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.Version 9.3.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu10.2 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 : Thu 24 Dec 2020.
- ( at 21h27 )
- input file -> /home/buildbot/ABINIT/scope_gnu_10.2_paral/gingras.ol_beauty/tests/TestBot_MPI24/tutoparal_tdmft_2_MPI24/tdmft_2.abi
- output file -> tdmft_2_MPI24.abo
- root for input files -> tdmft_2_MPI24i
- root for output files -> tdmft_2_MPI24o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT/scope_gnu_10.2_paral/gingras.ol_beauty/tests/Pspdir/Psdj_paw_pw_std/V.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT/scope_gnu_10.2_paral/gingras.ol_beauty/tests/Pspdir/Psdj_paw_pw_std/Sr.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT/scope_gnu_10.2_paral/gingras.ol_beauty/tests/Pspdir/Psdj_paw_pw_std/O.xml
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 = 18
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 3
occopt = 3 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 1
mpw = 770 nfft = 13824 nkpt = 10
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 13.353 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.527 Mbytes ; DEN or POT disk file : 0.208 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 = 18
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 3
occopt = 3 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 1
mpw = 770 nfft = 13824 nkpt = 10
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 13.850 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.527 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
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 100000
dmft_nwlo1 0
dmft_nwlo2 100
dmft_rslf1 0
dmft_rslf2 1
ecut 1.20000000E+01 Hartree
- fftalg 312
getwfk -1
istwfk 0 0 0 0 0 0 0 0 1 1
ixc -1012
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
kptrlatt 3 -3 3 -3 3 3 -3 -3 3
kptrlen 3.77266647E+01
lpawu 2 -1 -1
P mkmem 1
natom 5
nband 30
ndtset 2
ngfft 24 24 24
ngfftdg 30 30 30
nkpt 10
nline1 5
nline2 10
nnsclo1 5
nnsclo2 10
nstep1 30
nstep2 10
nsym 48
ntypat 3
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 1.000000 0.000000 0.000000 0.000000
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 1.000000 0.000000 0.000000 0.000000
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 1.000000 0.000000 0.000000 0.000000
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 1.000000 0.000000 0.000000 0.000000
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 1.000000 0.000000 0.000000 0.000000
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 1.000000 0.000000 0.000000 0.000000
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 1.000000 0.000000 0.000000 0.000000
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 1.000000 0.000000 0.000000 0.000000
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 1.000000 0.000000 0.000000 0.000000
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 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
optforces1 2
optforces2 0
- paral_atom1 1
- paral_atom2 0
pawecutdg 2.00000000E+01 Hartree
pawprtvol 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 3.80017850E-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 ==================================================================
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 5, nkpt: 10, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 770, }
cutoff_energies: {ecut: 12.0, pawecutdg: 20.0, }
electrons: {nelect: 4.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.80017850E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
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= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.11977
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05246
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/gingras.ol_beauty/tests/Pspdir/Psdj_paw_pw_std/V.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/gingras.ol_beauty/tests/Pspdir/Psdj_paw_pw_std/V.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/gingras.ol_beauty/tests/Pspdir/Psdj_paw_pw_std/V.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.20000000
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 910 , AA= 0.60796E-03 BB= 0.13983E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 2.02290427
mmax= 910
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 744 to avoid numerical noise.
Compensation charge density is not 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/ABINIT/scope_gnu_10.2_paral/gingras.ol_beauty/tests/Pspdir/Psdj_paw_pw_std/Sr.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/gingras.ol_beauty/tests/Pspdir/Psdj_paw_pw_std/Sr.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/gingras.ol_beauty/tests/Pspdir/Psdj_paw_pw_std/Sr.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.20669967
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , 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
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1337 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/gingras.ol_beauty/tests/Pspdir/Psdj_paw_pw_std/O.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/gingras.ol_beauty/tests/Pspdir/Psdj_paw_pw_std/O.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/gingras.ol_beauty/tests/Pspdir/Psdj_paw_pw_std/O.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41465230
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.20231231
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1762 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.42644211E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 30 bands with npw= 758 for ikpt= 1 by node 0
P newkpt: treating 30 bands with npw= 748 for ikpt= 2 by node 1
P newkpt: treating 30 bands with npw= 770 for ikpt= 3 by node 2
P newkpt: treating 30 bands with npw= 768 for ikpt= 4 by node 3
P newkpt: treating 30 bands with npw= 756 for ikpt= 5 by node 4
P newkpt: treating 30 bands with npw= 759 for ikpt= 6 by node 5
P newkpt: treating 30 bands with npw= 760 for ikpt= 7 by node 6
P newkpt: treating 30 bands with npw= 748 for ikpt= 8 by node 7
P newkpt: treating 30 bands with npw= 756 for ikpt= 9 by node 8
P newkpt: treating 30 bands with npw= 720 for ikpt= 10 by node 9
_setup2: Arith. and geom. avg. npw (full set) are 757.907 757.867
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 30, nline: 5, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -152.11994001464 -1.521E+02 3.996E-03 1.869E+01
ETOT 2 -152.31137317431 -1.914E-01 7.682E-04 1.324E+02
ETOT 3 -151.97066642164 3.407E-01 4.582E-05 4.119E+00
ETOT 4 -151.94034106861 3.033E-02 2.192E-05 1.169E+00
ETOT 5 -151.92995209480 1.039E-02 1.547E-06 1.215E-01
ETOT 6 -151.92921084810 7.412E-04 2.930E-08 3.579E-03
ETOT 7 -151.92917777933 3.307E-05 1.207E-09 8.729E-04
ETOT 8 -151.92917051959 7.260E-06 1.226E-11 1.654E-04
ETOT 9 -151.92916923105 1.289E-06 7.335E-13 5.567E-07
ETOT 10 -151.92916922862 2.427E-09 1.030E-15 1.786E-07
ETOT 11 -151.92916922726 1.361E-09 3.049E-18 2.191E-11
At SCF step 11 nres2 = 2.19E-11 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.08253976E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.08253976E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.08253976E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.2605000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.2605000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.2605000, ]
lattice_lengths: [ 7.26050, 7.26050, 7.26050, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8273624E+02
convergence: {deltae: 1.361E-09, res2: 2.191E-11, residm: 3.049E-18, diffor: null, }
etotal : -1.51929169E+02
entropy : 0.00000000E+00
fermie : 2.90759705E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.08253976E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.08253976E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.08253976E-03, ]
pressure_GPa: -6.1270E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, V]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Sr]
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, O]
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, O]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.20000 11.27951233
2 2.20670 7.30853831
3 1.41465 4.59063598
4 1.41465 4.59063598
5 1.41465 4.59063598
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 5.993801763970132
Compensation charge over fine fft grid = 5.994532400440776
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.52892 0.07214 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.07214 0.02108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.07609 0.00000 0.00000 0.26189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.07609 0.00000 0.00000 0.26189 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.07609 0.00000 0.00000 0.26189 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26189 0.00000 0.00000 0.16968 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26189 0.00000 0.00000 0.16968 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.26189 0.00000 0.00000 0.16968 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07773 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07773 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07782 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07773 ...
