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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t20/t20.abi
- output file -> t20.abo
- root for input files -> t20i
- root for output files -> t20o
DATASET 1 : magnetic group, Shubnikov type IV
Fedorov space group R-3 m (#166)
Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 3
mpw = 379 nfft = 8192 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 27648
================================================================================
P This job should need less than 13.564 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.522 Mbytes ; DEN or POT disk file : 0.213 Mbytes.
================================================================================
DATASET 2 : magnetic group, Shubnikov type IV
Fedorov space group R-3 m (#166)
Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 18
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 16
mpw = 382 nfft = 8192 nkpt = 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 27648
================================================================================
P This job should need less than 13.482 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.800 Mbytes ; DEN or POT disk file : 0.213 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
amu 5.86900000E+01 1.59994000E+01
chksymbreak 0
diemix 9.00000000E-01
dmatpawu1 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
dmatpawu2 -10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
dmatpuopt 1
ecut 1.00000000E+01 Hartree
- fftalg 512
getden1 0
getden2 -1
iatsph1 1 2 3 4
iatsph2 1 2 3 4
iscf1 17
iscf2 -2
istwfk2 2 0 0 0 0 3 0 0 0 0
8 0 0 0 0 0
ixc 7
jdtset 1 2
jpawu 3.50000000E-02 0.00000000E+00 Hartree
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 1.00000000E-01 1.00000000E-01
3.00000000E-01 2.00000000E-01 2.00000000E-01
2.00000000E-01 3.00000000E-01 3.00000000E-01
1.00000000E-01 4.00000000E-01 4.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.00000000E-01 6.00000000E-01 6.00000000E-01
4.00000000E-01 7.00000000E-01 7.00000000E-01
6.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 9.00000000E-01 9.00000000E-01
1.00000000E+00 1.00000000E+00 1.00000000E+00
kptopt1 1
kptopt2 -3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen1 1.12005714E+01
kptrlen2 3.00000000E+01
lpawu 2 -1
P mkmem1 3
P mkmem2 16
natom 4
natsph1 4
natsph2 4
nband1 30
nband2 30
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 16 16 32
ngfftdg 24 24 48
nkpt1 3
nkpt2 16
npulayit 5
nspden 2
nstep 40
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
pawecutdg 2.00000000E+01 Hartree
pawfatbnd1 0
pawfatbnd2 2
pawprtdos1 2
pawprtdos2 0
prtdos1 3
prtdos2 0
ratsph 2.30000000E+00 2.30000000E+00 Bohr
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 166
spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tsmear 5.00000000E-03 Hartree
typat 1 1 2 2
upawu 3.00000000E-01 0.00000000E+00 Hartree
usedmatpu1 10
usedmatpu2 0
usepawu 1
useylm 1
wtk1 0.25000 0.50000 0.25000
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
znucl 28.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 3, mband: 30, nsppol: 1, nspinor: 1, nspden: 2, mpw: 379, }
cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 48
ecut(hartree)= 20.000 => boxcut(ratio)= 2.12873
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
- Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
- 28.00000 18.00000 20061204 znucl, zion, pspdat
7 7 2 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.30000000
3 radial meshes are used:
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.11804E-04 BB= 0.35000E-01
- mesh 2: r(i)=step*(i-1), size= 921 , step= 0.25000E-02
- mesh 3: r(i)=AA*exp(BB*(i-2)), size= 391 , AA= 0.11804E-04 BB= 0.35000E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.2.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): Oxygen
- 8.00000 6.00000 20050722 znucl, zion, pspdat
7 11 2 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 1.21105161
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 509 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
5.32753584E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 374.500 374.467
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 40, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -369.20541573566 -3.692E+02 6.393E+00 4.563E+01
ETOT 2 -371.94006627698 -2.735E+00 1.334E-02 6.406E+01
ETOT 3 -372.42188486325 -4.818E-01 6.505E-02 1.951E+01
ETOT 4 -371.49255555142 9.293E-01 1.679E-02 7.418E+00
ETOT 5 -371.25432390918 2.382E-01 2.628E-03 3.537E-01
ETOT 6 -371.27074961486 -1.643E-02 1.862E-04 1.146E-01
ETOT 7 -371.24943891895 2.131E-02 2.993E-05 2.958E-02
ETOT 8 -371.21332400875 3.611E-02 2.326E-05 1.518E-03
ETOT 9 -371.22142765582 -8.104E-03 1.260E-06 5.508E-04
ETOT 10 -371.22098245877 4.452E-04 1.274E-06 4.144E-05
ETOT 11 -371.99685666961 -7.759E-01 8.309E-03 2.225E+00
ETOT 12 -371.99792063956 -1.064E-03 1.620E-06 2.427E+00
ETOT 13 -371.99788688115 3.376E-05 3.577E-07 2.420E+00
ETOT 14 -371.99782010251 6.678E-05 1.754E-08 2.407E+00
ETOT 15 -371.99749720251 3.229E-04 2.731E-07 2.342E+00
ETOT 16 -371.99715079943 3.464E-04 2.749E-07 2.271E+00
ETOT 17 -371.98421585175 1.293E-02 2.349E-03 3.883E-01
ETOT 18 -371.98555480967 -1.339E-03 2.305E-04 1.054E-01
ETOT 19 -371.98549984406 5.497E-05 2.333E-05 4.499E-02
ETOT 20 -371.98536211548 1.377E-04 2.183E-05 4.852E-03
ETOT 21 -371.98535719902 4.916E-06 1.233E-06 1.080E-03
ETOT 22 -371.98535481561 2.383E-06 1.611E-06 2.499E-05
ETOT 23 -371.98535547424 -6.586E-07 2.466E-08 1.293E-05
ETOT 24 -371.98535549627 -2.202E-08 1.692E-09 2.096E-06
ETOT 25 -371.98535550879 -1.252E-08 5.921E-09 6.974E-07
ETOT 26 -371.98535551083 -2.044E-09 1.887E-09 5.240E-08
ETOT 27 -371.98535551534 -4.505E-09 2.489E-10 1.207E-08
ETOT 28 -371.98535551402 1.318E-09 7.116E-11 1.638E-09
ETOT 29 -371.98535551514 -1.121E-09 6.321E-12 1.756E-10
ETOT 30 -371.98535551393 1.210E-09 5.214E-13 3.167E-11
At SCF step 30 nres2 = 3.17E-11 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.23453524E-02 sigma(3 2)= 2.88587907E-05
sigma(2 2)= 1.23453524E-02 sigma(3 1)= 2.88587907E-05
sigma(3 3)= 1.23453524E-02 sigma(2 1)= -2.88587907E-05
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: 1.210E-09, res2: 3.167E-11, residm: 5.214E-13, diffor: null, }
etotal : -3.71985356E+02
entropy : 0.00000000E+00
fermie : 2.41975427E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.23453524E-02, -2.88587907E-05, 2.88587907E-05, ]
- [ -2.88587907E-05, 1.23453524E-02, 2.88587907E-05, ]
- [ 2.88587907E-05, 2.88587907E-05, 1.23453524E-02, ]
pressure_GPa: -3.6321E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ 3.32012165E-32, 3.32012165E-32, -3.32012165E-32, ]
- [ 3.32012165E-32, 3.32012165E-32, -3.32012165E-32, ]
- [ -3.32012165E-32, -3.32012165E-32, 3.32012165E-32, ]
- [ -3.32012165E-32, -3.32012165E-32, 3.32012165E-32, ]
force_length_stats: {min: 5.75061939E-32, max: 5.75061939E-32, mean: 5.75061939E-32, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.30000 9.243162 7.631357 16.874519 1.611805
2 2.30000 7.631357 9.243162 16.874519 -1.611805
3 2.30000 3.545095 3.545095 7.090189 0.000000
4 2.30000 3.545095 3.545095 7.090189 0.000000
---------------------------------------------------------------------
Sum: 23.964709 23.964709 47.929418 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): 0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 22.072582210848548
Compensation charge over fine fft grid = 22.072705249482070
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.89640 -0.96584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00028 0.00000 0.00028 ...
-0.96584 -0.57093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00000 0.00008 ...
0.00000 0.00000 -2.32694 0.00025 -0.00025 -0.52260 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00025 -2.32694 0.00025 0.00006 -0.52260 0.00006 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00025 0.00025 -2.32694 -0.00006 0.00006 -0.52260 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.52260 0.00006 -0.00006 -0.32354 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00006 -0.52260 0.00006 0.00002 -0.32354 0.00002 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00006 0.00006 -0.52260 -0.00002 0.00002 -0.32354 0.00000 0.00000 0.00000 0.00000 ...
-0.00028 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.48002 0.00024 0.00040 0.00024 ...
0.00028 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.48002 0.00020 -0.00024 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00020 -0.53600 0.00020 ...
0.00028 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00024 0.00020 -0.48002 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.85939 -0.95040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00013 0.00000 0.00013 ...
-0.95040 -0.57025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00004 ...
