mirror of https://github.com/abinit/abinit.git
3301 lines
168 KiB
Plaintext
3301 lines
168 KiB
Plaintext
|
|
.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 19h13 )
|
|
|
|
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t78/t78.abi
|
|
- output file -> t78.abo
|
|
- root for input files -> t78i
|
|
- root for output files -> t78o
|
|
|
|
DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1.
|
|
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 22
|
|
lnmax = 8 mgfft = 15 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 = 25 mffmem = 1 mkmem = 4
|
|
mpw = 136 nfft = 3375 nkpt = 4
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 15 nfftf = 3375
|
|
================================================================================
|
|
P This job should need less than 7.063 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.210 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 2.
|
|
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 22
|
|
lnmax = 8 mgfft = 15 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 = 25 mffmem = 1 mkmem = 4
|
|
mpw = 136 nfft = 3375 nkpt = 4
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 15 nfftf = 3375
|
|
================================================================================
|
|
P This job should need less than 7.063 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.210 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 3.
|
|
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 22
|
|
lnmax = 8 mgfft = 15 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 = 25 mffmem = 1 mkmem = 4
|
|
mpw = 136 nfft = 3375 nkpt = 4
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 15 nfftf = 3375
|
|
================================================================================
|
|
P This job should need less than 7.063 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.210 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 4 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 4.
|
|
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 22
|
|
lnmax = 8 mgfft = 15 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 = 25 mffmem = 1 mkmem = 4
|
|
mpw = 136 nfft = 3375 nkpt = 4
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 15 nfftf = 3375
|
|
================================================================================
|
|
P This job should need less than 7.063 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.210 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 5 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 5.
|
|
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 22
|
|
lnmax = 8 mgfft = 15 mpssoang = 3 mqgrid = 300
|
|
natom = 5 nloc_mem = 2 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 3
|
|
occopt = 3 xclevel = 1
|
|
- mband = 25 mffmem = 1 mkmem = 4
|
|
mpw = 136 nfft = 3375 nkpt = 4
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 15 nfftf = 3375
|
|
================================================================================
|
|
P This job should need less than 5.786 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.210 Mbytes ; DEN or POT disk file : 0.028 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 6.7605000000E+00 6.7605000000E+00 6.7605000000E+00 Bohr
|
|
amu 5.09415000E+01 8.76200000E+01 1.59994000E+01
|
|
dmatpuopt 1
|
|
ecut 4.00000000E+00 Hartree
|
|
ecuteps 3.00000000E+00 Hartree
|
|
ecutsigx1 0.00000000E+00 Hartree
|
|
ecutsigx2 0.00000000E+00 Hartree
|
|
ecutsigx3 0.00000000E+00 Hartree
|
|
ecutsigx4 0.00000000E+00 Hartree
|
|
ecutsigx5 3.00000000E+00 Hartree
|
|
ecutwfn1 0.00000000E+00 Hartree
|
|
ecutwfn2 0.00000000E+00 Hartree
|
|
ecutwfn3 0.00000000E+00 Hartree
|
|
ecutwfn4 4.00000000E+00 Hartree
|
|
ecutwfn5 4.00000000E+00 Hartree
|
|
- fftalg 512
|
|
freqremax1 0.00000000E+00 Hartree
|
|
freqremax2 0.00000000E+00 Hartree
|
|
freqremax3 0.00000000E+00 Hartree