... only 12 components have been written...
Atom # 5
0.59749 -1.75315 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.75315 5.20892 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.30093 0.00000 0.00000 0.87319 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30230 0.00000 0.00000 0.88012 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30093 0.00000 0.00000 0.87319
0.00000 0.00000 0.87319 0.00000 0.00000 0.11903 0.00000 0.00000
0.00000 0.00000 0.00000 0.88012 0.00000 0.00000 0.08550 0.00000
0.00000 0.00000 0.00000 0.00000 0.87319 0.00000 0.00000 0.11903
Augmentation waves occupancies Rhoij:
Atom # 1
1.99236 -0.06368 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.06368 1.04077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99530 0.00000 0.00000 -0.03459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99530 0.00000 0.00000 -0.03459 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99530 0.00000 0.00000 -0.03459 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.03459 0.00000 0.00000 0.18242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.03459 0.00000 0.00000 0.18242 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.03459 0.00000 0.00000 0.18242 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.71063 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.71063 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81918 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.71063 ...
... only 12 components have been written...
Atom # 5
1.97744 0.02401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02401 0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.94100 0.00000 0.00000 0.05949 0.00000 0.00000
0.00000 0.00000 0.00000 1.96937 0.00000 0.00000 0.06991 0.00000
0.00000 0.00000 0.00000 0.00000 1.94100 0.00000 0.00000 0.05949
0.00000 0.00000 0.05949 0.00000 0.00000 0.00191 0.00000 0.00000
0.00000 0.00000 0.00000 0.06991 0.00000 0.00000 0.00264 0.00000
0.00000 0.00000 0.00000 0.00000 0.05949 0.00000 0.00000 0.00191
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY
0.71063 0.00000 0.00000 0.00000 0.00000 0.05969 0.00000 0.00000 0.00000 0.00000
0.00000 0.71063 0.00000 0.00000 0.00000 0.00000 0.05969 0.00000 0.00000 0.00000
0.00000 0.00000 0.81918 0.00000 0.00000 0.00000 0.00000 0.16547 0.00000 0.00000
0.00000 0.00000 0.00000 0.71063 0.00000 0.00000 0.00000 0.00000 0.05969 0.00000
0.00000 0.00000 0.00000 0.00000 0.81918 0.00000 0.00000 0.00000 0.00000 0.16547
0.05969 0.00000 0.00000 0.00000 0.00000 0.01038 0.00000 0.00000 0.00000 0.00000
0.00000 0.05969 0.00000 0.00000 0.00000 0.00000 0.01038 0.00000 0.00000 0.00000
0.00000 0.00000 0.16547 0.00000 0.00000 0.00000 0.00000 0.03827 0.00000 0.00000
0.00000 0.00000 0.00000 0.05969 0.00000 0.00000 0.00000 0.00000 0.01038 0.00000
0.00000 0.00000 0.00000 0.00000 0.16547 0.00000 0.00000 0.00000 0.00000 0.03827
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
== Occupation matrix for correlated orbitals:
Up component only...
0.22107 0.00000 0.00000 0.00000 0.00000
0.00000 0.22107 0.00000 0.00000 0.00000
0.00000 0.00000 0.20716 0.00000 0.00000
0.00000 0.00000 0.00000 0.22107 0.00000
0.00000 0.00000 0.00000 0.00000 0.20716
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.403E-21; max= 30.493E-19
-0.1667 -0.3333 0.0000 1 1.50336E-18 kpt; spin; max resid(k); each band:
2.08E-25 5.97E-25 2.87E-26 7.95E-26 1.41E-28 6.76E-27 4.63E-25 1.84E-25
2.16E-29 7.15E-28 4.00E-26 3.92E-24 3.04E-25 1.13E-25 2.33E-25 1.91E-26
1.17E-25 1.30E-25 9.35E-25 2.15E-24 6.79E-26 1.50E-25 8.80E-24 2.25E-24
1.46E-20 1.58E-19 3.13E-19 1.50E-18 6.45E-26 1.13E-21
-0.1667 -0.1667 0.1667 1 2.62115E-20 kpt; spin; max resid(k); each band:
1.16E-25 4.77E-26 2.94E-25 2.94E-25 2.97E-29 8.88E-27 5.60E-28 5.57E-28
8.83E-29 8.51E-29 1.36E-28 2.75E-25 6.99E-25 6.99E-25 2.07E-25 2.07E-25
4.79E-26 1.31E-30 1.01E-25 1.02E-25 1.49E-25 2.93E-25 2.93E-25 5.65E-26
5.65E-26 6.65E-27 2.00E-26 1.88E-20 1.75E-20 2.62E-20
-0.3333 0.5000 0.0000 1 9.18278E-20 kpt; spin; max resid(k); each band:
2.87E-25 7.75E-26 3.79E-26 2.36E-26 6.81E-28 3.34E-27 1.06E-26 6.66E-28
2.03E-30 2.38E-29 6.53E-28 4.96E-24 5.15E-26 2.82E-25 8.73E-29 7.99E-28
1.94E-26 1.50E-27 1.17E-25 2.64E-26 2.41E-26 3.84E-27 5.06E-25 4.18E-26
5.72E-21 5.16E-21 9.18E-20 1.87E-20 1.82E-23 5.65E-26
-0.1667 0.5000 0.1667 1 1.05146E-18 kpt; spin; max resid(k); each band:
9.82E-27 6.91E-26 7.70E-25 2.54E-26 3.96E-29 3.75E-27 9.43E-27 1.37E-28
1.13E-30 1.00E-28 9.75E-27 1.44E-24 6.58E-26 6.28E-24 4.81E-27 3.50E-29
2.15E-25 1.20E-26 5.93E-28 2.34E-26 2.25E-25 5.27E-25 6.70E-26 2.10E-27
1.08E-22 2.88E-27 8.97E-23 1.05E-18 9.66E-28 4.27E-21
-0.3333 -0.3333 0.1667 1 3.28494E-19 kpt; spin; max resid(k); each band:
3.77E-26 9.41E-26 4.23E-25 1.88E-25 7.90E-29 9.55E-27 1.41E-27 2.39E-27
1.43E-28 3.09E-27 2.84E-26 4.44E-24 1.06E-25 1.43E-25 1.34E-25 6.54E-26
2.92E-25 2.10E-25 2.11E-26 1.12E-26 4.22E-24 3.75E-24 2.70E-24 8.53E-24
6.66E-24 2.74E-20 2.89E-19 1.67E-23 3.28E-19 6.80E-22
-0.1667 0.0000 0.0000 1 7.22643E-23 kpt; spin; max resid(k); each band:
1.55E-26 1.87E-26 3.76E-25 3.38E-24 5.11E-28 3.44E-27 7.94E-27 3.97E-28