0.00000 0.00000 -2.27720 0.00012 -0.00012 -0.50846 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00012 -2.27720 0.00012 0.00003 -0.50846 0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00012 0.00012 -2.27720 -0.00003 0.00003 -0.50846 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.50846 0.00003 -0.00003 -0.32108 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00003 -0.50846 0.00003 0.00001 -0.32108 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00003 0.00003 -0.50846 -0.00001 0.00001 -0.32108 0.00000 0.00000 0.00000 0.00000 ...
-0.00013 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.46768 0.00028 -0.00078 0.00028 ...
0.00013 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.46768 -0.00039 -0.00028 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 -0.00039 -0.24524 -0.00039 ...
0.00013 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00028 -0.00039 -0.46768 ...
... only 12 components have been written...
Atom # 4 - Spin component 1
0.64415 1.08440 0.00024 -0.00024 0.00024 0.00037 -0.00037 0.00037 -0.00001 0.00001 0.00000 0.00001 ...
1.08440 1.82249 0.00039 -0.00039 0.00039 0.00061 -0.00061 0.00061 -0.00002 0.00002 0.00000 0.00002 ...
0.00024 0.00039 -0.29722 -0.00004 0.00004 -0.33867 -0.00005 0.00005 -0.00011 0.00011 0.00005 0.00000 ...
-0.00024 -0.00039 -0.00004 -0.29722 -0.00004 -0.00005 -0.33867 -0.00005 0.00000 -0.00011 0.00010 -0.00011 ...
0.00024 0.00039 0.00004 -0.00004 -0.29722 0.00005 -0.00005 -0.33867 -0.00011 0.00000 0.00005 0.00011 ...
0.00037 0.00061 -0.33867 -0.00005 0.00005 -0.35233 -0.00007 0.00007 -0.00016 0.00016 0.00007 0.00000 ...
-0.00037 -0.00061 -0.00005 -0.33867 -0.00005 -0.00007 -0.35233 -0.00007 0.00000 -0.00016 0.00015 -0.00016 ...
0.00037 0.00061 0.00005 -0.00005 -0.33867 0.00007 -0.00007 -0.35233 -0.00016 0.00000 0.00007 0.00016 ...
-0.00001 -0.00002 -0.00011 0.00000 -0.00011 -0.00016 0.00000 -0.00016 -0.01690 -0.00000 -0.00000 -0.00000 ...
0.00001 0.00002 0.00011 -0.00011 0.00000 0.00016 -0.00016 0.00000 -0.00000 -0.01690 -0.00000 0.00000 ...
0.00000 0.00000 0.00005 0.00010 0.00005 0.00007 0.00015 0.00007 -0.00000 -0.00000 -0.01693 -0.00000 ...
0.00001 0.00002 0.00000 -0.00011 0.00011 0.00000 -0.00016 0.00016 -0.00000 0.00000 -0.00000 -0.01690 ...
... only 12 components have been written...
Atom # 4 - Spin component 2
0.64415 1.08440 -0.00024 0.00024 -0.00024 -0.00037 0.00037 -0.00037 -0.00001 0.00001 0.00000 0.00001 ...
1.08440 1.82249 -0.00039 0.00039 -0.00039 -0.00061 0.00061 -0.00061 -0.00002 0.00002 0.00000 0.00002 ...
-0.00024 -0.00039 -0.29722 -0.00004 0.00004 -0.33867 -0.00005 0.00005 0.00011 -0.00011 -0.00005 -0.00000 ...
0.00024 0.00039 -0.00004 -0.29722 -0.00004 -0.00005 -0.33867 -0.00005 -0.00000 0.00011 -0.00010 0.00011 ...
-0.00024 -0.00039 0.00004 -0.00004 -0.29722 0.00005 -0.00005 -0.33867 0.00011 -0.00000 -0.00005 -0.00011 ...
-0.00037 -0.00061 -0.33867 -0.00005 0.00005 -0.35233 -0.00007 0.00007 0.00016 -0.00016 -0.00007 -0.00000 ...
0.00037 0.00061 -0.00005 -0.33867 -0.00005 -0.00007 -0.35233 -0.00007 -0.00000 0.00016 -0.00015 0.00016 ...
-0.00037 -0.00061 0.00005 -0.00005 -0.33867 0.00007 -0.00007 -0.35233 0.00016 -0.00000 -0.00007 -0.00016 ...
-0.00001 -0.00002 0.00011 -0.00000 0.00011 0.00016 -0.00000 0.00016 -0.01690 -0.00000 -0.00000 -0.00000 ...
0.00001 0.00002 -0.00011 0.00011 -0.00000 -0.00016 0.00016 -0.00000 -0.00000 -0.01690 -0.00000 0.00000 ...
0.00000 0.00000 -0.00005 -0.00010 -0.00005 -0.00007 -0.00015 -0.00007 -0.00000 -0.00000 -0.01693 -0.00000 ...
0.00001 0.00002 -0.00000 0.00011 -0.00011 -0.00000 0.00016 -0.00016 -0.00000 0.00000 -0.00000 -0.01690 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.03260 -0.07854 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00015 0.00000 -0.00015 ...
-0.07854 0.19172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00033 0.00000 0.00033 ...
0.00000 0.00000 0.93373 -0.00008 0.00008 0.09004 0.00021 -0.00021 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00008 0.93373 -0.00008 0.00021 0.09004 0.00021 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00008 -0.00008 0.93373 -0.00021 0.00021 0.09004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.09004 0.00021 -0.00021 0.12932 -0.00061 0.00061 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00021 0.09004 0.00021 -0.00061 0.12932 -0.00061 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00021 0.00021 0.09004 0.00061 -0.00061 0.12932 0.00000 0.00000 0.00000 0.00000 ...
0.00015 -0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98640 -0.00034 0.00007 -0.00034 ...
-0.00015 0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.98640 0.00004 0.00034 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 1.01207 0.00004 ...
-0.00015 0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00034 0.00004 0.98640 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.03103 -0.07775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00019 0.00000 -0.00019 ...
-0.07775 0.19745 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 0.00044 0.00000 0.00044 ...
0.00000 0.00000 0.92988 -0.00038 0.00038 0.09469 0.00100 -0.00100 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00038 0.92988 -0.00038 0.00100 0.09469 0.00100 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00038 -0.00038 0.92988 -0.00100 0.00100 0.09469 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.09469 0.00100 -0.00100 0.13561 -0.00269 0.00269 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00100 0.09469 0.00100 -0.00269 0.13561 -0.00269 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00100 0.00100 0.09469 0.00269 -0.00269 0.13561 0.00000 0.00000 0.00000 0.00000 ...
0.00019 -0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98223 -0.00030 0.00392 -0.00030 ...
-0.00019 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.98223 0.00196 0.00030 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00392 0.00196 0.14293 0.00196 ...
-0.00019 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00030 0.00196 0.98223 ...
... only 12 components have been written...
Atom # 4 - Spin component 1
1.14133 -0.08265 0.00049 -0.00049 0.00049 -0.00387 0.00387 -0.00387 0.00179 -0.00179 0.00000 -0.00179 ...
-0.08265 0.01369 -0.00954 0.00954 -0.00954 0.00037 -0.00037 0.00037 0.00021 -0.00021 0.00000 -0.00021 ...
0.00049 -0.00954 1.57927 0.00013 -0.00013 -0.38815 -0.00104 0.00104 -0.00811 0.00811 0.01936 0.00011 ...
-0.00049 0.00954 0.00013 1.57927 0.00013 -0.00104 -0.38815 -0.00104 0.00011 -0.00811 0.03872 -0.00811 ...
0.00049 -0.00954 -0.00013 0.00013 1.57927 0.00104 -0.00104 -0.38815 -0.00811 0.00011 0.01936 0.00811 ...
-0.00387 0.00037 -0.38815 -0.00104 0.00104 0.10361 0.00033 -0.00033 0.00233 -0.00233 0.00298 0.00026 ...
0.00387 -0.00037 -0.00104 -0.38815 -0.00104 0.00033 0.10361 0.00033 0.00026 0.00233 0.00596 0.00233 ...
-0.00387 0.00037 0.00104 -0.00104 -0.38815 -0.00033 0.00033 0.10361 0.00233 0.00026 0.00298 -0.00233 ...
0.00179 0.00021 -0.00811 0.00011 -0.00811 0.00233 0.00026 0.00233 0.08779 0.00101 0.00751 0.00101 ...
-0.00179 -0.00021 0.00811 -0.00811 0.00011 -0.00233 0.00233 0.00026 0.00101 0.08779 0.00376 -0.00101 ...
0.00000 0.00000 0.01936 0.03872 0.01936 0.00298 0.00596 0.00298 0.00751 0.00376 0.29422 0.00376 ...
-0.00179 -0.00021 0.00011 -0.00811 0.00811 0.00026 0.00233 -0.00233 0.00101 -0.00101 0.00376 0.08779 ...
... only 12 components have been written...
Atom # 4 - Spin component 2
1.14133 -0.08265 -0.00049 0.00049 -0.00049 0.00387 -0.00387 0.00387 0.00179 -0.00179 0.00000 -0.00179 ...
-0.08265 0.01369 0.00954 -0.00954 0.00954 -0.00037 0.00037 -0.00037 0.00021 -0.00021 0.00000 -0.00021 ...
