12257 -1.12118 -1.12118 -0.93261 -0.39833 -0.34375 -0.33922
-0.27181 -0.27181 -0.24970 0.07752 0.13283 0.13283 0.15614 0.15688
0.15688 0.17320 0.22083 0.22083 0.29332 0.36146 0.36158
occupation numbers for kpt# 9
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.98975 0.00205 0.00201
kpt# 10, nband= 23, wtk= 0.00926, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-2.07047 -1.12239 -1.12239 -1.12239 -0.93083 -0.33772 -0.33772 -0.33772
-0.28665 -0.28665 -0.28665 0.05884 0.08539 0.08539 0.10771 0.10771
0.10771 0.25198 0.25198 0.25198 0.38240 0.38240 0.38240
occupation numbers for kpt# 10
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.99998 0.99998 0.99998 0.00008 0.00008 0.00008
Eigenvalues (hartree) for nkpt= 10 k points, SPIN DOWN:
kpt# 1, nband= 23, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
-2.07053 -1.12222 -1.12152 -1.12118 -0.93268 -0.39070 -0.34833 -0.34303
-0.27175 -0.26813 -0.25644 0.08960 0.11845 0.13297 0.13324 0.16099
0.17923 0.20339 0.20805 0.21329 0.31393 0.34683 0.34783
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.78844 0.02026 0.01735
kpt# 2, nband= 23, wtk= 0.07407, kpt= -0.1667 -0.1667 0.1667 (reduced coord)
-2.07053 -1.12156 -1.12153 -1.12153 -0.93299 -0.38769 -0.34748 -0.34748
-0.27105 -0.27105 -0.26145 0.10492 0.12631 0.12631 0.15993 0.15993
0.17763 0.21625 0.21625 0.21642 0.32084 0.32514 0.32514
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.55599 0.38837 0.38837
kpt# 3, nband= 23, wtk= 0.11111, kpt= -0.3333 0.5000 0.0000 (reduced coord)
-2.07051 -1.12249 -1.12214 -1.12113 -0.93195 -0.37748 -0.35319 -0.34671
-0.26970 -0.26098 -0.25674 0.07328 0.08099 0.09571 0.13538 0.14148
0.18277 0.18596 0.19245 0.23916 0.34665 0.36080 0.36729
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.02081 0.00227 0.00082
kpt# 4, nband= 23, wtk= 0.11111, kpt= -0.1667 0.5000 0.1667 (reduced coord)
-2.07051 -1.12252 -1.12149 -1.12148 -0.93217 -0.38675 -0.34639 -0.34239
-0.27562 -0.26322 -0.25602 0.07598 0.10788 0.12012 0.12871 0.12887
0.17381 0.20307 0.20833 0.21194 0.32711 0.36176 0.36304
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.31747 0.00195 0.00160
kpt# 5, nband= 23, wtk= 0.22222, kpt= -0.3333 -0.3333 0.1667 (reduced coord)
-2.07051 -1.12216 -1.12214 -1.12147 -0.93196 -0.37632 -0.35161 -0.34294
-0.27473 -0.26629 -0.25823 0.08073 0.09982 0.10215 0.12286 0.13434
0.15126 0.20686 0.21208 0.23451 0.34973 0.35273 0.36039
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.01291 0.00808 0.00242
kpt# 6, nband= 23, wtk= 0.05556, kpt= -0.1667 0.0000 0.0000 (reduced coord)
-2.07055 -1.12158 -1.12123 -1.12123 -0.93355 -0.39115 -0.34684 -0.34510
-0.27365 -0.27365 -0.26687 0.12003 0.13365 0.13365 0.19051 0.19051
0.19655 0.20845 0.23047 0.23047 0.28982 0.31268 0.31268
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.99407 0.81937 0.81937
kpt# 7, nband= 23, wtk= 0.05556, kpt= 0.5000 0.5000 0.1667 (reduced coord)
-2.07049 -1.12245 -1.12245 -1.12144 -0.93150 -0.35603 -0.35345 -0.35345
-0.27368 -0.26404 -0.26404 0.06703 0.07895 0.08488 0.12577 0.12577
0.14443 0.21078 0.21078 0.24938 0.36499 0.36499 0.37556
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 0.99999 0.00117 0.00117 0.00022
kpt# 8, nband= 23, wtk= 0.11111, kpt= -0.3333 0.5000 0.3333 (reduced coord)
-2.07049 -1.12243 -1.12209 -1.12209 -0.93128 -0.35834 -0.34642 -0.33938
-0.28304 -0.27271 -0.27009 0.07113 0.09515 0.09794 0.10104 0.11196
0.11985 0.23011 0.23512 0.24341 0.36668 0.37290 0.37386
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.00090 0.00034 0.00029
kpt# 9, nband= 23, wtk= 0.02778, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-2.07053 -1.12257 -1.12118 -1.12118 -0.93261 -0.39833 -0.34375 -0.33922
-0.27181 -0.27181 -0.24970 0.07752 0.13283 0.13283 0.15614 0.15688
0.15688 0.17320 0.22083 0.22083 0.29332 0.36146 0.36158
occupation numbers for kpt# 9
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.98975 0.00205 0.00201
kpt# 10, nband= 23, wtk= 0.00926, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-2.07047 -1.12239 -1.12239 -1.12239 -0.93083 -0.33772 -0.33772 -0.33772
-0.28665 -0.28665 -0.28665 0.05884 0.08539 0.08539 0.10771 0.10771
0.10771 0.25198 0.25198 0.25198 0.38240 0.38240 0.38240
occupation numbers for kpt# 10
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.99998 0.99998 0.99998 0.00008 0.00008 0.00008
Total charge density [el/Bohr^3]
) Maximum= 1.5050E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.4878E+00 at reduced coord. 0.0000 0.0000 0.9815
) Minimum= 5.6764E-03 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 5.6764E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1000E+01
Spin up density [el/Bohr^3]
) Maximum= 7.5251E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 7.4388E-01 at reduced coord. 0.0000 0.0000 0.9815
) Minimum= 2.8382E-03 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 2.8382E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 2.0500E+01
Spin down density [el/Bohr^3]
) Maximum= 7.5251E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 7.4388E-01 at reduced coord. 0.0000 0.0000 0.9815
) Minimum= 2.8382E-03 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 2.8382E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 2.0500E+01
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
)Next maximum= 0.0000E+00 at reduced coord. 0.9630 0.9815 0.9815
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 0.0000E+00 at reduced coord. 0.0185 0.0000 0.0000
Integrated= 0.0000E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 0.0000E+00 at reduced coord. 0.9815 0.9815 0.9815
)Next maximum= 0.0000E+00 at reduced coord. 0.9630 0.9815 0.9815