2.13E-28 2.54E-28 6.82E-28 1.10E-25 1.53E-27 6.92E-28 1.15E-25 2.31E-26
8.55E-31 1.47E-27 2.39E-24 3.24E-25 1.18E-27 1.43E-24 3.92E-24 1.62E-27
3.02E-27 7.90E-28 1.40E-29 1.38E-24 8.12E-27 7.23E-23
0.5000 0.5000 0.1667 1 2.84344E-20 kpt; spin; max resid(k); each band:
3.71E-27 1.35E-25 1.36E-25 1.95E-26 1.47E-29 4.91E-29 5.51E-29 5.56E-29
2.45E-29 2.84E-30 2.38E-30 4.05E-27 2.06E-25 5.67E-29 8.30E-26 8.29E-26
1.07E-25 1.76E-26 1.76E-26 8.57E-31 8.39E-28 8.49E-28 8.31E-25 1.63E-25
3.12E-26 4.09E-27 2.84E-20 4.77E-22 4.77E-22 6.43E-30
-0.3333 0.5000 0.3333 1 3.04934E-18 kpt; spin; max resid(k); each band:
7.89E-27 3.59E-26 4.40E-25 1.24E-26 7.46E-28 5.15E-27 2.62E-26 6.21E-28
1.24E-30 1.87E-28 7.65E-28 1.31E-25 1.90E-25 1.39E-24 6.16E-30 4.09E-28
5.35E-25 6.71E-28 2.80E-26 1.26E-27 6.36E-25 5.35E-25 8.33E-25 1.42E-25
7.00E-23 6.19E-23 6.17E-20 1.07E-26 1.48E-23 3.05E-18
0.5000 0.0000 0.0000 1 1.35697E-22 kpt; spin; max resid(k); each band:
1.45E-26 2.20E-27 6.50E-28 4.72E-28 1.12E-28 2.77E-28 4.00E-29 9.52E-29
2.21E-30 2.98E-30 2.03E-29 2.02E-25 4.38E-30 7.45E-30 1.98E-28 1.91E-28
7.74E-28 2.73E-30 9.93E-29 9.82E-29 6.46E-28 3.85E-26 3.85E-26 1.51E-27
1.36E-22 1.35E-30 6.19E-27 1.89E-30 5.60E-27 5.32E-27
0.5000 0.5000 0.5000 1 3.69411E-21 kpt; spin; max resid(k); each band:
4.04E-28 8.12E-28 8.54E-28 8.22E-28 2.69E-30 1.15E-29 1.27E-29 1.22E-29
1.54E-30 1.65E-30 2.06E-30 1.98E-29 7.44E-29 7.57E-29 2.18E-27 2.20E-27
2.20E-27 8.03E-31 4.56E-31 8.20E-31 2.57E-29 2.62E-29 2.96E-29 1.18E-28
2.10E-28 2.11E-28 7.99E-29 1.45E-28 3.69E-21 9.25E-24
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 tdmft_2_MPI24o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.29076 Average Vxc (hartree)= -0.43942
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 30, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
-2.10176 -1.15347 -1.15272 -1.15236 -0.96479 -0.42870 -0.38720 -0.38244
-0.30366 -0.30073 -0.28972 0.05884 0.08728 0.10083 0.10178 0.12917
0.14838 0.17288 0.17798 0.18306 0.28263 0.31530 0.31638 0.35990
0.42550 0.48471 0.49461 0.53588 0.54055 0.56929
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 1.78935 0.00313 0.00236 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 30, wtk= 0.07407, kpt= -0.1667 -0.1667 0.1667 (reduced coord)
-2.10176 -1.15276 -1.15273 -1.15273 -0.96510 -0.42614 -0.38639 -0.38639
-0.30341 -0.30341 -0.29411 0.07259 0.09509 0.09509 0.12861 0.12861
0.14798 0.18637 0.18749 0.18749 0.28964 0.29367 0.29367 0.38772
0.38772 0.46617 0.46617 0.50138 0.55388 0.55388
occupation numbers for kpt# 2
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 1.14659 0.63452 0.63452 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 30, wtk= 0.11111, kpt= -0.3333 0.5000 0.0000 (reduced coord)
-2.10173 -1.15377 -1.15340 -1.15231 -0.96406 -0.41555 -0.39154 -0.38584
-0.30165 -0.29462 -0.29053 0.04172 0.04928 0.06560 0.10340 0.10991
0.15127 0.15383 0.16107 0.20861 0.31517 0.32919 0.33575 0.37535
0.47795 0.52212 0.53093 0.56643 0.56925 0.58416
occupation numbers for kpt# 3
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 0.00324 0.00008 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 30, wtk= 0.11111, kpt= -0.1667 0.5000 0.1667 (reduced coord)
-2.10174 -1.15380 -1.15270 -1.15269 -0.96428 -0.42456 -0.38541 -0.38183
-0.30751 -0.29613 -0.28953 0.04512 0.07596 0.08820 0.09753 0.09753
0.14177 0.17182 0.17786 0.18022 0.29552 0.33012 0.33162 0.38629
0.44844 0.51382 0.51700 0.55437 0.55891 0.55902
occupation numbers for kpt# 4
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 0.44491 0.00006 0.00004 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 30, wtk= 0.22222, kpt= -0.3333 -0.3333 0.1667 (reduced coord)
-2.10173 -1.15341 -1.15339 -1.15267 -0.96408 -0.41456 -0.39007 -0.38233
-0.30679 -0.29957 -0.29150 0.04913 0.07010 0.07105 0.09189 0.10286
0.11981 0.17628 0.18165 0.20482 0.31827 0.32109 0.32894 0.40672
0.46114 0.51121 0.52591 0.52888 0.55523 0.57313
occupation numbers for kpt# 5
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 0.00144 0.00068 0.00009 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 30, wtk= 0.05556, kpt= -0.1667 0.0000 0.0000 (reduced coord)
-2.10178 -1.15278 -1.15240 -1.15240 -0.96567 -0.42977 -0.38593 -0.38432
-0.30554 -0.30554 -0.29942 0.08756 0.10213 0.10213 0.15882 0.15882
0.16451 0.17848 0.20051 0.20051 0.25845 0.28128 0.28128 0.34107
0.37045 0.43644 0.43767 0.48133 0.53159 0.54528
occupation numbers for kpt# 6
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 1.99959 1.84752 1.84752 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 30, wtk= 0.05556, kpt= 0.5000 0.5000 0.1667 (reduced coord)
-2.10171 -1.15372 -1.15372 -1.15264 -0.96362 -0.39534 -0.39171 -0.39171
-0.30560 -0.29776 -0.29776 0.03575 0.04765 0.05592 0.09401 0.09401
0.11265 0.18012 0.18012 0.22023 0.33326 0.33326 0.34410 0.41191
0.49741 0.51195 0.54270 0.55093 0.55093 0.60791
occupation numbers for kpt# 7
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 0.00003 0.00003 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 30, wtk= 0.11111, kpt= -0.3333 0.5000 0.3333 (reduced coord)