-0.00049 0.00954 1.57927 0.00013 -0.00013 -0.38815 -0.00104 0.00104 0.00811 -0.00811 -0.01936 -0.00011 ...
0.00049 -0.00954 0.00013 1.57927 0.00013 -0.00104 -0.38815 -0.00104 -0.00011 0.00811 -0.03872 0.00811 ...
-0.00049 0.00954 -0.00013 0.00013 1.57927 0.00104 -0.00104 -0.38815 0.00811 -0.00011 -0.01936 -0.00811 ...
0.00387 -0.00037 -0.38815 -0.00104 0.00104 0.10361 0.00033 -0.00033 -0.00233 0.00233 -0.00298 -0.00026 ...
-0.00387 0.00037 -0.00104 -0.38815 -0.00104 0.00033 0.10361 0.00033 -0.00026 -0.00233 -0.00596 -0.00233 ...
0.00387 -0.00037 0.00104 -0.00104 -0.38815 -0.00033 0.00033 0.10361 -0.00233 -0.00026 -0.00298 0.00233 ...
0.00179 0.00021 0.00811 -0.00011 0.00811 -0.00233 -0.00026 -0.00233 0.08779 0.00101 0.00751 0.00101 ...
-0.00179 -0.00021 -0.00811 0.00811 -0.00011 0.00233 -0.00233 -0.00026 0.00101 0.08779 0.00376 -0.00101 ...
0.00000 0.00000 -0.01936 -0.03872 -0.01936 -0.00298 -0.00596 -0.00298 0.00751 0.00376 0.29422 0.00376 ...
-0.00179 -0.00021 -0.00011 0.00811 -0.00811 -0.00026 -0.00233 0.00233 0.00101 -0.00101 0.00376 0.08779 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.98640 -0.00034 0.00007 -0.00034 0.00000
-0.00034 0.98640 0.00004 0.00034 -0.00006
0.00007 0.00004 1.01207 0.00004 0.00000
-0.00034 0.00034 0.00004 0.98640 0.00006
0.00000 -0.00006 0.00000 0.00006 1.01207
Atom # 1 - L=2 ONLY - Spin component 2
0.98223 -0.00030 0.00392 -0.00030 0.00000
-0.00030 0.98223 0.00196 0.00030 -0.00340
0.00392 0.00196 0.14293 0.00196 0.00000
-0.00030 0.00030 0.00196 0.98223 0.00340
0.00000 -0.00340 0.00000 0.00340 0.14293
Atom # 2 - L=2 ONLY - Spin component 1
0.98223 -0.00030 0.00392 -0.00030 0.00000
-0.00030 0.98223 0.00196 0.00030 -0.00340
0.00392 0.00196 0.14293 0.00196 0.00000
-0.00030 0.00030 0.00196 0.98223 0.00340
0.00000 -0.00340 0.00000 0.00340 0.14293
Atom # 2 - L=2 ONLY - Spin component 2
0.98640 -0.00034 0.00007 -0.00034 0.00000
-0.00034 0.98640 0.00004 0.00034 -0.00006
0.00007 0.00004 1.01207 0.00004 0.00000
-0.00034 0.00034 0.00004 0.98640 0.00006
0.00000 -0.00006 0.00000 0.00006 1.01207
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 4.59948
Atom 1. Occ. for lpawu and for spin 2 = 2.98352
=> On atom 1, local Mag. for lpawu is -1.615953
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.91042 -0.00031 0.00007 -0.00031 0.00000
-0.00031 0.91042 0.00003 0.00031 -0.00006
0.00007 0.00003 0.93411 0.00003 0.00000
-0.00031 0.00031 0.00003 0.91042 0.00006
0.00000 -0.00006 0.00000 0.00006 0.93411
Occupation matrix for spin 2
0.90656 -0.00027 0.00362 -0.00027 0.00000
-0.00027 0.90656 0.00181 0.00027 -0.00313
0.00362 0.00181 0.13192 0.00181 0.00000
-0.00027 0.00027 0.00181 0.90656 0.00313
0.00000 -0.00313 0.00000 0.00313 0.13192
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
Atom 2. Occ. for lpawu and for spin 1 = 2.98352
Atom 2. Occ. for lpawu and for spin 2 = 4.59948
=> On atom 2, local Mag. for lpawu is 1.615953
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.90656 -0.00027 0.00362 -0.00027 0.00000
-0.00027 0.90656 0.00181 0.00027 -0.00313
0.00362 0.00181 0.13192 0.00181 0.00000
-0.00027 0.00027 0.00181 0.90656 0.00313
0.00000 -0.00313 0.00000 0.00313 0.13192
Occupation matrix for spin 2
0.91042 -0.00031 0.00007 -0.00031 0.00000
-0.00031 0.91042 0.00003 0.00031 -0.00006
0.00007 0.00003 0.93411 0.00003 0.00000
-0.00031 0.00031 0.00003 0.91042 0.00006
0.00000 -0.00006 0.00000 0.00006 0.93411
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.780E-14; max= 52.143E-14
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 4.2940E-31; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.000000000000
2 0.000000000000 0.000000000000 -0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 3.3201217E-32 3.3201217E-32 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.7072751E-30 1.7072751E-30 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
prteigrs : about to open file t20o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.24198 Average Vxc (hartree)= -0.52402
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 30, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-3.55262 -3.48498 -2.17286 -2.17093 -2.16801 -2.10754 -2.10530 -2.10291
-0.47499 -0.43811 -0.07244 -0.06586 -0.04250 -0.01673 0.00689 0.00761
0.01500 0.03660 0.06873 0.08094 0.10736 0.11082 0.14690 0.15960
0.29230 0.30685 0.40850 0.56613 0.58399 0.67434
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.49849671196491E+01
hartree : 5.52775494185675E+01
xc : -3.21036414057255E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
local_psp : -1.51037512318197E+02
spherical_terms : -7.24316128195951E+01
internal : -3.71985354148558E+02
'-kT*entropy' : -2.26578564238843E-17
total_energy : -3.71985354148558E+02
total_energy_eV : -1.01222362620345E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.05702043764186E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
xc_dc : -4.52336752708772E+01
spherical_terms : -6.95063717233783E+01
internal : -3.71985355513930E+02
'-kT*entropy' : -2.26578564238843E-17
total_energy_dc : -3.71985355513930E+02
total_energy_dc_eV : -1.01222362991881E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.23453524E-02 sigma(3 2)= 2.88587907E-05
sigma(2 2)= 1.23453524E-02 sigma(3 1)= 2.88587907E-05
sigma(3 3)= 1.23453524E-02 sigma(2 1)= -2.88587907E-05
-Cartesian components of stress tensor (GPa) [Pressure= -3.6321E+02 GPa]
- sigma(1 1)= 3.63212748E+02 sigma(3 2)= 8.49054794E-01
- sigma(2 2)= 3.63212748E+02 sigma(3 1)= 8.49054794E-01
- sigma(3 3)= 3.63212748E+02 sigma(2 1)= -8.49054794E-01
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 4, nkpt: 16, mband: 30, nsppol: 1, nspinor: 1, nspden: 2, mpw: 382, }
cutoff_energies: {ecut: 10.0, pawecutdg: 20.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 48
ecut(hartree)= 20.000 => boxcut(ratio)= 2.12873
--------------------------------------------------------------------------------
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
prteigrs : about to open file t20o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