|
|
freqremax4 2.20495952E-01 Hartree
|
|
freqremax5 0.00000000E+00 Hartree
|
|
freqspmax1 0.00000000E+00 Hartree
|
|
freqspmax2 0.00000000E+00 Hartree
|
|
freqspmax3 0.00000000E+00 Hartree
|
|
freqspmax4 0.00000000E+00 Hartree
|
|
freqspmax5 2.20495952E-01 Hartree
|
|
getden1 0
|
|
getden2 -1
|
|
getden3 0
|
|
getden4 0
|
|
getden5 0
|
|
getscr1 0
|
|
getscr2 0
|
|
getscr3 0
|
|
getscr4 0
|
|
getscr5 4
|
|
getwfk1 0
|
|
getwfk2 0
|
|
getwfk3 -1
|
|
getwfk4 -1
|
|
getwfk5 3
|
|
gwcalctyp1 0
|
|
gwcalctyp2 0
|
|
gwcalctyp3 0
|
|
gwcalctyp4 2
|
|
gwcalctyp5 2
|
|
- gwpara1 2
|
|
- gwpara2 2
|
|
- gwpara3 2
|
|
- gwpara4 1
|
|
- gwpara5 2
|
|
iatsph2 1 2 3 4 5
|
|
istwfk 0 0 0 1
|
|
ixc 7
|
|
jdtset 1 2 3 4 5
|
|
kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01
|
|
5.00000000E-01 1.66666667E-01 1.66666667E-01
|
|
5.00000000E-01 5.00000000E-01 1.66666667E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptrlatt 3 0 0 0 3 0 0 0 3
|
|
kptrlen 2.02815000E+01
|
|
kssform 3
|
|
lpawu 2 -1 -1
|
|
P mkmem 4
|
|
mqgrid1 0
|
|
mqgrid2 0
|
|
mqgrid3 0
|
|
mqgrid4 0
|
|
mqgrid5 300
|
|
mqgriddg1 0
|
|
mqgriddg2 0
|
|
mqgriddg3 0
|
|
mqgriddg4 0
|
|
mqgriddg5 300
|
|
natom 5
|
|
natsph2 5
|
|
nband 25
|
|
nbandkss1 0
|
|
nbandkss2 0
|
|
nbandkss3 -1
|
|
nbandkss4 0
|
|
nbandkss5 0
|
|
ndtset 5
|
|
nfreqim1 -1
|
|
nfreqim2 -1
|
|
nfreqim3 -1
|
|
nfreqim4 0
|
|
nfreqim5 -1
|
|
nfreqre1 -1
|
|
nfreqre2 -1
|
|
nfreqre3 -1
|
|
nfreqre4 4
|
|
nfreqre5 -1
|
|
nfreqsp1 0
|
|
nfreqsp2 0
|
|
nfreqsp3 0
|
|
nfreqsp4 0
|
|
nfreqsp5 4
|
|
ngfft 15 15 15
|
|
ngfftdg 15 15 15
|
|
nkpt 4
|
|
nline 5
|
|
nnsclo1 2
|
|
nnsclo2 5
|
|
nnsclo3 2
|
|
nnsclo4 2
|
|
nnsclo5 2
|
|
npweps1 0
|
|
npweps2 0
|
|
npweps3 0
|
|
npweps4 81
|
|
npweps5 81
|
|
npwsigx1 0
|
|
npwsigx2 0
|
|
npwsigx3 0
|
|
npwsigx4 0
|
|
npwsigx5 81
|
|
npwwfn1 0
|
|
npwwfn2 0
|
|
npwwfn3 0
|
|
npwwfn4 123
|
|
npwwfn5 123
|
|
nstep 15
|
|
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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 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
|
|
occopt 3
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 3
|
|
optdriver5 4
|
|
pawecutdg 4.10000000E+00 Hartree
|
|
pawoptosc 2
|
|
pawprtdos1 0
|
|
pawprtdos2 2
|
|
pawprtdos3 0
|
|
pawprtdos4 0
|
|
pawprtdos5 0
|
|
pawprtvol 3
|
|
plowan_bandi 12
|
|
plowan_bandf 25
|
|
plowan_compute1 0
|
|
plowan_compute2 0
|
|
plowan_compute3 1
|
|
plowan_compute4 10
|
|
plowan_compute5 10
|
|
plowan_natom 1
|
|
plowan_nt 1
|
|
plowan_realspace 1
|
|
plowan_it1 0 0 0
|
|
plowan_it2 0 0 0
|
|
plowan_it3 0 0 0
|
|
plowan_it4 0 0 0
|
|
plowan_it5 0 0 0
|
|
plowan_iatom1 1
|
|
plowan_iatom2 1
|
|
plowan_iatom3 1
|
|
plowan_iatom4 1
|
|
plowan_iatom5 1
|
|
plowan_nbl1 1
|
|
plowan_nbl2 1
|
|
plowan_nbl3 1
|
|
plowan_nbl4 1
|
|
plowan_nbl5 1
|
|
plowan_lcalc1 2
|
|
plowan_lcalc2 2
|
|
plowan_lcalc3 2
|
|
plowan_lcalc4 2
|
|
plowan_lcalc5 2
|
|
plowan_projcalc1 7
|
|
plowan_projcalc2 7
|
|
plowan_projcalc3 7
|
|
plowan_projcalc4 7
|
|
plowan_projcalc5 7
|
|
ppmodel 2
|
|
prtdos1 0
|
|
prtdos2 3
|
|
prtdos3 0
|
|
prtdos4 0
|
|
prtdos5 0
|
|
prtvol 1
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 221
|
|
symchi 0
|
|
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
|
|
symsigma 0
|
|
tolvrs1 1.00000000E-15
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 1.00000000E-13
|
|
tolvrs4 1.00000000E-15
|
|
tolvrs5 1.00000000E-15
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-12
|
|
tolwfr3 0.00000000E+00
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
tsmear 3.67493254E-03 Hartree
|
|
typat 1 2 3 3 3
|
|
ucrpa 2
|
|
ucrpa_bands1 -1 -1
|
|
ucrpa_bands2 -1 -1
|
|
ucrpa_bands3 -1 -1
|
|
ucrpa_bands4 12 25
|
|
ucrpa_bands5 -1 -1
|
|
usepawu 1
|
|
useylm 1
|
|
wtk 0.29630 0.44444 0.22222 0.03704
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.7887512593E+00 1.7887512593E+00 1.7887512593E+00