-2.10170 -1.15371 -1.15335 -1.15334 -0.96339 -0.39697 -0.38533 -0.37918
-0.31488 -0.30569 -0.30309 0.04055 0.06488 0.06676 0.07168 0.08184
0.08863 0.20042 0.20500 0.21333 0.33522 0.34145 0.34279 0.45844
0.48121 0.51156 0.51209 0.51357 0.56057 0.58764
occupation numbers for kpt# 8
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 0.00002 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 9, nband= 30, wtk= 0.02778, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-2.10175 -1.15385 -1.15236 -1.15236 -0.96472 -0.43590 -0.38304 -0.37910
-0.30368 -0.30368 -0.28331 0.04757 0.09934 0.09934 0.12574 0.12574
0.12592 0.14157 0.19312 0.19312 0.26195 0.33007 0.33007 0.34148
0.42609 0.49504 0.50159 0.52478 0.58122 0.58122
occupation numbers for kpt# 9
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 1.99898 0.00006 0.00006 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 30, wtk= 0.00926, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-2.10168 -1.15366 -1.15366 -1.15366 -0.96294 -0.37771 -0.37771 -0.37771
-0.31844 -0.31844 -0.31844 0.02885 0.05706 0.05706 0.07798 0.07798
0.07798 0.22409 0.22409 0.22409 0.35155 0.35155 0.35155 0.48287
0.48287 0.48287 0.49813 0.49813 0.59200 0.59200
occupation numbers for kpt# 10
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 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.9654E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.8754E+00 at reduced coord. 0.0000 0.0000 0.9667
) Minimum= 6.0427E-03 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 6.0427E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1001E+01
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.22086675030466E+01
hartree : 3.42917706804959E+01
xc : -1.94915707117386E+01
Ewald energy : -1.14220316979058E+02
psp_core : 6.33972391350157E+00
local_psp : -1.09492065686353E+02
spherical_terms : 8.43702119388588E+00
internal : -1.51926770086219E+02
'-kT*entropy' : -2.39578752859431E-03
total_energy : -1.51929165873748E+02
total_energy_eV : -4.13420285212017E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.47261681159545E+01
Ewald energy : -1.14220316979058E+02
psp_core : 6.33972391350157E+00
xc_dc : -3.05315285387854E+01
spherical_terms : 1.21151628056087E+00
internal : -1.51926773439735E+02
'-kT*entropy' : -2.39578752859431E-03
total_energy_dc : -1.51929169227264E+02
total_energy_dc_eV : -4.13420294337397E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.08253976E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.08253976E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.08253976E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.1270E+01 GPa]
- sigma(1 1)= 6.12704247E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.12704247E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.12704247E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 5, nkpt: 10, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 770, }
cutoff_energies: {ecut: 12.0, pawecutdg: 20.0, }
electrons: {nelect: 4.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.80017850E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
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= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.11977
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05246
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tdmft_2_MPI24o_DS1_WFK.nc
P newkpt: treating 30 bands with npw= 758 for ikpt= 1 by node 0
P newkpt: treating 30 bands with npw= 748 for ikpt= 2 by node 1
P newkpt: treating 30 bands with npw= 770 for ikpt= 3 by node 2
P newkpt: treating 30 bands with npw= 768 for ikpt= 4 by node 3
P newkpt: treating 30 bands with npw= 756 for ikpt= 5 by node 4
P newkpt: treating 30 bands with npw= 759 for ikpt= 6 by node 5
P newkpt: treating 30 bands with npw= 760 for ikpt= 7 by node 6
P newkpt: treating 30 bands with npw= 748 for ikpt= 8 by node 7
P newkpt: treating 30 bands with npw= 756 for ikpt= 9 by node 8
P newkpt: treating 30 bands with npw= 720 for ikpt= 10 by node 9
_setup2: Arith. and geom. avg. npw (full set) are 757.907 757.867
- ( number of procs used in dmft ) = 24
******************************************
DFT+DMFT Method is used
******************************************
DMFT uses the Continuous Time Quantum Monte Carlo solver of ABINIT
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 10, nline: 10, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
(Edmft 1 0.00925502616)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.16846 -0.00000 0.00000
-0.00000 0.16846 -0.00000
0.00000 -0.00000 0.16846
ETOT 1 -151.90963718478 -1.519E+02 3.271E-18 6.337E-04
(Edmft 2 0.00769254880)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.16826 0.00000 -0.00000
0.00000 0.16826 -0.00000
-0.00000 -0.00000 0.16826
ETOT 2 -151.90833316967 1.304E-03 1.122E-20 1.084E-04
(Edmft 3 0.00695259543)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.16819 -0.00000 -0.00000
0.00000 0.16819 0.00000
0.00000 0.00000 0.16819
ETOT 3 -151.90777984798 5.533E-04 2.371E-22 3.344E-05
(Edmft 4 0.00661955753)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.16815 0.00000 -0.00000
0.00000 0.16815 0.00000
-0.00000 0.00000 0.16815