3.77E-13 5.35E-13 2.91E-13 5.05E-13 7.23E-13 9.07E-13 2.10E-13 7.04E-13
1.23E-13 1.60E-13 8.11E-14 1.26E-13 6.27E-13 2.47E-13 5.29E-13 1.20E-13
2.51E-13 1.48E-13 6.07E-14 4.25E-13 5.41E-13 8.85E-13 5.08E-13 1.45E-13
9.52E-14 4.19E-13 7.01E-13 2.30E-13 2.56E-08 9.41E-08
-3.5518E+00 -3.4842E+00 -2.1696E+00 -2.1672E+00 -2.1672E+00 -2.1039E+00
-2.1021E+00 -2.1021E+00 -4.9795E-01 -4.4024E-01 -8.1416E-02 -6.6717E-02
-6.6717E-02 8.0728E-03 8.0728E-03 1.7299E-02 3.1992E-02 3.1992E-02
8.7297E-02 1.3796E-01 1.3796E-01 1.4934E-01 1.4934E-01 1.4963E-01
2.9267E-01 3.1533E-01 3.1533E-01 4.6461E-01 6.1148E-01 8.1412E-01
Non-SCF case, kpt 2 ( 0.10000 0.00000 0.00000), residuals and eigenvalues=
3.00E-13 8.47E-13 6.70E-13 3.77E-13 6.54E-13 4.31E-13 4.91E-13 2.66E-13
7.85E-13 1.35E-13 1.82E-13 6.09E-13 4.43E-13 2.58E-13 4.85E-13 1.62E-13
9.45E-14 1.28E-13 1.76E-13 1.29E-13 1.37E-13 7.85E-14 2.95E-13 6.08E-13
2.66E-13 2.70E-13 8.44E-13 2.51E-13 1.38E-08 5.32E-05
-3.5520E+00 -3.4844E+00 -2.1699E+00 -2.1687E+00 -2.1676E+00 -2.1044E+00
-2.1035E+00 -2.1025E+00 -4.9344E-01 -4.4036E-01 -7.3597E-02 -6.6617E-02
-6.4558E-02 4.1306E-03 6.3749E-03 1.5998E-02 2.7292E-02 3.0899E-02
8.4331E-02 1.2015E-01 1.2265E-01 1.2326E-01 1.6098E-01 1.6286E-01
3.0856E-01 3.0963E-01 3.2143E-01 4.8520E-01 6.0589E-01 7.7427E-01
Non-SCF case, kpt 3 ( 0.20000 0.00000 0.00000), residuals and eigenvalues=
1.73E-13 2.45E-13 2.27E-13 4.61E-13 9.95E-13 5.48E-13 6.19E-13 2.91E-13
3.50E-13 3.35E-13 2.05E-13 2.03E-13 6.83E-13 5.00E-13 2.66E-13 3.56E-13
4.75E-13 5.33E-13 1.01E-13 4.96E-14 3.17E-13 1.34E-13 2.87E-13 2.63E-13
4.36E-13 4.26E-13 2.14E-13 5.40E-13 1.39E-09 4.67E-06
-3.5525E+00 -3.4848E+00 -2.1717E+00 -2.1709E+00 -2.1679E+00 -2.1062E+00
-2.1054E+00 -2.1028E+00 -4.8094E-01 -4.4107E-01 -6.7895E-02 -6.7290E-02
-5.4152E-02 -1.3024E-02 7.6114E-03 1.3795E-02 1.9306E-02 3.4336E-02
7.5448E-02 9.4191E-02 1.0004E-01 1.0908E-01 1.6399E-01 1.7192E-01
3.0183E-01 3.0394E-01 3.7564E-01 5.1650E-01 6.0211E-01 7.1697E-01
Non-SCF case, kpt 4 ( 0.30000 0.00000 0.00000), residuals and eigenvalues=
7.65E-13 7.39E-13 2.45E-13 6.35E-13 3.87E-13 2.41E-13 4.56E-13 6.02E-13
1.17E-13 1.46E-13 9.25E-14 3.93E-13 6.07E-14 1.96E-13 6.09E-13 8.16E-14
1.07E-13 1.03E-13 9.58E-14 4.66E-13 1.86E-13 2.74E-13 5.85E-13 3.28E-13
1.20E-13 4.78E-13 6.38E-13 9.65E-13 6.18E-08 5.17E-06
-3.5531E+00 -3.4855E+00 -2.1746E+00 -2.1725E+00 -2.1695E+00 -2.1090E+00
-2.1067E+00 -2.1043E+00 -4.6371E-01 -4.4127E-01 -6.9109E-02 -6.3913E-02
-4.2748E-02 -3.0516E-02 2.1068E-03 7.2974E-03 1.7783E-02 3.5204E-02
5.9176E-02 7.8458E-02 8.9192E-02 9.9493E-02 1.5816E-01 1.6291E-01
3.0454E-01 3.0863E-01 4.2255E-01 5.0804E-01 6.2849E-01 6.5943E-01
Non-SCF case, kpt 5 ( 0.40000 0.00000 0.00000), residuals and eigenvalues=
4.69E-13 9.43E-13 2.69E-13 6.77E-13 5.54E-13 3.38E-13 7.06E-13 2.94E-13
9.19E-13 7.41E-14 3.42E-13 2.37E-13 1.65E-13 7.96E-13 5.86E-13 1.05E-13
9.87E-14 3.90E-13 1.65E-13 3.94E-13 3.60E-13 7.20E-13 6.64E-13 1.30E-13
2.94E-13 5.94E-13 7.67E-13 7.28E-13 3.24E-08 7.45E-07
-3.5534E+00 -3.4858E+00 -2.1756E+00 -2.1728E+00 -2.1710E+00 -2.1103E+00
-2.1071E+00 -2.1058E+00 -4.4774E-01 -4.4121E-01 -7.3306E-02 -7.2231E-02
-6.0585E-02 -1.3436E-02 -2.0959E-03 1.0213E-02 2.1421E-02 3.7905E-02
3.9254E-02 8.1564E-02 8.9920E-02 9.6987E-02 1.4526E-01 1.5015E-01
3.1214E-01 3.1934E-01 4.5056E-01 4.7575E-01 6.1706E-01 6.4166E-01
Non-SCF case, kpt 6 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
3.64E-13 2.58E-13 4.18E-13 2.82E-13 3.14E-13 9.63E-13 9.79E-13 4.20E-13
3.33E-13 2.54E-13 7.65E-13 6.38E-14 4.88E-13 1.30E-13 7.34E-14 1.85E-13
3.63E-13 1.53E-13 6.63E-13 2.40E-13 3.28E-13 6.72E-14 1.37E-13 1.19E-13
4.98E-13 1.57E-13 3.94E-13 1.37E-13 5.19E-08 3.13E-06
-3.5527E+00 -3.4851E+00 -2.1721E+00 -2.1715E+00 -2.1702E+00 -2.1069E+00
-2.1057E+00 -2.1049E+00 -4.4103E-01 -4.4023E-01 -8.1303E-02 -6.8670E-02
-5.3652E-02 -8.6407E-03 5.8425E-04 1.3896E-02 2.1034E-02 3.6059E-02
4.1039E-02 8.7867E-02 9.8212E-02 9.8386E-02 1.3820E-01 1.4887E-01
3.1846E-01 3.2647E-01 4.6101E-01 4.6462E-01 6.1143E-01 6.4463E-01
Non-SCF case, kpt 7 ( 0.40000 0.10000 0.10000), residuals and eigenvalues=
5.55E-13 2.39E-13 1.78E-13 4.54E-13 2.19E-13 1.49E-13 3.47E-13 3.11E-13
7.95E-13 5.91E-14 1.58E-13 1.69E-13 2.82E-13 1.85E-13 1.48E-13 1.50E-13
2.11E-13 1.58E-13 7.92E-13 6.07E-13 4.08E-13 3.44E-13 3.63E-13 3.58E-13
4.90E-13 3.10E-13 4.83E-13 5.00E-13 9.33E-09 1.89E-09
-3.5534E+00 -3.4857E+00 -2.1750E+00 -2.1730E+00 -2.1708E+00 -2.1097E+00
-2.1072E+00 -2.1055E+00 -4.5350E-01 -4.4024E-01 -7.2689E-02 -6.2622E-02
-5.2276E-02 -1.9820E-02 -9.7767E-03 8.1985E-03 2.0583E-02 3.0431E-02
5.6723E-02 7.7783E-02 8.8244E-02 9.9179E-02 1.4289E-01 1.5460E-01
3.0027E-01 3.1441E-01 4.5345E-01 5.0396E-01 6.3380E-01 6.3941E-01
Non-SCF case, kpt 8 ( 0.30000 0.20000 0.20000), residuals and eigenvalues=
1.95E-13 4.12E-13 1.90E-13 2.59E-13 4.40E-13 7.24E-13 7.12E-13 8.94E-13
6.80E-14 3.63E-13 5.01E-13 7.53E-13 7.35E-13 4.92E-13 9.22E-13 7.03E-14
7.87E-13 1.66E-13 7.21E-14 2.75E-13 6.84E-13 9.97E-13 3.67E-13 1.64E-13
3.98E-13 3.22E-13 4.82E-13 8.50E-13 6.44E-12 2.17E-08
-3.5531E+00 -3.4854E+00 -2.1743E+00 -2.1714E+00 -2.1700E+00 -2.1089E+00
-2.1058E+00 -2.1048E+00 -4.7184E-01 -4.3883E-01 -7.6799E-02 -6.6575E-02
-3.7780E-02 -1.6658E-02 -4.9412E-03 6.5697E-03 1.5289E-02 3.3153E-02
6.7193E-02 7.9906E-02 9.9189E-02 1.1990E-01 1.4210E-01 1.5233E-01
2.8988E-01 3.0600E-01 4.1969E-01 5.5765E-01 5.9800E-01 6.7007E-01
Non-SCF case, kpt 9 ( 0.20000 0.30000 0.30000), residuals and eigenvalues=
3.00E-13 1.81E-13 4.53E-13 9.99E-13 9.77E-13 3.43E-13 4.65E-13 8.50E-13
7.49E-14 8.04E-14 1.39E-13 1.18E-13 2.79E-13 1.01E-13 1.16E-13 1.19E-13
1.21E-13 4.38E-13 7.79E-13 8.42E-14 6.19E-13 9.38E-14 1.57E-13 4.28E-13
1.72E-13 6.85E-13 3.01E-13 5.75E-13 5.53E-13 8.03E-08
-3.5529E+00 -3.4853E+00 -2.1728E+00 -2.1715E+00 -2.1699E+00 -2.1075E+00
-2.1059E+00 -2.1046E+00 -4.7297E-01 -4.3749E-01 -7.1897E-02 -6.5936E-02