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 0.0000E+00 at reduced coord. 0.0185 0.0000 0.0000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.81480262371740E+01
Hartree energy = 3.21110968847055E+01
XC energy = -2.26131076867372E+01
Ewald energy = -1.14220316979058E+02
PspCore energy = 5.33810470792061E+00
Loc. psp. energy= -1.07786779481481E+02
Spherical terms = 1.70232168013623E+01
>>>>> Internal E= -1.51999759516113E+02
-kT*entropy = -6.09460920214550E-03
>>>>>>>>> Etotal= -1.52005854125315E+02
"Double-counting" decomposition of free energy:
Band energy = -1.33939419817173E+01
Ewald energy = -1.14220316979058E+02
PspCore energy = 5.33810470792061E+00
Dble-C XC-energy= -2.51324116298688E+01
Spherical terms = -4.59120458082955E+00
>>>>> Internal E= -1.51999770463553E+02
-kT*entropy = -6.09460920214550E-03
>>>> Etotal (DC)= -1.52005865072755E+02
>Total energy in eV = -4.13628964557112E+03
>Total DC energy in eV = -4.13628994346610E+03
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.35417029E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.35417029E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.35417029E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.8683E+00 GPa]
- sigma(1 1)= 9.86830803E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.86830803E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.86830803E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- nproc = 4
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.2605000 0.0000000 0.0000000 G(1)= 0.1377316 0.0000000 0.0000000
R(2)= 0.0000000 7.2605000 0.0000000 G(2)= 0.0000000 0.1377316 0.0000000
R(3)= 0.0000000 0.0000000 7.2605000 G(3)= 0.0000000 0.0000000 0.1377316
Unit cell volume ucvol= 3.8273624E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 16.000 => boxcut(ratio)= 2.29472
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= 21.062951 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 60.000 => boxcut(ratio)= 2.13298
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t99_MPI4o_DS1_WFK.nc
P newkpt: treating 23 bands with npw= 1174 for ikpt= 1 by node 0
P newkpt: treating 23 bands with npw= 1165 for ikpt= 2 by node 0
P newkpt: treating 23 bands with npw= 1172 for ikpt= 3 by node 0
P newkpt: treating 23 bands with npw= 1160 for ikpt= 4 by node 0
P newkpt: treating 23 bands with npw= 1171 for ikpt= 5 by node 0
P newkpt: treating 23 bands with npw= 1181 for ikpt= 6 by node 1
P newkpt: treating 23 bands with npw= 1180 for ikpt= 7 by node 1
P newkpt: treating 23 bands with npw= 1162 for ikpt= 8 by node 1
P newkpt: treating 23 bands with npw= 1166 for ikpt= 9 by node 1
P newkpt: treating 23 bands with npw= 1088 for ikpt= 10 by node 1
P newkpt: treating 23 bands with npw= 1174 for ikpt= 1 by node 3
P newkpt: treating 23 bands with npw= 1165 for ikpt= 2 by node 3
P newkpt: treating 23 bands with npw= 1172 for ikpt= 3 by node 3
P newkpt: treating 23 bands with npw= 1160 for ikpt= 4 by node 3
P newkpt: treating 23 bands with npw= 1171 for ikpt= 5 by node 3
P newkpt: treating 23 bands with npw= 1181 for ikpt= 6 by node 2
P newkpt: treating 23 bands with npw= 1180 for ikpt= 7 by node 2
P newkpt: treating 23 bands with npw= 1162 for ikpt= 8 by node 2
P newkpt: treating 23 bands with npw= 1166 for ikpt= 9 by node 2
P newkpt: treating 23 bands with npw= 1088 for ikpt= 10 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 1169.259 1169.216
- ( number of procs used in dmft ) = 4
******************************************
DFT+DMFT Method is used
******************************************
DMFT uses the Continuous Time Quantum Monte Carlo solver of TRIQS (with rotationaly invariant interaction)
================================================================================
iter Etot(hartree) deltaE(h) residm nres2 magn
(Edmft 1 -0.00183350989)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.17143 0.00000 0.00000
0.00000 0.17143 0.00000
0.00000 0.00000 0.17143
-- polarization spin component 2
0.16649 0.00000 0.00000
0.00000 0.16649 0.00000
0.00000 0.00000 0.16649
ETOT 1 -151.99116966745 -1.52E+02 2.94E-05 9.00E-03 0.015
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.16978255E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.16978255E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.16978255E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
density residual= 8.998E-03 exceeds tolvrs= 1.000E-07
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 2.35000 5.960529 5.949210 11.909739 0.011319
2 1.92520 3.244119 3.244079 6.488198 0.000040
3 1.21105 1.859817 1.859436 3.719254 0.000381
4 1.21105 1.859817 1.859436 3.719254 0.000381
5 1.21105 1.859817 1.859436 3.719254 0.000381
---------------------------------------------------------------------
Sum: 14.784100 14.771598 29.555698 0.012502
Total magnetization (from the atomic spheres): 0.012502
Total magnetization (exact up - dn): 0.014879
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 7.380031830473943
Compensation charge over fine fft grid = 7.390339035813007
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-1.46083 0.30855 -1.65237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.30855 0.16796 -1.51707 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.65237 -1.51707 15.91572 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.05614 0.00000 0.00000 0.07292 0.00000 0.00000 0.07837 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.05614 0.00000 0.00000 0.07292 0.00000 0.00000 0.07837 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -1.05614 0.00000 0.00000 0.07292 0.00000 0.00000 0.07837 ...
0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16660 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16660 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16660 ...