ETOT 4 -151.90752656618 2.533E-04 6.935E-22 9.091E-06
(Edmft 5 0.00646963649)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.16813 -0.00000 0.00000
-0.00000 0.16813 -0.00000
0.00000 -0.00000 0.16813
ETOT 5 -151.90739745330 1.291E-04 7.848E-21 2.126E-06
(Edmft 6 0.00638335453)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.16812 0.00000 -0.00000
0.00000 0.16812 -0.00000
-0.00000 -0.00000 0.16812
ETOT 6 -151.90731911119 7.834E-05 3.927E-22 2.864E-06
(Edmft 7 0.00638229389)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.16812 -0.00000 0.00000
-0.00000 0.16812 -0.00000
0.00000 -0.00000 0.16812
ETOT 7 -151.90734274457 -2.363E-05 3.620E-23 8.004E-06
(Edmft 8 0.00638239594)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.16811 0.00000 -0.00000
0.00000 0.16811 0.00000
-0.00000 0.00000 0.16811
ETOT 8 -151.90727138386 7.136E-05 6.356E-22 8.160E-07
(Edmft 9 0.00639965475)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.16812 0.00000 -0.00000
0.00000 0.16812 0.00000
-0.00000 0.00000 0.16812
ETOT 9 -151.90728260003 -1.122E-05 9.555E-20 1.871E-07
(Edmft 10 0.00638092039)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.16812 0.00000 -0.00000
0.00000 0.16812 0.00000
-0.00000 0.00000 0.16812
ETOT 10 -151.90727466907 7.931E-06 9.364E-23 9.391E-09
At SCF step 10 nres2 = 9.39E-09 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.02736038E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.02736038E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.02736038E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.2605000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.2605000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.2605000, ]
lattice_lengths: [ 7.26050, 7.26050, 7.26050, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8273624E+02
convergence: {deltae: 7.931E-06, res2: 9.391E-09, residm: 9.364E-23, diffor: 0.000E+00, }
etotal : -1.51907275E+02
entropy : 0.00000000E+00
fermie : 2.91213538E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.02736038E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.02736038E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.02736038E-03, ]
pressure_GPa: -5.9647E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, V]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Sr]
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, O]
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, O]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, O]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.20000 11.27760899
2 2.20670 7.30917944
3 1.41465 4.59265604
4 1.41465 4.59265604
5 1.41465 4.59265604
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 6.000834820693725
Compensation charge over fine fft grid = 6.001595196762294
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.52863 0.07206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.07206 0.02110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.07536 0.00000 0.00000 0.26146 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.07536 0.00000 0.00000 0.26146 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.07536 0.00000 0.00000 0.26146 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.26146 0.00000 0.00000 0.16993 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.26146 0.00000 0.00000 0.16993 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.26146 0.00000 0.00000 0.16993 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07718 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07718 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07728 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07718 ...
... only 12 components have been written...
Atom # 5
0.59737 -1.75274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.75274 5.20754 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.30074 0.00000 0.00000 0.87219 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30215 0.00000 0.00000 0.87934 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30074 0.00000 0.00000 0.87219
0.00000 0.00000 0.87219 0.00000 0.00000 0.12422 0.00000 0.00000
0.00000 0.00000 0.00000 0.87934 0.00000 0.00000 0.08955 0.00000
0.00000 0.00000 0.00000 0.00000 0.87219 0.00000 0.00000 0.12422
Augmentation waves occupancies Rhoij:
Atom # 1
1.99271 -0.06186 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.06186 1.04149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.99559 0.00000 0.00000 -0.03373 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99559 0.00000 0.00000 -0.03373 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99559 0.00000 0.00000 -0.03373 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.03373 0.00000 0.00000 0.18262 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.03373 0.00000 0.00000 0.18262 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.03373 0.00000 0.00000 0.18262 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70329 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70329 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81950 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70329 ...
... only 12 components have been written...