-4.2536E-02 -1.6749E-02 -3.5676E-03 6.5315E-03 1.7459E-02 3.4753E-02
7.0307E-02 7.8941E-02 9.2492E-02 1.1999E-01 1.4536E-01 1.5630E-01
2.9478E-01 3.0638E-01 4.1133E-01 5.7432E-01 5.7505E-01 6.7860E-01
Non-SCF case, kpt 10 ( 0.10000 0.40000 0.40000), residuals and eigenvalues=
6.83E-13 2.39E-13 9.79E-13 2.80E-13 2.19E-13 2.13E-13 8.43E-13 8.07E-13
1.23E-13 4.94E-13 5.75E-13 1.66E-13 3.38E-13 3.66E-13 4.46E-13 1.38E-13
2.73E-13 7.51E-13 7.90E-14 3.30E-13 6.76E-13 3.99E-13 6.48E-13 6.62E-13
5.57E-13 2.11E-13 9.22E-13 8.33E-13 3.07E-09 1.03E-06
-3.5532E+00 -3.4856E+00 -2.1741E+00 -2.1723E+00 -2.1709E+00 -2.1088E+00
-2.1066E+00 -2.1057E+00 -4.5704E-01 -4.3653E-01 -7.2502E-02 -6.4302E-02
-3.4471E-02 -2.0322E-02 -1.1585E-02 -1.9547E-03 1.8842E-02 3.5024E-02
6.4819E-02 7.8734E-02 8.4638E-02 1.0157E-01 1.3482E-01 1.4936E-01
2.9374E-01 3.0951E-01 4.6347E-01 5.5675E-01 6.2140E-01 6.4297E-01
Non-SCF case, kpt 11 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
9.83E-13 4.21E-13 4.74E-13 2.07E-13 3.35E-13 8.34E-13 5.41E-13 3.89E-13
1.42E-13 4.21E-14 8.92E-13 4.23E-13 1.37E-13 4.73E-13 6.20E-13 7.41E-14
5.07E-13 1.39E-13 1.64E-13 2.26E-13 1.68E-13 9.19E-13 7.11E-13 1.78E-13
1.87E-13 7.20E-14 3.59E-13 5.67E-13 4.74E-09 2.21E-09
-3.5531E+00 -3.4854E+00 -2.1741E+00 -2.1724E+00 -2.1700E+00 -2.1089E+00
-2.1068E+00 -2.1048E+00 -4.4312E-01 -4.3896E-01 -6.7142E-02 -6.4509E-02
-4.4434E-02 -3.7373E-02 2.4154E-03 9.3813E-03 1.3232E-02 3.1861E-02
6.5904E-02 7.3199E-02 8.9781E-02 9.8829E-02 1.2742E-01 1.5220E-01
3.0198E-01 3.0503E-01 5.1417E-01 5.2243E-01 6.1072E-01 6.1348E-01
Non-SCF case, kpt 12 ( 0.20000 0.60000 0.60000), residuals and eigenvalues=
1.76E-13 3.83E-13 8.80E-13 1.76E-13 1.81E-13 4.77E-13 9.17E-13 8.03E-13
9.71E-13 7.55E-14 2.54E-13 2.72E-13 6.61E-13 6.12E-14 5.04E-13 5.30E-14
1.69E-13 4.34E-13 3.26E-13 5.26E-13 2.96E-13 1.22E-13 2.73E-13 7.44E-13
3.29E-13 2.72E-13 8.35E-13 6.33E-13 5.69E-12 5.41E-08
-3.5531E+00 -3.4855E+00 -2.1730E+00 -2.1723E+00 -2.1719E+00 -2.1077E+00
-2.1067E+00 -2.1067E+00 -4.3984E-01 -4.3751E-01 -7.2686E-02 -6.2906E-02
-3.7668E-02 -1.9155E-02 -1.6621E-02 -7.5946E-03 2.5743E-02 3.1935E-02
6.7995E-02 7.2892E-02 9.2579E-02 9.9205E-02 1.2060E-01 1.2896E-01
2.9579E-01 3.1110E-01 5.4175E-01 5.5793E-01 5.9821E-01 6.3200E-01
Non-SCF case, kpt 13 ( 0.40000 0.70000 0.70000), residuals and eigenvalues=
2.23E-13 5.55E-13 2.49E-13 1.21E-13 2.28E-13 1.74E-13 2.08E-13 3.61E-13
3.33E-13 6.39E-13 5.77E-13 3.47E-13 5.57E-14 4.96E-14 5.42E-14 1.37E-13
8.35E-14 5.41E-14 1.50E-13 5.55E-13 4.80E-13 1.06E-13 1.86E-13 2.36E-13
2.32E-13 2.39E-13 4.02E-13 5.44E-13 5.27E-10 4.13E-08
-3.5531E+00 -3.4854E+00 -2.1734E+00 -2.1719E+00 -2.1713E+00 -2.1078E+00
-2.1065E+00 -2.1061E+00 -4.3866E-01 -4.3668E-01 -6.8480E-02 -6.1939E-02
-4.1113E-02 -2.8161E-02 -1.5407E-02 1.4361E-03 2.3881E-02 3.4564E-02
6.9694E-02 7.4816E-02 8.1985E-02 9.1137E-02 1.2718E-01 1.3536E-01
3.0150E-01 3.0841E-01 5.5113E-01 5.5810E-01 5.9672E-01 6.1294E-01
Non-SCF case, kpt 14 ( 0.60000 0.80000 0.80000), residuals and eigenvalues=
4.25E-13 4.47E-13 2.75E-13 3.34E-13 1.90E-13 5.07E-13 2.84E-13 2.25E-13
4.09E-14 2.74E-13 5.03E-13 5.69E-14 9.27E-14 2.06E-13 3.71E-14 9.06E-13
1.33E-13 3.53E-13 2.87E-13 2.46E-13 1.28E-13 2.74E-13 2.35E-13 1.79E-13
4.05E-13 1.56E-13 3.29E-13 7.47E-13 2.32E-08 7.00E-05
-3.5531E+00 -3.4854E+00 -2.1736E+00 -2.1718E+00 -2.1708E+00 -2.1083E+00
-2.1061E+00 -2.1056E+00 -4.5700E-01 -4.3852E-01 -7.3295E-02 -6.4294E-02
-2.7779E-02 -2.3113E-02 -1.8944E-02 4.0102E-03 2.1872E-02 3.1976E-02
6.7851E-02 7.2601E-02 9.7535E-02 1.0017E-01 1.3484E-01 1.4824E-01
2.9274E-01 3.1011E-01 4.6345E-01 5.4239E-01 6.3180E-01 6.6447E-01
Non-SCF case, kpt 15 ( 0.80000 0.90000 0.90000), residuals and eigenvalues=
2.23E-13 2.47E-13 4.43E-13 9.12E-13 9.52E-13 6.96E-13 2.65E-13 2.26E-13
7.87E-14 2.89E-13 8.54E-13 5.08E-13 2.61E-13 5.46E-14 9.35E-13 1.03E-13
9.33E-14 1.98E-13 3.44E-13 6.58E-13 1.57E-13 1.00E-13 3.27E-13 2.88E-13
7.38E-13 1.61E-13 8.39E-13 5.38E-13 1.15E-10 3.75E-07
-3.5526E+00 -3.4849E+00 -2.1712E+00 -2.1699E+00 -2.1696E+00 -2.1055E+00
-2.1046E+00 -2.1044E+00 -4.8536E-01 -4.4024E-01 -7.2582E-02 -6.7197E-02
-5.8580E-02 -1.8943E-03 2.0903E-03 1.4967E-02 2.0451E-02 3.0921E-02
7.9484E-02 9.1220E-02 1.0768E-01 1.2964E-01 1.5127E-01 1.6247E-01
2.9637E-01 3.0559E-01 3.6470E-01 5.1588E-01 5.9836E-01 7.2450E-01
Non-SCF case, kpt 16 ( 1.00000 1.00000 1.00000), residuals and eigenvalues=
4.16E-13 5.74E-13 5.11E-13 6.47E-13 3.87E-13 5.27E-13 8.37E-13 6.67E-13
2.41E-13 5.22E-13 4.21E-13 1.64E-13 1.23E-13 1.03E-13 9.41E-14 2.93E-13
5.51E-13 7.05E-13 9.05E-14 2.98E-13 4.09E-13 7.58E-13 4.38E-13 8.40E-14
4.98E-13 7.45E-13 8.94E-13 1.62E-13 9.40E-09 3.36E-06
-3.5518E+00 -3.4842E+00 -2.1696E+00 -2.1672E+00 -2.1672E+00 -2.1039E+00
-2.1021E+00 -2.1021E+00 -4.9795E-01 -4.4024E-01 -8.1416E-02 -6.6717E-02
-6.6717E-02 8.0728E-03 8.0728E-03 1.7299E-02 3.1992E-02 3.1992E-02
8.7297E-02 1.3796E-01 1.3796E-01 1.4934E-01 1.4934E-01 1.4963E-01
2.9267E-01 3.1533E-01 3.1533E-01 4.6461E-01 6.1148E-01 8.1412E-01
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.990E-13, diffor: 0.000E+00, }
etotal : -3.71985356E+02
entropy : 0.00000000E+00
fermie : 2.41975427E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
***** Print of fatbands activated ******
Number of atom: natsph = 4
atoms are = 1 2 3 4
(fatbands are in eV and are given for each value of L and M)
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.30000 9.243162 7.631357 16.874519 1.611805
2 2.30000 7.631357 9.243162 16.874519 -1.611805
3 2.30000 3.545095 3.545095 7.090189 0.000000
4 2.30000 3.545095 3.545095 7.090189 0.000000
---------------------------------------------------------------------
Sum: 23.964709 23.964709 47.929418 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): 0.000000
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = 22.072583892060536
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.89640 -0.96584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00028 0.00000 0.00028 ...