0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.16660 0.00000 0.00000 2.30152 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.16660 0.00000 0.00000 2.30152 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.16660 0.00000 0.00000 2.30152 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-1.46083 0.30855 -1.65237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.30855 0.16796 -1.51707 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.65237 -1.51707 15.91572 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.05614 0.00000 0.00000 0.07292 0.00000 0.00000 0.07837 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.05614 0.00000 0.00000 0.07292 0.00000 0.00000 0.07837 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -1.05614 0.00000 0.00000 0.07292 0.00000 0.00000 0.07837 ...
0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16660 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16660 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.07292 0.00000 0.00000 0.03953 0.00000 0.00000 -0.16660 ...
0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.16660 0.00000 0.00000 2.30152 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.16660 0.00000 0.00000 2.30152 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.07837 0.00000 0.00000 -0.16660 0.00000 0.00000 2.30152 ...
... only 12 components have been written...
Atom # 5 - Spin component 1
0.63673 1.07120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 ...
1.07120 1.79907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 ...
0.00000 0.00000 -0.27257 0.00000 0.00000 -0.30348 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.27489 0.00000 0.00000 -0.30672 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.27257 0.00000 0.00000 -0.30348 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.30348 0.00000 0.00000 -0.30218 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.30672 0.00000 0.00000 -0.30670 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.30348 0.00000 0.00000 -0.30218 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01518 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01538 0.00000 0.00000 ...
0.00026 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01550 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01538 ...
... only 12 components have been written...
Atom # 5 - Spin component 2
0.63673 1.07120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 ...
1.07120 1.79907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 ...
0.00000 0.00000 -0.27257 0.00000 0.00000 -0.30348 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.27489 0.00000 0.00000 -0.30672 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.27257 0.00000 0.00000 -0.30348 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.30348 0.00000 0.00000 -0.30218 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.30672 0.00000 0.00000 -0.30670 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.30348 0.00000 0.00000 -0.30218 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01518 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01538 0.00000 0.00000 ...
0.00026 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01550 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01538 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00062 0.00053 0.00175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00053 0.73975 0.00988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00175 0.00988 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.99957 0.00000 0.00000 -0.01657 0.00000 0.00000 0.00389 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.99957 0.00000 0.00000 -0.01657 0.00000 0.00000 0.00389 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.99957 0.00000 0.00000 -0.01657 0.00000 0.00000 0.00389 ...
0.00000 0.00000 0.00000 -0.01657 0.00000 0.00000 1.07542 0.00000 0.00000 0.01708 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01657 0.00000 0.00000 1.07542 0.00000 0.00000 0.01708 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01657 0.00000 0.00000 1.07542 0.00000 0.00000 0.01708 ...
0.00000 0.00000 0.00000 0.00389 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00389 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00389 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.00062 0.00053 0.00175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00053 0.73972 0.00988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00175 0.00988 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.99957 0.00000 0.00000 -0.01657 0.00000 0.00000 0.00389 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.99957 0.00000 0.00000 -0.01657 0.00000 0.00000 0.00389 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.99957 0.00000 0.00000 -0.01657 0.00000 0.00000 0.00389 ...
0.00000 0.00000 0.00000 -0.01657 0.00000 0.00000 1.07542 0.00000 0.00000 0.01708 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01657 0.00000 0.00000 1.07542 0.00000 0.00000 0.01708 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.01657 0.00000 0.00000 1.07542 0.00000 0.00000 0.01708 ...
0.00000 0.00000 0.00000 0.00389 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00389 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00389 0.00000 0.00000 0.01708 0.00000 0.00000 0.00034 ...
... only 12 components have been written...
Atom # 5 - Spin component 1
1.08319 -0.06206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02129 0.00000 ...
-0.06206 0.00718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00296 0.00000 ...
0.00000 0.00000 0.95691 0.00000 0.00000 -0.08388 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.09697 0.00000 0.00000 -0.15737 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.95691 0.00000 0.00000 -0.08388 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.08388 0.00000 0.00000 0.01305 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.15737 0.00000 0.00000 0.03009 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08388 0.00000 0.00000 0.01305 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00595 0.00000 0.00000 ...
0.02129 0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02120 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00595 ...
... only 12 components have been written...
Atom # 5 - Spin component 2
1.08319 -0.06206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02129 0.00000 ...
-0.06206 0.00718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00296 0.00000 ...
0.00000 0.00000 0.95670 0.00000 0.00000 -0.08390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.09689 0.00000 0.00000 -0.15738 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.95670 0.00000 0.00000 -0.08390 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.08390 0.00000 0.00000 0.01305 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.15738 0.00000 0.00000 0.03009 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.08390 0.00000 0.00000 0.01305 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00148 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00587 0.00000 0.00000 ...