|
|
1.7887512593E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.7887512593E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.7887512593E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.3802500000E+00 3.3802500000E+00 3.3802500000E+00
|
|
3.3802500000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 3.3802500000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 3.3802500000E+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.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 5, nkpt: 4, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: 4.1, }
|
|
electrons: {nelect: 4.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67493254E-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)= 6.7605000 0.0000000 0.0000000 G(1)= 0.1479181 0.0000000 0.0000000
|
|
R(2)= 0.0000000 6.7605000 0.0000000 G(2)= 0.0000000 0.1479181 0.0000000
|
|
R(3)= 0.0000000 0.0000000 6.7605000 G(3)= 0.0000000 0.0000000 0.1479181
|
|
Unit cell volume ucvol= 3.0898433E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.30014
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 5.290640 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
|
|
ecut(hartree)= 4.100 => boxcut(ratio)= 2.27192
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 5.290640 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/23v.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/23v.paw
|
|
- Paw atomic data for element V - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
|
|
- 23.00000 13.00000 20070917 znucl, zion, pspdat
|
|
7 7 2 0 1505 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 8 (lmn_size= 22), orbitals= 0 0 0 1 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.35000000
|
|
3 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1505 , AA= 0.26380E-03 BB= 0.60673E-02
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.26380E-03 BB= 0.60673E-02
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1738 , AA= 0.26380E-03 BB= 0.60673E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.00701120
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 3
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/38sr.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/38sr.paw
|
|
- Paw atomic data for element Sr - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
|
|
- 38.00000 10.00000 20070917 znucl, zion, pspdat
|
|
7 7 2 0 1068 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 1.92519986
|
|
4 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1068 , AA= 0.22443E-03 BB= 0.85283E-02
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1063 , AA= 0.22443E-03 BB= 0.85283E-02
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1134 , AA= 0.22443E-03 BB= 0.85283E-02
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1256 , AA= 0.22443E-03 BB= 0.85283E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.81361893
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
|
|
- Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth)
|
|
- 8.00000 6.00000 20040423 znucl, zion, pspdat
|
|
7 7 1 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw2
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.41000000
|
|
2 radial meshes are used:
|
|
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.72362E-05 BB= 0.35000E-01
|
|
- mesh 2: r(i)=step*(i-1), size= 566 , step= 0.25000E-02
|
|
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 1
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.50191820E+03 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 25 bands with npw= 111 for ikpt= 1 by node 0
|
|
P newkpt: treating 25 bands with npw= 118 for ikpt= 2 by node 0
|
|
P newkpt: treating 25 bands with npw= 124 for ikpt= 3 by node 0
|
|
P newkpt: treating 25 bands with npw= 136 for ikpt= 4 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 117.926 117.783
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