-0.96584 -0.57093 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00000 0.00008 ...
0.00000 0.00000 -2.32694 0.00025 -0.00025 -0.52260 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00025 -2.32694 0.00025 0.00006 -0.52260 0.00006 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00025 0.00025 -2.32694 -0.00006 0.00006 -0.52260 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.52260 0.00006 -0.00006 -0.32354 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00006 -0.52260 0.00006 0.00002 -0.32354 0.00002 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00006 0.00006 -0.52260 -0.00002 0.00002 -0.32354 0.00000 0.00000 0.00000 0.00000 ...
-0.00028 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.48002 0.00024 0.00040 0.00024 ...
0.00028 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.48002 0.00020 -0.00024 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00020 -0.53600 0.00020 ...
0.00028 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00024 0.00020 -0.48002 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.85939 -0.95040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00013 0.00000 0.00013 ...
-0.95040 -0.57025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00004 ...
0.00000 0.00000 -2.27720 0.00012 -0.00012 -0.50846 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00012 -2.27720 0.00012 0.00003 -0.50846 0.00003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00012 0.00012 -2.27720 -0.00003 0.00003 -0.50846 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.50846 0.00003 -0.00003 -0.32108 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00003 -0.50846 0.00003 0.00001 -0.32108 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00003 0.00003 -0.50846 -0.00001 0.00001 -0.32108 0.00000 0.00000 0.00000 0.00000 ...
-0.00013 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.46768 0.00028 -0.00078 0.00028 ...
0.00013 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.46768 -0.00039 -0.00028 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 -0.00039 -0.24524 -0.00039 ...
0.00013 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00028 -0.00039 -0.46768 ...
... only 12 components have been written...
Atom # 4 - Spin component 1
0.64415 1.08440 0.00024 -0.00024 0.00024 0.00037 -0.00037 0.00037 -0.00001 0.00001 0.00000 0.00001 ...
1.08440 1.82249 0.00039 -0.00039 0.00039 0.00061 -0.00061 0.00061 -0.00002 0.00002 0.00000 0.00002 ...
0.00024 0.00039 -0.29722 -0.00004 0.00004 -0.33867 -0.00005 0.00005 -0.00011 0.00011 0.00005 0.00000 ...
-0.00024 -0.00039 -0.00004 -0.29722 -0.00004 -0.00005 -0.33867 -0.00005 0.00000 -0.00011 0.00010 -0.00011 ...
0.00024 0.00039 0.00004 -0.00004 -0.29722 0.00005 -0.00005 -0.33867 -0.00011 0.00000 0.00005 0.00011 ...
0.00037 0.00061 -0.33867 -0.00005 0.00005 -0.35233 -0.00007 0.00007 -0.00016 0.00016 0.00007 0.00000 ...
-0.00037 -0.00061 -0.00005 -0.33867 -0.00005 -0.00007 -0.35233 -0.00007 0.00000 -0.00016 0.00015 -0.00016 ...
0.00037 0.00061 0.00005 -0.00005 -0.33867 0.00007 -0.00007 -0.35233 -0.00016 0.00000 0.00007 0.00016 ...
-0.00001 -0.00002 -0.00011 0.00000 -0.00011 -0.00016 0.00000 -0.00016 -0.01690 -0.00000 -0.00000 -0.00000 ...
0.00001 0.00002 0.00011 -0.00011 0.00000 0.00016 -0.00016 0.00000 -0.00000 -0.01690 -0.00000 0.00000 ...
0.00000 0.00000 0.00005 0.00010 0.00005 0.00007 0.00015 0.00007 -0.00000 -0.00000 -0.01693 -0.00000 ...
0.00001 0.00002 0.00000 -0.00011 0.00011 0.00000 -0.00016 0.00016 -0.00000 0.00000 -0.00000 -0.01690 ...
... only 12 components have been written...
Atom # 4 - Spin component 2
0.64415 1.08440 -0.00024 0.00024 -0.00024 -0.00037 0.00037 -0.00037 -0.00001 0.00001 0.00000 0.00001 ...
1.08440 1.82249 -0.00039 0.00039 -0.00039 -0.00061 0.00061 -0.00061 -0.00002 0.00002 0.00000 0.00002 ...
-0.00024 -0.00039 -0.29722 -0.00004 0.00004 -0.33867 -0.00005 0.00005 0.00011 -0.00011 -0.00005 -0.00000 ...
0.00024 0.00039 -0.00004 -0.29722 -0.00004 -0.00005 -0.33867 -0.00005 -0.00000 0.00011 -0.00010 0.00011 ...
-0.00024 -0.00039 0.00004 -0.00004 -0.29722 0.00005 -0.00005 -0.33867 0.00011 -0.00000 -0.00005 -0.00011 ...
-0.00037 -0.00061 -0.33867 -0.00005 0.00005 -0.35233 -0.00007 0.00007 0.00016 -0.00016 -0.00007 -0.00000 ...
0.00037 0.00061 -0.00005 -0.33867 -0.00005 -0.00007 -0.35233 -0.00007 -0.00000 0.00016 -0.00015 0.00016 ...
-0.00037 -0.00061 0.00005 -0.00005 -0.33867 0.00007 -0.00007 -0.35233 0.00016 -0.00000 -0.00007 -0.00016 ...
-0.00001 -0.00002 0.00011 -0.00000 0.00011 0.00016 -0.00000 0.00016 -0.01690 -0.00000 -0.00000 -0.00000 ...
0.00001 0.00002 -0.00011 0.00011 -0.00000 -0.00016 0.00016 -0.00000 -0.00000 -0.01690 -0.00000 0.00000 ...
0.00000 0.00000 -0.00005 -0.00010 -0.00005 -0.00007 -0.00015 -0.00007 -0.00000 -0.00000 -0.01693 -0.00000 ...
0.00001 0.00002 -0.00000 0.00011 -0.00011 -0.00000 0.00016 -0.00016 -0.00000 0.00000 -0.00000 -0.01690 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.03260 -0.07854 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00015 0.00000 -0.00015 ...
-0.07854 0.19172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00033 0.00000 0.00033 ...
0.00000 0.00000 0.93373 -0.00008 0.00008 0.09004 0.00021 -0.00021 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00008 0.93373 -0.00008 0.00021 0.09004 0.00021 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00008 -0.00008 0.93373 -0.00021 0.00021 0.09004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.09004 0.00021 -0.00021 0.12932 -0.00061 0.00061 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00021 0.09004 0.00021 -0.00061 0.12932 -0.00061 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00021 0.00021 0.09004 0.00061 -0.00061 0.12932 0.00000 0.00000 0.00000 0.00000 ...
0.00015 -0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98640 -0.00034 0.00007 -0.00034 ...
-0.00015 0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.98640 0.00004 0.00034 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 1.01207 0.00004 ...
-0.00015 0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00034 0.00004 0.98640 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.03103 -0.07775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00019 0.00000 -0.00019 ...
-0.07775 0.19745 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 0.00044 0.00000 0.00044 ...
0.00000 0.00000 0.92988 -0.00038 0.00038 0.09469 0.00100 -0.00100 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00038 0.92988 -0.00038 0.00100 0.09469 0.00100 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00038 -0.00038 0.92988 -0.00100 0.00100 0.09469 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.09469 0.00100 -0.00100 0.13561 -0.00269 0.00269 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00100 0.09469 0.00100 -0.00269 0.13561 -0.00269 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00100 0.00100 0.09469 0.00269 -0.00269 0.13561 0.00000 0.00000 0.00000 0.00000 ...
0.00019 -0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98223 -0.00030 0.00392 -0.00030 ...
-0.00019 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.98223 0.00196 0.00030 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00392 0.00196 0.14293 0.00196 ...
-0.00019 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00030 0.00196 0.98223 ...
... only 12 components have been written...
Atom # 4 - Spin component 1
1.14133 -0.08265 0.00049 -0.00049 0.00049 -0.00387 0.00387 -0.00387 0.00179 -0.00179 0.00000 -0.00179 ...
-0.08265 0.01369 -0.00954 0.00954 -0.00954 0.00037 -0.00037 0.00037 0.00021 -0.00021 0.00000 -0.00021 ...
0.00049 -0.00954 1.57927 0.00013 -0.00013 -0.38815 -0.00104 0.00104 -0.00811 0.00811 0.01936 0.00011 ...