0.02129 0.00296 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02120 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00587 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.32402 0.00000 0.00000 0.00000 0.00000 0.02345 0.00000 0.00000 0.00000 0.00000
0.00000 0.32402 0.00000 0.00000 0.00000 0.00000 0.02345 0.00000 0.00000 0.00000
0.00000 0.00000 0.31974 0.00000 0.00000 0.00000 0.00000 0.06728 0.00000 0.00000
0.00000 0.00000 0.00000 0.32402 0.00000 0.00000 0.00000 0.00000 0.02345 0.00000
0.00000 0.00000 0.00000 0.00000 0.31974 0.00000 0.00000 0.00000 0.00000 0.06728
0.02345 0.00000 0.00000 0.00000 0.00000 0.00493 0.00000 0.00000 0.00000 0.00000
0.00000 0.02345 0.00000 0.00000 0.00000 0.00000 0.00493 0.00000 0.00000 0.00000
0.00000 0.00000 0.06728 0.00000 0.00000 0.00000 0.00000 0.01685 0.00000 0.00000
0.00000 0.00000 0.00000 0.02345 0.00000 0.00000 0.00000 0.00000 0.00493 0.00000
0.00000 0.00000 0.00000 0.00000 0.06728 0.00000 0.00000 0.00000 0.00000 0.01685
Atom # 1 - L=2 ONLY - Spin component 2
0.31971 0.00000 0.00000 0.00000 0.00000 0.02342 0.00000 0.00000 0.00000 0.00000
0.00000 0.31971 0.00000 0.00000 0.00000 0.00000 0.02342 0.00000 0.00000 0.00000
0.00000 0.00000 0.31974 0.00000 0.00000 0.00000 0.00000 0.06728 0.00000 0.00000
0.00000 0.00000 0.00000 0.31971 0.00000 0.00000 0.00000 0.00000 0.02342 0.00000
0.00000 0.00000 0.00000 0.00000 0.31974 0.00000 0.00000 0.00000 0.00000 0.06728
0.02342 0.00000 0.00000 0.00000 0.00000 0.00494 0.00000 0.00000 0.00000 0.00000
0.00000 0.02342 0.00000 0.00000 0.00000 0.00000 0.00494 0.00000 0.00000 0.00000
0.00000 0.00000 0.06728 0.00000 0.00000 0.00000 0.00000 0.01685 0.00000 0.00000
0.00000 0.00000 0.00000 0.02342 0.00000 0.00000 0.00000 0.00000 0.00494 0.00000
0.00000 0.00000 0.00000 0.00000 0.06728 0.00000 0.00000 0.00000 0.00000 0.01685
---------- 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 = 1.16260
Atom 1. Occ. for lpawu and for spin 2 = 1.15286
=> On atom 1, local Mag. for lpawu is -0.009740
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.23834 0.00000 0.00000 0.00000 0.00000
0.00000 0.23834 0.00000 0.00000 0.00000
0.00000 0.00000 0.22380 0.00000 0.00000
0.00000 0.00000 0.00000 0.23834 0.00000
0.00000 0.00000 0.00000 0.00000 0.22380
Occupation matrix for spin 2
0.23509 0.00000 0.00000 0.00000 0.00000
0.00000 0.23509 0.00000 0.00000 0.00000
0.00000 0.00000 0.22379 0.00000 0.00000
0.00000 0.00000 0.00000 0.23509 0.00000
0.00000 0.00000 0.00000 0.00000 0.22379
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.2799E-07; max= 2.9436E-05
-0.1667 -0.3333 0.0000 1 3.94463E-11 kpt; spin; max resid(k); each band:
2.85E-11 3.13E-12 2.96E-12 8.77E-12 1.87E-12 1.27E-12 6.51E-13 2.45E-13
9.19E-14 5.92E-13 4.42E-13 5.31E-13 1.38E-12 3.87E-13 1.65E-12 2.22E-12
6.42E-13 2.96E-13 1.25E-12 2.84E-13 2.65E-12 3.94E-11 2.94E-11
-0.1667 -0.1667 0.1667 1 4.01820E-12 kpt; spin; max resid(k); each band:
2.87E-12 1.06E-12 1.73E-12 1.95E-12 4.02E-12 9.87E-13 3.77E-13 4.29E-13
3.28E-13 2.75E-13 1.29E-13 6.88E-13 8.21E-13 7.51E-13 2.57E-12 3.04E-12
1.97E-12 6.81E-13 4.21E-13 6.20E-15 4.12E-13 6.26E-13 8.76E-13
-0.3333 0.5000 0.0000 1 1.76467E-09 kpt; spin; max resid(k); each band:
5.13E-11 6.10E-12 1.22E-11 5.66E-12 9.26E-13 1.30E-12 1.63E-12 5.52E-13
3.09E-14 8.41E-13 2.97E-13 9.18E-14 4.06E-12 8.64E-14 2.12E-13 1.82E-12
9.84E-13 2.97E-13 4.23E-13 2.17E-13 1.58E-12 1.49E-10 1.76E-09
-0.1667 0.5000 0.1667 1 5.07130E-11 kpt; spin; max resid(k); each band:
2.35E-11 1.69E-12 8.08E-12 6.91E-12 1.09E-12 2.17E-12 2.72E-12 2.18E-13
1.57E-13 4.54E-13 1.69E-13 6.82E-14 3.12E-12 9.10E-13 3.11E-12 1.90E-13
7.94E-13 7.78E-13 3.27E-13 3.31E-13 1.42E-12 5.07E-11 1.17E-11
-0.3333 -0.3333 0.1667 1 2.07010E-11 kpt; spin; max resid(k); each band:
2.07E-11 6.49E-13 1.98E-12 3.18E-12 6.13E-13 2.93E-12 1.00E-12 6.24E-13
1.41E-13 3.16E-13 6.05E-13 7.56E-13 2.10E-13 3.01E-12 5.61E-13 1.56E-12
3.78E-13 7.73E-13 5.96E-13 1.62E-13 1.51E-12 2.88E-12 2.73E-12
-0.1667 0.0000 0.0000 1 5.29530E-11 kpt; spin; max resid(k); each band:
5.30E-11 1.01E-11 3.97E-13 1.17E-11 4.22E-13 2.23E-12 4.89E-13 7.02E-14
4.02E-13 3.29E-13 4.82E-13 1.01E-12 6.45E-13 3.14E-13 5.87E-13 6.43E-13
1.74E-13 8.28E-13 4.65E-13 1.49E-13 1.98E-14 1.29E-12 3.81E-12
0.5000 0.5000 0.1667 1 2.65884E-11 kpt; spin; max resid(k); each band:
2.66E-11 1.19E-12 3.00E-13 6.62E-12 2.58E-12 3.20E-13 5.60E-13 1.92E-12
1.10E-13 5.59E-13 4.60E-13 6.10E-14 6.91E-12 4.12E-16 8.62E-13 2.71E-12
7.96E-14 3.00E-13 5.57E-13 6.17E-14 1.11E-12 1.94E-12 3.53E-12
-0.3333 0.5000 0.3333 1 5.33606E-12 kpt; spin; max resid(k); each band:
2.91E-12 5.34E-12 2.70E-13 3.72E-12 2.31E-13 1.06E-12 5.91E-13 1.08E-13
1.83E-13 2.36E-13 3.39E-13 2.71E-13 2.31E-13 3.00E-12 5.86E-14 1.11E-12
1.40E-12 1.33E-13 1.71E-13 1.44E-13 1.46E-12 1.44E-12 2.58E-12
0.5000 0.0000 0.0000 1 2.94357E-05 kpt; spin; max resid(k); each band:
3.62E-11 2.71E-13 7.97E-14 1.54E-12 1.03E-12 2.36E-12 5.94E-13 2.69E-13
1.42E-13 1.77E-13 6.82E-13 4.56E-14 5.22E-13 2.29E-13 4.99E-13 3.43E-12
1.73E-12 2.44E-13 7.90E-13 1.11E-12 8.52E-14 1.37E-12 2.94E-05
0.5000 0.5000 0.5000 1 7.45073E-12 kpt; spin; max resid(k); each band:
3.15E-12 6.26E-13 4.94E-13 1.27E-13 6.47E-13 3.79E-14 6.00E-14 1.61E-13
1.48E-13 3.27E-13 1.20E-13 1.76E-14 1.82E-15 1.78E-15 8.01E-13 9.88E-13
7.45E-12 8.33E-15 6.86E-15 3.26E-15 1.58E-12 2.15E-12 1.87E-12
-0.1667 -0.3333 0.0000 2 3.94472E-11 kpt; spin; max resid(k); each band:
2.85E-11 3.13E-12 2.96E-12 8.77E-12 1.87E-12 1.27E-12 6.51E-13 2.45E-13
9.19E-14 5.92E-13 4.42E-13 5.31E-13 1.38E-12 3.87E-13 1.65E-12 2.22E-12
6.42E-13 2.96E-13 1.25E-12 2.84E-13 2.65E-12 3.94E-11 2.94E-11
-0.1667 -0.1667 0.1667 2 4.01820E-12 kpt; spin; max resid(k); each band:
2.87E-12 1.06E-12 1.71E-12 1.96E-12 4.02E-12 9.87E-13 3.77E-13 4.29E-13
3.28E-13 2.75E-13 1.29E-13 6.88E-13 8.21E-13 7.51E-13 2.57E-12 3.04E-12
1.97E-12 6.81E-13 4.21E-13 6.20E-15 4.12E-13 6.26E-13 8.76E-13
-0.3333 0.5000 0.0000 2 1.76467E-09 kpt; spin; max resid(k); each band:
5.13E-11 6.10E-12 1.22E-11 5.66E-12 9.26E-13 1.30E-12 1.63E-12 5.52E-13
3.09E-14 8.41E-13 2.97E-13 9.18E-14 4.06E-12 8.64E-14 2.11E-13 1.82E-12
9.84E-13 2.97E-13 4.23E-13 2.17E-13 1.58E-12 1.49E-10 1.76E-09
-0.1667 0.5000 0.1667 2 5.07132E-11 kpt; spin; max resid(k); each band:
2.35E-11 1.69E-12 8.08E-12 6.91E-12 1.09E-12 2.17E-12 2.72E-12 2.18E-13
1.57E-13 4.54E-13 1.69E-13 6.82E-14 3.12E-12 9.10E-13 3.11E-12 1.90E-13
7.94E-13 7.77E-13 3.27E-13 3.31E-13 1.42E-12 5.07E-11 1.17E-11
-0.3333 -0.3333 0.1667 2 2.07010E-11 kpt; spin; max resid(k); each band:
2.07E-11 6.49E-13 1.98E-12 3.18E-12 6.13E-13 2.93E-12 1.00E-12 6.24E-13
1.41E-13 3.16E-13 6.05E-13 7.56E-13 2.10E-13 3.01E-12 5.61E-13 1.56E-12
3.78E-13 7.73E-13 5.96E-13 1.62E-13 1.51E-12 2.88E-12 2.73E-12
-0.1667 0.0000 0.0000 2 5.29529E-11 kpt; spin; max resid(k); each band:
5.30E-11 1.01E-11 3.97E-13 1.17E-11 4.22E-13 2.23E-12 4.89E-13 7.02E-14
4.03E-13 3.29E-13 4.83E-13 1.01E-12 6.45E-13 3.14E-13 5.87E-13 6.43E-13
1.74E-13 8.28E-13 4.65E-13 1.60E-13 1.98E-14 1.29E-12 3.81E-12
0.5000 0.5000 0.1667 2 2.65884E-11 kpt; spin; max resid(k); each band:
2.66E-11 1.18E-12 3.00E-13 6.62E-12 2.58E-12 3.20E-13 5.60E-13 1.92E-12
1.10E-13 5.59E-13 4.60E-13 6.10E-14 6.91E-12 4.12E-16 8.61E-13 2.72E-12
7.96E-14 2.98E-13 5.57E-13 6.17E-14 1.11E-12 1.94E-12 3.53E-12
-0.3333 0.5000 0.3333 2 5.33607E-12 kpt; spin; max resid(k); each band:
2.91E-12 5.34E-12 2.70E-13 3.72E-12 2.31E-13 1.06E-12 5.91E-13 1.08E-13
1.83E-13 2.36E-13 3.39E-13 2.71E-13 2.31E-13 3.00E-12 5.86E-14 1.11E-12
1.40E-12 1.33E-13 1.71E-13 1.44E-13 1.47E-12 1.44E-12 2.58E-12
0.5000 0.0000 0.0000 2 2.94357E-05 kpt; spin; max resid(k); each band:
3.62E-11 2.71E-13 7.97E-14 1.54E-12 1.03E-12 2.36E-12 5.94E-13 2.69E-13
1.44E-13 1.77E-13 6.82E-13 4.56E-14 5.22E-13 2.29E-13 4.99E-13 3.43E-12
1.73E-12 2.44E-13 7.90E-13 1.11E-12 8.52E-14 1.37E-12 2.94E-05
0.5000 0.5000 0.5000 2 7.45119E-12 kpt; spin; max resid(k); each band:
3.15E-12 6.24E-13 4.96E-13 1.27E-13 6.53E-13 3.78E-14 6.01E-14 1.61E-13
1.48E-13 3.27E-13 1.20E-13 1.76E-14 1.82E-15 1.78E-15 8.01E-13 9.88E-13
7.45E-12 8.34E-15 6.86E-15 3.26E-15 1.58E-12 2.15E-12 1.87E-12
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.000000000000
0.000000000000 0.000000000000 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
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.92104556148385 1.92104556148385 1.92104556148385
3 1.92104556148385 0.00000000000000 0.00000000000000
4 0.00000000000000 1.92104556148385 0.00000000000000
5 0.00000000000000 0.00000000000000 1.92104556148385
length scales= 7.260500000000 7.260500000000 7.260500000000 bohr
= 3.842091122968 3.842091122968 3.842091122968 angstroms
prteigrs : about to open file t99_MPI4o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.32227 Average Vxc (hartree)= -0.44651
Magnetization (Bohr magneton)= 1.48794116E-02
Total spin up = 2.05074381E+01 Total spin down = 2.04925586E+01
Eigenvalues (hartree) for nkpt= 10 k points, SPIN UP:
kpt# 1, nband= 23, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
-2.07052 -1.12221 -1.12151 -1.12117 -0.93268 -0.39070 -0.34833 -0.34303
-0.27176 -0.26813 -0.25644 0.08960 0.11845 0.13297 0.13324 0.16099
0.17923 0.20339 0.20805 0.21330 0.31393 0.34683 0.34783
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.57114 0.08377 0.08106
kpt# 2, nband= 23, wtk= 0.07407, kpt= -0.1667 -0.1667 0.1667 (reduced coord)
-2.07053 -1.12155 -1.12153 -1.12153 -0.93299 -0.38769 -0.34748 -0.34748
-0.27105 -0.27105 -0.26146 0.10492 0.12631 0.12631 0.15993 0.15993
0.17763 0.21625 0.21625 0.21642 0.32084 0.32514 0.32514
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.42515 0.33391 0.33391
kpt# 3, nband= 23, wtk= 0.11111, kpt= -0.3333 0.5000 0.0000 (reduced coord)
-2.07050 -1.12249 -1.12214 -1.12113 -0.93195 -0.37748 -0.35319 -0.34671
-0.26971 -0.26098 -0.25675 0.07328 0.08099 0.09572 0.13538 0.14148
0.18277 0.18596 0.19245 0.23917 0.34666 0.36081 0.36729
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.08680 0.04791 0.04227
kpt# 4, nband= 23, wtk= 0.11111, kpt= -0.1667 0.5000 0.1667 (reduced coord)
-2.07051 -1.12252 -1.12148 -1.12148 -0.93217 -0.38675 -0.34638 -0.34239
-0.27562 -0.26322 -0.25602 0.07599 0.10788 0.12012 0.12871 0.12887
0.17382 0.20307 0.20833 0.21194 0.32711 0.36176 0.36304
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.29806 0.04732 0.04451
kpt# 5, nband= 23, wtk= 0.22222, kpt= -0.3333 -0.3333 0.1667 (reduced coord)
-2.07050 -1.12215 -1.12214 -1.12146 -0.93197 -0.37632 -0.35161 -0.34294
-0.27474 -0.26630 -0.25824 0.08073 0.09982 0.10215 0.12286 0.13434
0.15127 0.20686 0.21208 0.23451 0.34973 0.35274 0.36040
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.07501 0.06496 0.05044
kpt# 6, nband= 23, wtk= 0.05556, kpt= -0.1667 0.0000 0.0000 (reduced coord)