Atom # 5
1.97764 0.02418 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02418 0.00074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.94433 0.00000 0.00000 0.05955 0.00000 0.00000
0.00000 0.00000 0.00000 1.96783 0.00000 0.00000 0.07002 0.00000
0.00000 0.00000 0.00000 0.00000 1.94433 0.00000 0.00000 0.05955
0.00000 0.00000 0.05955 0.00000 0.00000 0.00191 0.00000 0.00000
0.00000 0.00000 0.00000 0.07002 0.00000 0.00000 0.00265 0.00000
0.00000 0.00000 0.00000 0.00000 0.05955 0.00000 0.00000 0.00191
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY
0.70329 0.00000 0.00000 0.00000 0.00000 0.05586 0.00000 0.00000 0.00000 0.00000
0.00000 0.70329 0.00000 0.00000 0.00000 0.00000 0.05586 0.00000 0.00000 0.00000
0.00000 0.00000 0.81950 0.00000 0.00000 0.00000 0.00000 0.16591 0.00000 0.00000
0.00000 0.00000 0.00000 0.70329 0.00000 0.00000 0.00000 0.00000 0.05586 0.00000
0.00000 0.00000 0.00000 0.00000 0.81950 0.00000 0.00000 0.00000 0.00000 0.16591
0.05586 0.00000 0.00000 0.00000 0.00000 0.01084 0.00000 0.00000 0.00000 0.00000
0.00000 0.05586 0.00000 0.00000 0.00000 0.00000 0.01084 0.00000 0.00000 0.00000
0.00000 0.00000 0.16591 0.00000 0.00000 0.00000 0.00000 0.03844 0.00000 0.00000
0.00000 0.00000 0.00000 0.05586 0.00000 0.00000 0.00000 0.00000 0.01084 0.00000
0.00000 0.00000 0.00000 0.00000 0.16591 0.00000 0.00000 0.00000 0.00000 0.03844
---------- 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)
== Occupation matrix for correlated orbitals:
Up component only...
0.22069 0.00000 0.00000 0.00000 0.00000
0.00000 0.22069 0.00000 0.00000 0.00000
0.00000 0.00000 0.20707 0.00000 0.00000
0.00000 0.00000 0.00000 0.22069 0.00000
0.00000 0.00000 0.00000 0.00000 0.20707
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.215E-26; max= 93.645E-24
-0.1667 -0.3333 0.0000 1 2.28349E-29 kpt; spin; max resid(k); each band:
2.28E-29 4.60E-30 6.76E-30 8.07E-30 4.20E-30 2.23E-30 2.12E-30 1.78E-30
2.51E-30 1.01E-30 8.47E-31 1.62E-30 8.16E-31 1.26E-30 1.89E-30 1.03E-30
2.37E-30 1.16E-30 6.92E-31 1.42E-30 1.70E-30 6.73E-30 4.68E-31 1.48E-30
1.34E-30 1.13E-30 1.32E-30 2.19E-30 1.33E-30 5.75E-31
-0.1667 -0.1667 0.1667 1 4.05226E-29 kpt; spin; max resid(k); each band:
4.05E-29 1.85E-29 7.46E-30 7.26E-30 6.12E-30 1.27E-30 1.72E-30 1.64E-30
2.67E-30 1.23E-30 1.97E-30 1.38E-30 1.08E-30 2.56E-30 7.23E-31 4.11E-30
6.19E-31 1.84E-30 1.54E-30 1.39E-30 1.01E-30 2.84E-30 1.68E-30 1.79E-30
5.31E-31 2.68E-30 7.75E-31 2.61E-30 1.36E-30 7.07E-31
-0.3333 0.5000 0.0000 1 2.41574E-29 kpt; spin; max resid(k); each band:
5.92E-30 4.24E-30 2.42E-29 5.43E-30 7.68E-30 2.97E-30 1.70E-30 3.00E-30
7.36E-31 2.36E-30 1.72E-30 1.00E-30 1.29E-30 2.94E-30 1.86E-30 5.10E-31
1.32E-30 1.06E-30 1.09E-30 8.50E-31 7.09E-31 6.99E-31 1.42E-30 1.11E-30
6.84E-31 3.77E-30 8.63E-31 9.82E-31 1.97E-30 1.03E-30
-0.1667 0.5000 0.1667 1 1.49025E-29 kpt; spin; max resid(k); each band:
6.32E-30 3.82E-30 1.28E-29 1.49E-29 5.88E-30 1.43E-30 1.34E-30 2.17E-30
3.76E-30 2.71E-30 3.77E-30 6.14E-31 3.01E-30 1.16E-30 5.30E-31 1.69E-30
6.46E-31 7.39E-31 1.79E-30 6.92E-31 1.83E-30 3.62E-30 3.54E-30 7.22E-31
1.12E-30 1.33E-30 2.61E-30 1.66E-30 1.92E-30 7.13E-31
-0.3333 -0.3333 0.1667 1 3.01338E-29 kpt; spin; max resid(k); each band:
3.01E-29 2.35E-29 2.28E-29 7.64E-30 2.31E-30 3.25E-30 2.14E-30 1.43E-30
1.76E-30 6.53E-31 6.20E-31 1.64E-30 4.94E-31 2.92E-31 9.18E-31 3.97E-30
1.02E-30 2.04E-30 2.22E-30 9.40E-31 2.01E-30 2.49E-30 6.52E-31 8.08E-31
7.07E-31 1.45E-30 1.61E-30 1.47E-30 5.09E-30 9.24E-31
-0.1667 0.0000 0.0000 1 9.36445E-23 kpt; spin; max resid(k); each band:
9.93E-30 2.31E-30 5.69E-30 2.72E-30 8.29E-30 2.19E-30 2.43E-30 2.67E-30
1.13E-30 4.63E-31 7.87E-31 6.31E-31 9.92E-31 1.70E-30 1.07E-30 3.98E-31
1.15E-30 1.29E-30 1.99E-30 9.29E-31 7.06E-31 6.72E-30 6.21E-31 1.68E-30
1.26E-30 1.15E-30 4.18E-30 1.07E-30 2.19E-30 9.36E-23
0.5000 0.5000 0.1667 1 2.68761E-29 kpt; spin; max resid(k); each band:
2.69E-29 7.33E-30 5.57E-30 1.17E-29 6.23E-30 7.69E-31 1.56E-30 1.36E-30
2.36E-30 8.98E-31 1.57E-30 9.67E-31 1.96E-30 2.44E-30 1.74E-29 7.54E-30
1.18E-30 3.02E-30 3.33E-30 1.26E-30 2.42E-29 2.73E-30 8.26E-31 7.58E-31
1.08E-30 7.82E-31 1.70E-30 9.75E-31 1.49E-30 1.74E-30
-0.3333 0.5000 0.3333 1 3.03541E-29 kpt; spin; max resid(k); each band:
3.04E-29 1.15E-29 1.11E-29 1.06E-29 3.14E-30 2.91E-30 2.02E-30 3.76E-30
7.24E-31 1.16E-30 2.61E-30 3.76E-31 7.81E-31 9.76E-31 9.01E-31 5.26E-31
1.67E-30 1.26E-30 2.34E-30 8.87E-31 5.88E-31 5.00E-30 6.28E-31 1.44E-30
1.75E-30 1.48E-30 3.70E-30 1.50E-30 3.31E-30 6.66E-31
0.5000 0.0000 0.0000 1 7.85261E-30 kpt; spin; max resid(k); each band:
7.85E-30 7.52E-30 7.67E-30 7.85E-30 1.93E-30 2.75E-30 1.40E-30 1.36E-30
1.31E-30 4.41E-31 1.45E-30 4.51E-31 7.91E-31 1.26E-30 7.14E-31 7.35E-31
7.63E-31 7.35E-31 1.88E-30 2.62E-30 2.41E-30 1.34E-30 9.76E-31 1.10E-30
1.21E-30 1.45E-30 1.82E-30 2.00E-30 1.78E-30 1.83E-30
0.5000 0.5000 0.5000 1 8.48242E-30 kpt; spin; max resid(k); each band:
8.48E-30 2.58E-30 7.41E-30 4.74E-30 2.33E-30 1.20E-30 8.54E-31 1.49E-30
1.34E-30 8.95E-31 1.57E-30 1.32E-30 5.31E-31 5.13E-31 2.19E-30 1.26E-30
5.76E-31 2.97E-31 1.34E-30 1.04E-30 8.73E-31 1.49E-30 1.02E-30 5.93E-31