-0.00049 0.00954 0.00013 1.57927 0.00013 -0.00104 -0.38815 -0.00104 0.00011 -0.00811 0.03872 -0.00811 ...
0.00049 -0.00954 -0.00013 0.00013 1.57927 0.00104 -0.00104 -0.38815 -0.00811 0.00011 0.01936 0.00811 ...
-0.00387 0.00037 -0.38815 -0.00104 0.00104 0.10361 0.00033 -0.00033 0.00233 -0.00233 0.00298 0.00026 ...
0.00387 -0.00037 -0.00104 -0.38815 -0.00104 0.00033 0.10361 0.00033 0.00026 0.00233 0.00596 0.00233 ...
-0.00387 0.00037 0.00104 -0.00104 -0.38815 -0.00033 0.00033 0.10361 0.00233 0.00026 0.00298 -0.00233 ...
0.00179 0.00021 -0.00811 0.00011 -0.00811 0.00233 0.00026 0.00233 0.08779 0.00101 0.00751 0.00101 ...
-0.00179 -0.00021 0.00811 -0.00811 0.00011 -0.00233 0.00233 0.00026 0.00101 0.08779 0.00376 -0.00101 ...
0.00000 0.00000 0.01936 0.03872 0.01936 0.00298 0.00596 0.00298 0.00751 0.00376 0.29422 0.00376 ...
-0.00179 -0.00021 0.00011 -0.00811 0.00811 0.00026 0.00233 -0.00233 0.00101 -0.00101 0.00376 0.08779 ...
... only 12 components have been written...
Atom # 4 - Spin component 2
1.14133 -0.08265 -0.00049 0.00049 -0.00049 0.00387 -0.00387 0.00387 0.00179 -0.00179 0.00000 -0.00179 ...
-0.08265 0.01369 0.00954 -0.00954 0.00954 -0.00037 0.00037 -0.00037 0.00021 -0.00021 0.00000 -0.00021 ...
-0.00049 0.00954 1.57927 0.00013 -0.00013 -0.38815 -0.00104 0.00104 0.00811 -0.00811 -0.01936 -0.00011 ...
0.00049 -0.00954 0.00013 1.57927 0.00013 -0.00104 -0.38815 -0.00104 -0.00011 0.00811 -0.03872 0.00811 ...
-0.00049 0.00954 -0.00013 0.00013 1.57927 0.00104 -0.00104 -0.38815 0.00811 -0.00011 -0.01936 -0.00811 ...
0.00387 -0.00037 -0.38815 -0.00104 0.00104 0.10361 0.00033 -0.00033 -0.00233 0.00233 -0.00298 -0.00026 ...
-0.00387 0.00037 -0.00104 -0.38815 -0.00104 0.00033 0.10361 0.00033 -0.00026 -0.00233 -0.00596 -0.00233 ...
0.00387 -0.00037 0.00104 -0.00104 -0.38815 -0.00033 0.00033 0.10361 -0.00233 -0.00026 -0.00298 0.00233 ...
0.00179 0.00021 0.00811 -0.00011 0.00811 -0.00233 -0.00026 -0.00233 0.08779 0.00101 0.00751 0.00101 ...
-0.00179 -0.00021 -0.00811 0.00811 -0.00011 0.00233 -0.00233 -0.00026 0.00101 0.08779 0.00376 -0.00101 ...
0.00000 0.00000 -0.01936 -0.03872 -0.01936 -0.00298 -0.00596 -0.00298 0.00751 0.00376 0.29422 0.00376 ...
-0.00179 -0.00021 -0.00011 0.00811 -0.00811 -0.00026 -0.00233 0.00233 0.00101 -0.00101 0.00376 0.08779 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.98640 -0.00034 0.00007 -0.00034 0.00000
-0.00034 0.98640 0.00004 0.00034 -0.00006
0.00007 0.00004 1.01207 0.00004 0.00000
-0.00034 0.00034 0.00004 0.98640 0.00006
0.00000 -0.00006 0.00000 0.00006 1.01207
Atom # 1 - L=2 ONLY - Spin component 2
0.98223 -0.00030 0.00392 -0.00030 0.00000
-0.00030 0.98223 0.00196 0.00030 -0.00340
0.00392 0.00196 0.14293 0.00196 0.00000
-0.00030 0.00030 0.00196 0.98223 0.00340
0.00000 -0.00340 0.00000 0.00340 0.14293
Atom # 2 - L=2 ONLY - Spin component 1
0.98223 -0.00030 0.00392 -0.00030 0.00000
-0.00030 0.98223 0.00196 0.00030 -0.00340
0.00392 0.00196 0.14293 0.00196 0.00000
-0.00030 0.00030 0.00196 0.98223 0.00340
0.00000 -0.00340 0.00000 0.00340 0.14293
Atom # 2 - L=2 ONLY - Spin component 2
0.98640 -0.00034 0.00007 -0.00034 0.00000
-0.00034 0.98640 0.00004 0.00034 -0.00006
0.00007 0.00004 1.01207 0.00004 0.00000
-0.00034 0.00034 0.00004 0.98640 0.00006
0.00000 -0.00006 0.00000 0.00006 1.01207
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 4.59948
Atom 1. Occ. for lpawu and for spin 2 = 2.98352
=> On atom 1, local Mag. for lpawu is -1.615953
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.91042 -0.00031 0.00007 -0.00031 0.00000
-0.00031 0.91042 0.00003 0.00031 -0.00006
0.00007 0.00003 0.93411 0.00003 0.00000
-0.00031 0.00031 0.00003 0.91042 0.00006
0.00000 -0.00006 0.00000 0.00006 0.93411
Occupation matrix for spin 2
0.90656 -0.00027 0.00362 -0.00027 0.00000
-0.00027 0.90656 0.00181 0.00027 -0.00313
0.00362 0.00181 0.13192 0.00181 0.00000
-0.00027 0.00027 0.00181 0.90656 0.00313
0.00000 -0.00313 0.00000 0.00313 0.13192
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
Atom 2. Occ. for lpawu and for spin 1 = 2.98352
Atom 2. Occ. for lpawu and for spin 2 = 4.59948
=> On atom 2, local Mag. for lpawu is 1.615953
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.90656 -0.00027 0.00362 -0.00027 0.00000
-0.00027 0.90656 0.00181 0.00027 -0.00313
0.00362 0.00181 0.13192 0.00181 0.00000
-0.00027 0.00027 0.00181 0.90656 0.00313
0.00000 -0.00313 0.00000 0.00313 0.13192
Occupation matrix for spin 2
0.91042 -0.00031 0.00007 -0.00031 0.00000
-0.00031 0.91042 0.00003 0.00031 -0.00006
0.00007 0.00003 0.93411 0.00003 0.00000
-0.00031 0.00031 0.00003 0.91042 0.00006
0.00000 -0.00006 0.00000 0.00006 0.93411
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.443E-14; max= 99.899E-14
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
prteigrs : about to open file t20o_DS2_EIG
Eigenvalues (hartree) for nkpt= 16 k points:
kpt# 1, nband= 30, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.55179 -3.48417 -2.16957 -2.16725 -2.16725 -2.10393 -2.10214 -2.10214
-0.49795 -0.44024 -0.08142 -0.06672 -0.06672 0.00807 0.00807 0.01730
0.03199 0.03199 0.08730 0.13796 0.13796 0.14934 0.14934 0.14963
0.29267 0.31533 0.31533 0.46461 0.61148 0.81412
kpt# 2, nband= 30, wtk= 1.00000, kpt= 0.1000 0.0000 0.0000 (reduced coord)
-3.55203 -3.48441 -2.16992 -2.16867 -2.16758 -2.10437 -2.10346 -2.10247
-0.49344 -0.44036 -0.07360 -0.06662 -0.06456 0.00413 0.00637 0.01600
0.02729 0.03090 0.08433 0.12015 0.12265 0.12326 0.16098 0.16286
0.30856 0.30963 0.32143 0.48520 0.60589 0.77427
kpt# 3, nband= 30, wtk= 1.00000, kpt= 0.2000 0.0000 0.0000 (reduced coord)
-3.55249 -3.48485 -2.17171 -2.17094 -2.16790 -2.10618 -2.10536 -2.10278
-0.48094 -0.44107 -0.06789 -0.06729 -0.05415 -0.01302 0.00761 0.01379
0.01931 0.03434 0.07545 0.09419 0.10004 0.10908 0.16399 0.17192
0.30183 0.30394 0.37564 0.51650 0.60211 0.71697
kpt# 4, nband= 30, wtk= 1.00000, kpt= 0.3000 0.0000 0.0000 (reduced coord)
-3.55314 -3.48549 -2.17461 -2.17252 -2.16952 -2.10905 -2.10669 -2.10434
-0.46371 -0.44127 -0.06911 -0.06391 -0.04275 -0.03052 0.00211 0.00730
0.01778 0.03520 0.05918 0.07846 0.08919 0.09949 0.15816 0.16291
0.30454 0.30863 0.42255 0.50804 0.62849 0.65943
kpt# 5, nband= 30, wtk= 1.00000, kpt= 0.4000 0.0000 0.0000 (reduced coord)
-3.55343 -3.48577 -2.17560 -2.17281 -2.17098 -2.11026 -2.10708 -2.10576
-0.44774 -0.44121 -0.07331 -0.07223 -0.06059 -0.01344 -0.00210 0.01021