-2.07054 -1.12157 -1.12122 -1.12122 -0.93355 -0.39115 -0.34684 -0.34510
-0.27365 -0.27365 -0.26688 0.12003 0.13365 0.13365 0.19052 0.19052
0.19655 0.20845 0.23047 0.23047 0.28983 0.31269 0.31269
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.82540 0.59852 0.59852
kpt# 7, nband= 23, wtk= 0.05556, kpt= 0.5000 0.5000 0.1667 (reduced coord)
-2.07049 -1.12244 -1.12244 -1.12143 -0.93151 -0.35603 -0.35345 -0.35345
-0.27368 -0.26405 -0.26405 0.06703 0.07895 0.08489 0.12577 0.12577
0.14444 0.21078 0.21078 0.24938 0.36500 0.36500 0.37556
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 0.99999 0.04311 0.04311 0.03598
kpt# 8, nband= 23, wtk= 0.11111, kpt= -0.3333 0.5000 0.3333 (reduced coord)
-2.07048 -1.12242 -1.12209 -1.12208 -0.93128 -0.35834 -0.34642 -0.33938
-0.28305 -0.27271 -0.27009 0.07113 0.09515 0.09794 0.10104 0.11196
0.11985 0.23011 0.23512 0.24342 0.36669 0.37291 0.37386
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.04170 0.03701 0.03604
kpt# 9, nband= 23, wtk= 0.02778, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-2.07052 -1.12257 -1.12117 -1.12117 -0.93261 -0.39833 -0.34375 -0.33922
-0.27181 -0.27181 -0.24971 0.07753 0.13283 0.13283 0.15614 0.15688
0.15688 0.17320 0.22083 0.22083 0.29332 0.36146 0.36153
occupation numbers for kpt# 9
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.80377 0.04567 0.04536
kpt# 10, nband= 23, wtk= 0.00926, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-2.07047 -1.12238 -1.12238 -1.12238 -0.93083 -0.33771 -0.33771 -0.33771
-0.28665 -0.28665 -0.28665 0.05884 0.08540 0.08540 0.10771 0.10771
0.10771 0.25198 0.25198 0.25198 0.38241 0.38241 0.38241
occupation numbers for kpt# 10
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.99998 0.99998 0.99998 0.03159 0.03159 0.03159
Eigenvalues (hartree) for nkpt= 10 k points, SPIN DOWN:
kpt# 1, nband= 23, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
-2.07052 -1.12221 -1.12151 -1.12117 -0.93268 -0.39070 -0.34833 -0.34303
-0.27176 -0.26813 -0.25644 0.08960 0.11845 0.13297 0.13324 0.16099
0.17923 0.20339 0.20805 0.21330 0.31393 0.34683 0.34783
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.53410 0.08364 0.08150
kpt# 2, nband= 23, wtk= 0.07407, kpt= -0.1667 -0.1667 0.1667 (reduced coord)
-2.07053 -1.12155 -1.12153 -1.12153 -0.93299 -0.38769 -0.34748 -0.34748
-0.27105 -0.27105 -0.26146 0.10492 0.12631 0.12631 0.15993 0.15993
0.17763 0.21625 0.21625 0.21642 0.32084 0.32514 0.32514
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.38686 0.30150 0.30150
kpt# 3, nband= 23, wtk= 0.11111, kpt= -0.3333 0.5000 0.0000 (reduced coord)
-2.07050 -1.12249 -1.12214 -1.12113 -0.93195 -0.37748 -0.35319 -0.34671
-0.26971 -0.26098 -0.25675 0.07328 0.08099 0.09572 0.13538 0.14148
0.18277 0.18596 0.19245 0.23917 0.34666 0.36081 0.36729
occupation numbers for kpt# 3
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.08639 0.05319 0.04870
kpt# 4, nband= 23, wtk= 0.11111, kpt= -0.1667 0.5000 0.1667 (reduced coord)
-2.07051 -1.12252 -1.12148 -1.12148 -0.93217 -0.38675 -0.34638 -0.34239
-0.27562 -0.26322 -0.25602 0.07599 0.10788 0.12012 0.12871 0.12887
0.17382 0.20307 0.20833 0.21194 0.32711 0.36176 0.36304
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.26849 0.05282 0.05014
kpt# 5, nband= 23, wtk= 0.22222, kpt= -0.3333 -0.3333 0.1667 (reduced coord)
-2.07050 -1.12215 -1.12214 -1.12146 -0.93197 -0.37632 -0.35161 -0.34294
-0.27474 -0.26630 -0.25824 0.08073 0.09982 0.10215 0.12286 0.13434
0.15127 0.20686 0.21208 0.23451 0.34973 0.35274 0.36040
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.07653 0.06794 0.05574
kpt# 6, nband= 23, wtk= 0.05556, kpt= -0.1667 0.0000 0.0000 (reduced coord)
-2.07054 -1.12157 -1.12122 -1.12122 -0.93355 -0.39115 -0.34684 -0.34510
-0.27365 -0.27365 -0.26688 0.12003 0.13365 0.13365 0.19052 0.19052
0.19655 0.20845 0.23047 0.23047 0.28983 0.31269 0.31269
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.82216 0.56362 0.56362
kpt# 7, nband= 23, wtk= 0.05556, kpt= 0.5000 0.5000 0.1667 (reduced coord)
-2.07049 -1.12244 -1.12244 -1.12143 -0.93151 -0.35603 -0.35345 -0.35345
-0.27368 -0.26405 -0.26405 0.06703 0.07895 0.08489 0.12577 0.12577
0.14444 0.21078 0.21078 0.24938 0.36500 0.36500 0.37556
occupation numbers for kpt# 7
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 0.99999 0.04910 0.04910 0.04315
kpt# 8, nband= 23, wtk= 0.11111, kpt= -0.3333 0.5000 0.3333 (reduced coord)
-2.07048 -1.12242 -1.12209 -1.12208 -0.93128 -0.35834 -0.34642 -0.33938
-0.28305 -0.27271 -0.27009 0.07113 0.09515 0.09794 0.10104 0.11196
0.11985 0.23011 0.23512 0.24342 0.36669 0.37291 0.37386
occupation numbers for kpt# 8
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.04794 0.04388 0.04292
kpt# 9, nband= 23, wtk= 0.02778, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-2.07052 -1.12257 -1.12117 -1.12117 -0.93261 -0.39833 -0.34375 -0.33922
-0.27181 -0.27181 -0.24971 0.07753 0.13283 0.13283 0.15614 0.15688
0.15688 0.17320 0.22083 0.22083 0.29332 0.36146 0.36153
occupation numbers for kpt# 9
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.79699 0.05098 0.05067
kpt# 10, nband= 23, wtk= 0.00926, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-2.07047 -1.12238 -1.12238 -1.12238 -0.93083 -0.33771 -0.33771 -0.33771
-0.28665 -0.28665 -0.28665 0.05884 0.08540 0.08540 0.10771 0.10771
0.10771 0.25198 0.25198 0.25198 0.38241 0.38241 0.38241
occupation numbers for kpt# 10