6.13E-31 8.91E-31 9.15E-31 1.21E-30 1.97E-30 7.61E-31
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 tdmft_2_MPI24o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.29121 Average Vxc (hartree)= -0.43937
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 30, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
-2.10089 -1.15274 -1.15199 -1.15163 -0.96437 -0.42833 -0.38678 -0.38202
-0.30328 -0.30034 -0.28932 0.05899 0.08754 0.10112 0.10209 0.12957
0.14882 0.17333 0.17829 0.18354 0.28307 0.31584 0.31691 0.36050
0.42613 0.48505 0.49491 0.53616 0.54082 0.56963
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 1.09564 0.16901 0.16463 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 30, wtk= 0.07407, kpt= -0.1667 -0.1667 0.1667 (reduced coord)
-2.10089 -1.15203 -1.15200 -1.15200 -0.96468 -0.42576 -0.38598 -0.38598
-0.30302 -0.30302 -0.29372 0.07285 0.09532 0.09532 0.12900 0.12900
0.14826 0.18690 0.18795 0.18795 0.29008 0.29414 0.29414 0.38833
0.38833 0.46646 0.46646 0.50163 0.55421 0.55421
occupation numbers for kpt# 2
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 0.78701 0.61822 0.61822 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 30, wtk= 0.11111, kpt= -0.3333 0.5000 0.0000 (reduced coord)
-2.10086 -1.15305 -1.15267 -1.15158 -0.96364 -0.41516 -0.39112 -0.38542
-0.30126 -0.29422 -0.29012 0.04181 0.04961 0.06575 0.10374 0.11028
0.15149 0.15431 0.16155 0.20917 0.31571 0.32978 0.33631 0.37595
0.47865 0.52251 0.53122 0.56677 0.56958 0.58452
occupation numbers for kpt# 3
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 0.17342 0.11328 0.10287 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 30, wtk= 0.11111, kpt= -0.1667 0.5000 0.1667 (reduced coord)
-2.10087 -1.15308 -1.15197 -1.15196 -0.96386 -0.42418 -0.38498 -0.38142
-0.30713 -0.29573 -0.28913 0.04522 0.07631 0.08845 0.09774 0.09790
0.14207 0.17231 0.17831 0.18072 0.29599 0.33069 0.33220 0.38690
0.44909 0.51419 0.51730 0.55466 0.55923 0.55934
occupation numbers for kpt# 4
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 0.54199 0.11243 0.10656 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 30, wtk= 0.22222, kpt= -0.3333 -0.3333 0.1667 (reduced coord)
-2.10086 -1.15268 -1.15267 -1.15194 -0.96366 -0.41417 -0.38965 -0.38191
-0.30641 -0.29917 -0.29109 0.04930 0.07025 0.07132 0.09218 0.10323
0.12006 0.17676 0.18216 0.20537 0.31880 0.32164 0.32948 0.40735
0.46182 0.51153 0.52619 0.52918 0.55557 0.57349
occupation numbers for kpt# 5
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 0.15583 0.14143 0.11747 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 30, wtk= 0.05556, kpt= -0.1667 0.0000 0.0000 (reduced coord)
-2.10091 -1.15206 -1.15167 -1.15167 -0.96525 -0.42941 -0.38552 -0.38392
-0.30516 -0.30516 -0.29902 0.08779 0.10241 0.10241 0.15928 0.15928
0.16501 0.17889 0.20090 0.20090 0.25880 0.28172 0.28172 0.34167
0.37105 0.43670 0.43795 0.48158 0.53187 0.54559
occupation numbers for kpt# 6
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 1.53192 1.17055 1.17055 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 30, wtk= 0.05556, kpt= 0.5000 0.5000 0.1667 (reduced coord)
-2.10085 -1.15300 -1.15300 -1.15191 -0.96320 -0.39494 -0.39129 -0.39129
-0.30522 -0.29736 -0.29736 0.03582 0.04797 0.05605 0.09437 0.09437
0.11281 0.18063 0.18063 0.22081 0.33384 0.33384 0.34468 0.41253
0.49814 0.51221 0.54307 0.55124 0.55124 0.60827
occupation numbers for kpt# 7
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 0.10484 0.10484 0.08924 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 30, wtk= 0.11111, kpt= -0.3333 0.5000 0.3333 (reduced coord)
-2.10083 -1.15298 -1.15262 -1.15261 -0.96297 -0.39656 -0.38490 -0.37874
-0.31450 -0.30530 -0.30270 0.04062 0.06502 0.06710 0.07182 0.08219
0.08897 0.20096 0.20555 0.21390 0.33580 0.34204 0.34338 0.45909
0.48187 0.51185 0.51236 0.51386 0.56092 0.58800
occupation numbers for kpt# 8
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 0.10146 0.09161 0.08870 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 9, nband= 30, wtk= 0.02778, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-2.10089 -1.15312 -1.15163 -1.15163 -0.96430 -0.43554 -0.38264 -0.37866
-0.30330 -0.30330 -0.28291 0.04767 0.09963 0.09963 0.12613 0.12613
0.12636 0.14203 0.19348 0.19348 0.26232 0.33066 0.33066 0.34208
0.42670 0.49541 0.50192 0.52502 0.58157 0.58157
occupation numbers for kpt# 9
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 1.48471 0.10842 0.10842 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 30, wtk= 0.00926, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-2.10081 -1.15293 -1.15293 -1.15293 -0.96252 -0.37726 -0.37726 -0.37726
-0.31807 -0.31807 -0.31807 0.02889 0.05719 0.05719 0.07833 0.07833
0.07833 0.22468 0.22468 0.22468 0.35217 0.35217 0.35217 0.48309
0.48309 0.48309 0.49885 0.49885 0.59234 0.59234
occupation numbers for kpt# 10
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 0.07742 0.07742 0.07742 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.9664E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.8763E+00 at reduced coord. 0.0000 0.0000 0.9667
) Minimum= 6.1271E-03 at reduced coord. 0.5000 0.5000 0.0000