0.02142 0.03790 0.03925 0.08156 0.08992 0.09699 0.14526 0.15015
0.31214 0.31934 0.45056 0.47575 0.61706 0.64166
kpt# 6, nband= 30, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-3.55272 -3.48507 -2.17213 -2.17147 -2.17021 -2.10692 -2.10571 -2.10492
-0.44103 -0.44023 -0.08130 -0.06867 -0.05365 -0.00864 0.00058 0.01390
0.02103 0.03606 0.04104 0.08787 0.09821 0.09839 0.13820 0.14887
0.31846 0.32647 0.46101 0.46462 0.61143 0.64463
kpt# 7, nband= 30, wtk= 1.00000, kpt= 0.4000 0.1000 0.1000 (reduced coord)
-3.55335 -3.48570 -2.17503 -2.17301 -2.17077 -2.10969 -2.10723 -2.10550
-0.45350 -0.44024 -0.07269 -0.06262 -0.05228 -0.01982 -0.00978 0.00820
0.02058 0.03043 0.05672 0.07778 0.08824 0.09918 0.14289 0.15460
0.30027 0.31441 0.45345 0.50396 0.63380 0.63941
kpt# 8, nband= 30, wtk= 1.00000, kpt= 0.3000 0.2000 0.2000 (reduced coord)
-3.55310 -3.48545 -2.17432 -2.17140 -2.17003 -2.10894 -2.10583 -2.10483
-0.47184 -0.43883 -0.07680 -0.06658 -0.03778 -0.01666 -0.00494 0.00657
0.01529 0.03315 0.06719 0.07991 0.09919 0.11990 0.14210 0.15233
0.28988 0.30600 0.41969 0.55765 0.59800 0.67007
kpt# 9, nband= 30, wtk= 1.00000, kpt= 0.2000 0.3000 0.3000 (reduced coord)
-3.55291 -3.48527 -2.17282 -2.17154 -2.16988 -2.10755 -2.10586 -2.10465
-0.47297 -0.43749 -0.07190 -0.06594 -0.04254 -0.01675 -0.00357 0.00653
0.01746 0.03475 0.07031 0.07894 0.09249 0.11999 0.14536 0.15630
0.29478 0.30638 0.41133 0.57432 0.57505 0.67860
kpt# 10, nband= 30, wtk= 1.00000, kpt= 0.1000 0.4000 0.4000 (reduced coord)
-3.55320 -3.48556 -2.17411 -2.17232 -2.17093 -2.10883 -2.10658 -2.10567
-0.45704 -0.43653 -0.07250 -0.06430 -0.03447 -0.02032 -0.01159 -0.00195
0.01884 0.03502 0.06482 0.07873 0.08464 0.10157 0.13482 0.14936
0.29374 0.30951 0.46347 0.55675 0.62140 0.64297
kpt# 11, nband= 30, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-3.55306 -3.48542 -2.17411 -2.17239 -2.16998 -2.10889 -2.10679 -2.10482
-0.44312 -0.43896 -0.06714 -0.06451 -0.04443 -0.03737 0.00242 0.00938
0.01323 0.03186 0.06590 0.07320 0.08978 0.09883 0.12742 0.15220
0.30198 0.30503 0.51417 0.52243 0.61072 0.61348
kpt# 12, nband= 30, wtk= 1.00000, kpt= 0.2000 0.6000 0.6000 (reduced coord)
-3.55314 -3.48550 -2.17303 -2.17234 -2.17190 -2.10772 -2.10675 -2.10665
-0.43984 -0.43751 -0.07269 -0.06291 -0.03767 -0.01915 -0.01662 -0.00759
0.02574 0.03194 0.06799 0.07289 0.09258 0.09921 0.12060 0.12896
0.29579 0.31110 0.54175 0.55793 0.59821 0.63200
kpt# 13, nband= 30, wtk= 1.00000, kpt= 0.4000 0.7000 0.7000 (reduced coord)
-3.55305 -3.48541 -2.17336 -2.17194 -2.17134 -2.10781 -2.10646 -2.10608
-0.43866 -0.43668 -0.06848 -0.06194 -0.04111 -0.02816 -0.01541 0.00144
0.02388 0.03456 0.06969 0.07482 0.08198 0.09114 0.12718 0.13536
0.30150 0.30841 0.55113 0.55810 0.59672 0.61294
kpt# 14, nband= 30, wtk= 1.00000, kpt= 0.6000 0.8000 0.8000 (reduced coord)
-3.55306 -3.48542 -2.17359 -2.17178 -2.17085 -2.10830 -2.10607 -2.10562
-0.45700 -0.43852 -0.07329 -0.06429 -0.02778 -0.02311 -0.01894 0.00401
0.02187 0.03198 0.06785 0.07260 0.09754 0.10017 0.13484 0.14824
0.29274 0.31011 0.46345 0.54239 0.63180 0.66447
kpt# 15, nband= 30, wtk= 1.00000, kpt= 0.8000 0.9000 0.9000 (reduced coord)
-3.55257 -3.48493 -2.17125 -2.16988 -2.16964 -2.10555 -2.10464 -2.10442
-0.48536 -0.44024 -0.07258 -0.06720 -0.05858 -0.00189 0.00209 0.01497
0.02045 0.03092 0.07948 0.09122 0.10768 0.12964 0.15127 0.16247
0.29637 0.30559 0.36470 0.51588 0.59836 0.72450
kpt# 16, nband= 30, wtk= 1.00000, kpt= 1.0000 1.0000 1.0000 (reduced coord)
-3.55179 -3.48417 -2.16957 -2.16725 -2.16725 -2.10393 -2.10214 -2.10214
-0.49795 -0.44024 -0.08142 -0.06672 -0.06672 0.00807 0.00807 0.01730
0.03199 0.03199 0.08730 0.13796 0.13796 0.14934 0.14934 0.14963
0.29267 0.31533 0.31533 0.46461 0.61148 0.81412
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
amu 5.86900000E+01 1.59994000E+01
chksymbreak 0
diemix 9.00000000E-01
dmatpawu1 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
dmatpawu2 -10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
-10.00000 -10.00000 -10.00000 -10.00000 -10.00000
dmatpuopt 1
ecut 1.00000000E+01 Hartree
etotal1 -3.7198535551E+02
fcart1 3.3201216550E-32 3.3201216550E-32 -3.3201216550E-32
3.3201216550E-32 3.3201216550E-32 -3.3201216550E-32
-3.3201216550E-32 -3.3201216550E-32 3.3201216550E-32
-3.3201216550E-32 -3.3201216550E-32 3.3201216550E-32
- fftalg 512
getden1 0
getden2 -1
iatsph1 1 2 3 4
iatsph2 1 2 3 4
iscf1 17
iscf2 -2
istwfk2 2 0 0 0 0 3 0 0 0 0
8 0 0 0 0 0
ixc 7
jdtset 1 2
jpawu 3.50000000E-02 0.00000000E+00 Hartree
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 1.00000000E-01 1.00000000E-01
3.00000000E-01 2.00000000E-01 2.00000000E-01
2.00000000E-01 3.00000000E-01 3.00000000E-01
1.00000000E-01 4.00000000E-01 4.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.00000000E-01 6.00000000E-01 6.00000000E-01
4.00000000E-01 7.00000000E-01 7.00000000E-01
6.00000000E-01 8.00000000E-01 8.00000000E-01
8.00000000E-01 9.00000000E-01 9.00000000E-01
1.00000000E+00 1.00000000E+00 1.00000000E+00
kptopt1 1
kptopt2 -3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen1 1.12005714E+01
kptrlen2 3.00000000E+01
lpawu 2 -1
P mkmem1 3
P mkmem2 16
natom 4
natsph1 4
natsph2 4
nband1 30
nband2 30
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 16 16 32
ngfftdg 24 24 48
nkpt1 3
nkpt2 16
npulayit 5
nspden 2
nstep 40
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
pawecutdg 2.00000000E+01 Hartree
pawfatbnd1 0
pawfatbnd2 2
pawprtdos1 2
pawprtdos2 0
prtdos1 3
prtdos2 0
ratsph 2.30000000E+00 2.30000000E+00 Bohr
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 166
spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten1 1.2345352449E-02 1.2345352449E-02 1.2345352449E-02
2.8858790729E-05 2.8858790729E-05 -2.8858790729E-05
symafm 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
tsmear 5.00000000E-03 Hartree
typat 1 1 2 2
upawu 3.00000000E-01 0.00000000E+00 Hartree
usedmatpu1 10
usedmatpu2 0
usepawu 1
useylm 1
wtk1 0.25000 0.50000 0.25000
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
znucl 28.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
-
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 8.2 wall= 8.2
================================================================================
Calculation completed.
.Delivered 5 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.2 wall= 8.2
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