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 0.99998 0.99998 0.99998 0.03890 0.03890 0.03890
Total charge density [el/Bohr^3]
) Maximum= 1.5063E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.4890E+00 at reduced coord. 0.0000 0.0000 0.9815
) Minimum= 5.7282E-03 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 5.7282E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1000E+01
Spin up density [el/Bohr^3]
) Maximum= 7.5378E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 7.4512E-01 at reduced coord. 0.0000 0.0000 0.9815
) Minimum= 2.8636E-03 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 2.8636E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 2.0507E+01
Spin down density [el/Bohr^3]
) Maximum= 7.5248E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 7.4384E-01 at reduced coord. 0.0000 0.0000 0.9815
) Minimum= 2.8647E-03 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 2.8647E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 2.0493E+01
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 1.2996E-03 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.2804E-03 at reduced coord. 0.0000 0.0000 0.9815
) Minimum= -8.2326E-06 at reduced coord. 0.2407 0.0000 0.0000
)Next minimum= -8.2326E-06 at reduced coord. 0.7593 0.0000 0.0000
Integrated= 1.4879E-02
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 2.7609E-03 at reduced coord. 0.8333 0.8519 0.8519
)Next maximum= 2.7609E-03 at reduced coord. 0.1667 0.8519 0.8519
) Minimum= -1.9768E-04 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= -1.9768E-04 at reduced coord. 0.5000 0.0000 0.5000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.81603882471400E+01
Hartree energy = 3.21111749303884E+01
XC energy = -2.26131170536023E+01
Ewald energy = -1.14220316979058E+02
PspCore energy = 5.33810470792061E+00
Loc. psp. energy= -1.07786825351383E+02
Spherical terms = 1.70213495352400E+01
>>>>> Internal E= -1.51989241963353E+02
>>>>>>>>> Etotal= -1.51989241963353E+02
"Double-counting" decomposition of free energy:
Band energy = -1.33834439068398E+01
Ewald energy = -1.14220316979058E+02
PspCore energy = 5.33810470792061E+00
Dble-C XC-energy= -2.51324865978041E+01
Spherical terms = -4.59302689167229E+00
>>>>> Internal E= -1.51991169667453E+02
>>>> Etotal (DC)= -1.51991169667453E+02
>Total energy in eV = -4.13583760565523E+03
>Total DC energy in eV = -4.13589006115146E+03
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.16978255E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.16978255E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.16978255E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.3258E+00 GPa]
- sigma(1 1)= 9.32582066E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.32582066E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.32582066E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.2605000000E+00 7.2605000000E+00 7.2605000000E+00 Bohr
amu 5.09415000E+01 8.76200000E+01 1.59994000E+01
dmatpuopt 1
dmftbandf1 0
dmftbandf2 23
dmftbandi1 0
dmftbandi2 21
dmft_iter1 0
dmft_iter2 1
dmft_mxsf1 3.0000000000E-01
dmft_mxsf2 7.0000000000E-01
dmft_nwli1 0
dmft_nwli2 100
dmft_occnd_imag1 1
dmft_occnd_imag2 0
dmft_solv1 5
dmft_solv2 7
dmft_tolfreq1 1.0000000000E-04
dmft_tolfreq2 1.0000000000E-02
ecut 1.60000000E+01 Hartree
etotal1 -1.5200586507E+02
etotal2 -1.5199116967E+02
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
- fftalg 112
getwfk -1
istwfk 0 0 0 0 0 0 0 0 1 1
ixc 7
jdtset 1 2
jpawu1 0.00000000E+00 0.00000000E+00 0.00000000E+00 Hartree
jpawu2 2.78682384E-02 0.00000000E+00 0.00000000E+00 Hartree
kpt -1.66666667E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 1.66666667E-01
-3.33333333E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.66666667E-01
-3.33333333E-01 5.00000000E-01 3.33333333E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt 4
kptrlatt 3 -3 3 -3 3 3 -3 -3 3
kptrlen 3.77266647E+01
lpawu 2 -1 -1
P mkmem 5
natom 5
nband 23
ndtset 2
ngfft 30 30 30
ngfftdg 54 54 54
nkpt 10
nspden 2
nsppol 2
nstep1 30
nstep2 1
nsym 48
ntypat 3
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.788437 0.020262 0.017347
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.555992 0.388375 0.388375
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999998 0.020814 0.002272 0.000817
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.317473 0.001954 0.001596
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999999 0.012914 0.008075 0.002422
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999999 0.994071 0.819369 0.819369
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999990 0.001174 0.001174 0.000222
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999996 0.000898 0.000337 0.000290
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.989747 0.002048 0.002008
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.999985
0.999985 0.999985 0.000075 0.000075 0.000075
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.788437 0.020262 0.017347
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.555992 0.388375 0.388375
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999998 0.020814 0.002272 0.000817
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.317473 0.001954 0.001596
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999999 0.012914 0.008075 0.002422
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999999 0.994071 0.819369 0.819369