)Next minimum= 6.1271E-03 at reduced coord. 0.5000 0.0000 0.5000
Integrated= 4.1001E+01
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 4.22176219931503E+01
hartree : 3.43055970754089E+01
xc : -1.94897460729940E+01
Ewald energy : -1.14220316979058E+02
psp_core : 6.33972391350157E+00
local_psp : -1.09522445809828E+02
spherical_terms : 8.46230662873237E+00
internal : -1.51907259251086E+02
total_energy : -1.51907259251086E+02
total_energy_eV : -4.13360674260185E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.46946809343467E+01
Ewald energy : -1.14220316979058E+02
psp_core : 6.33972391350157E+00
xc_dc : -3.05459065294480E+01
spherical_terms : 1.21390586028008E+00
internal : -1.51907274669071E+02
total_energy_dc : -1.51907274669071E+02
total_energy_dc_eV : -4.13360716214654E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.02736038E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.02736038E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.02736038E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.9647E+01 GPa]
- sigma(1 1)= 5.96469915E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.96469915E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.96469915E+01 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 100000
dmft_nwlo1 0
dmft_nwlo2 100
dmft_rslf1 0
dmft_rslf2 1
ecut 1.20000000E+01 Hartree
etotal1 -1.5192916923E+02
etotal2 -1.5190727467E+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 312
getwfk -1
istwfk 0 0 0 0 0 0 0 0 1 1
ixc -1012
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
kptrlatt 3 -3 3 -3 3 3 -3 -3 3
kptrlen 3.77266647E+01
lpawu 2 -1 -1
P mkmem 1
natom 5
nband 30
ndtset 2
ngfft 24 24 24
ngfftdg 30 30 30
nkpt 10
nline1 5
nline2 10
nnsclo1 5
nnsclo2 10
nstep1 30
nstep2 10
nsym 48
ntypat 3
occ1 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 1.789346 0.003130 0.002355 0.000000
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 1.146594 0.634516 0.634516 0.000000
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 0.003241 0.000081 0.000014 0.000000
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 0.444913 0.000064 0.000043 0.000000
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 0.001437 0.000683 0.000087 0.000000
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 1.999594 1.847523 1.847523 0.000004
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 0.000028 0.000028 0.000002 0.000000
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 0.000017 0.000003 0.000002 0.000000
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 1.998979 0.000064 0.000064 0.000003
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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 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 1.095638 0.169010 0.164632 0.000000
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 0.787008 0.618222 0.618222 0.000000
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 0.173417 0.113284 0.102874 0.000000
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 0.541985 0.112430 0.106561 0.000000
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 0.155828 0.141427 0.117471 0.000000
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 1.531919 1.170547 1.170547 0.000003
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 0.104839 0.104839 0.089235 0.000000
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 0.101455 0.091615 0.088700 0.000000
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 1.484709 0.108416 0.108416 0.000003
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 0.077416 0.077416 0.077416 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
optforces1 2
optforces2 0
- paral_atom1 1
- paral_atom2 0
pawecutdg 2.00000000E+01 Hartree
pawprtvol 3
prtvol 4
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
strten1 2.0825397557E-03 2.0825397557E-03 2.0825397557E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 2.0273603767E-03 2.0273603767E-03 2.0273603767E-03
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 3.80017850E-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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [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
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2012
-
- [3] Plane-wave based electronic structure calculations for correlated materials.
- using dynamical mean-field theory and projected local orbitals,
- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
- Phys. Rev. B 77, 205112 (2008).
- Comment: to be cited in case the computation of overlap operator for Wannier90 interface within PAW is used,
- i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008
-
- [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.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
-
- [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.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [6] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [7] 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
-
- [8] 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
-
- [9] 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
-
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