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999990 0.001174 0.001174 0.000222
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999996 0.000898 0.000337 0.000290
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.989747 0.002048 0.002008
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.999985
0.999985 0.999985 0.000075 0.000075 0.000075
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.571142 0.083771 0.081064
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.425148 0.333913 0.333913
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999998 0.086799 0.047910 0.042267
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.298062 0.047320 0.044508
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999999 0.075013 0.064962 0.050438
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999999 0.825399 0.598517 0.598517
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999990 0.043115 0.043115 0.035983
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999996 0.041701 0.037005 0.036040
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.803766 0.045674 0.045363
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.999985
0.999985 0.999985 0.031589 0.031589 0.031589
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.534098 0.083637 0.081503
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.386862 0.301501 0.301501
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999998 0.086394 0.053188 0.048702
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.268495 0.052825 0.050140
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999999 0.076527 0.067939 0.055742
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999999 0.822163 0.563617 0.563617
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999990 0.049102 0.049102 0.043153
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999996 0.047937 0.043877 0.042924
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.796986 0.050984 0.050670
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.999985
0.999985 0.999985 0.038898 0.038898 0.038898
occopt 3
optforces1 2
optforces2 0
- paral_atom1 1
- paral_atom2 0
pawecutdg 6.00000000E+01 Hartree
pawprtvol 3
prtvol 4
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
strten1 3.3541702890E-04 3.3541702890E-04 3.3541702890E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 3.1697825489E-04 3.1697825489E-04 3.1697825489E-04
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
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolvrs 1.00000000E-07
tsmear 6.33363084E-03 Hartree
typat 1 2 3 3 3
upawu1 0.00000000E+00 0.00000000E+00 0.00000000E+00 Hartree
upawu2 1.15147886E-01 0.00000000E+00 0.00000000E+00 Hartree
usedmft1 0
usedmft2 1
usepawu1 1
usepawu2 10
useylm 1
wtk 0.22222 0.07407 0.11111 0.11111 0.22222 0.05556
0.05556 0.11111 0.02778 0.00926
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9210455615E+00 1.9210455615E+00 1.9210455615E+00
1.9210455615E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.9210455615E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.9210455615E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.6302500000E+00 3.6302500000E+00 3.6302500000E+00
3.6302500000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.6302500000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.6302500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
znucl 23.00000 38.00000 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] Sharing electronic structure and crystallographic data with ETSF_IO
- D. Caliste, Y. Pouillon, M.J. Verstraete, V. Olevano, X. Gonze,
- Comput. Physics Communications 179, 748 (2008).
- Comment : to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
-
- [2] 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
-
- [3] Plane-wave based electronic strcture calculations for correlated materials.
- using dynamical mean-field theory and projected local orbitals,
- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
- Phys. Rev. B 77, 205112 (2008).
- Comment : to be cited in case the computation of overlap operator for Wannier90 interface within PAW is used,
- i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions
-
- [4] 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.
-
- [5] 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.
-
- [6] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xue, A.Zhou, J.W.Zwanziger.
- Comment : the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/about/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
-
- [7] ABINIT : First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment : the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
-
- [8] A brief introduction to the ABINIT software package.
- Z. Kristallogr. 220, 558-562 (2005).
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
- Comment : the second generic paper describing the ABINIT project. Note that this paper
- should be cited especially if you are using the GW part of ABINIT, as several authors
- of this part are not in the list of authors of the first or third paper.
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
- the licence allows the authors to put it on the Web).
-
- Proc. 0 individual time (sec): cpu= 90.5 wall= 93.9
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 369.1 wall= 375.4
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