=======================================================================
|
|
== Calculation of diagonal bare Coulomb interaction on ATOMIC orbitals
|
|
(it is assumed that the wavefunction for the first reference
|
|
energy in PAW atomic data is an atomic eigenvalue)
|
|
|
|
Max value of the radius in atomic data file = 2.4224
|
|
Max value of the mesh in atomic data file = 1505
|
|
PAW radius is = 2.3500
|
|
PAW value of the mesh for integration is = 1500
|
|
Integral of atomic wavefunction until rpaw = 0.8685
|
|
|
|
For an atomic wfn truncated at rmax = 2.4224
|
|
The norm of the wfn is = 0.8798
|
|
The bare interaction (no renormalization) = 15.8151 eV
|
|
The bare interaction (for a renorm. wfn ) = 20.4327 eV
|
|
( WARNING: The radial mesh in the atomic data file is cut at 2.42
|
|
Use XML atomic data files to compute the bare Coulomb interaction
|
|
on a true normalized atomic wavefunction )
|
|
|
|
For an atomic wfn truncated at rmax = 2.3500
|
|
The norm of the wfn is = 0.8685
|
|
The bare interaction (no renormalization) = 15.7021 eV
|
|
The bare interaction (for a renorm. wfn ) = 20.8160 eV
|
|
=======================================================================
|
|
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 15, nline: 5, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-15, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -143.14217305292 -1.431E+02 2.891E+00 2.579E+01
|
|
ETOT 2 -143.22751339835 -8.534E-02 1.601E-02 2.135E+00
|
|
ETOT 3 -143.11905014043 1.085E-01 2.544E-04 2.011E-01
|
|
ETOT 4 -143.10758484012 1.147E-02 1.139E-05 1.572E-03
|
|
ETOT 5 -143.10751225399 7.259E-05 6.732E-07 1.281E-05
|
|
ETOT 6 -143.10751045931 1.795E-06 6.581E-08 1.130E-06
|
|
ETOT 7 -143.10751037361 8.569E-08 7.400E-09 1.159E-08
|
|
ETOT 8 -143.10751037321 4.004E-10 2.624E-09 1.893E-10
|
|
ETOT 9 -143.10751037319 2.197E-11 1.553E-09 1.149E-11
|
|
ETOT 10 -143.10751037319 -6.821E-13 9.592E-10 4.485E-14
|
|
ETOT 11 -143.10751037319 1.251E-12 6.026E-10 2.416E-15
|
|
ETOT 12 -143.10751037319 -1.023E-12 3.803E-10 9.538E-17
|
|
|
|
At SCF step 12 nres2 = 9.54E-17 < tolvrs= 1.00E-15 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.22496961E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.22496961E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.22496961E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 6.7605000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 6.7605000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 6.7605000, ]
|
|
lattice_lengths: [ 6.76050, 6.76050, 6.76050, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.0898433E+02
|
|
convergence: {deltae: -1.023E-12, res2: 9.538E-17, residm: 3.803E-10, diffor: null, }
|
|
etotal : -1.43107510E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.75649606E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.22496961E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.22496961E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.22496961E-02, ]
|
|
pressure_GPa: -9.4882E+02
|
|
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 2.35000 13.74358034
|
|
2 1.92520 6.24939516
|
|
3 1.41000 3.46540630
|
|
4 1.41000 3.46540630
|
|
5 1.41000 3.46540630
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 4.079518913326320
|
|
Compensation charge over fft grid = 4.079147770752396
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
-1.71467 0.39935 -2.31208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.39935 0.15598 -1.43580 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.31208 -1.43580 15.31555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 ...
|
|
0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 ...
|
|
0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 ...
|
|
... only 12 components have been written...
|
|
Atom # 5
|
|
0.10044 0.04346 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.04346 0.04397 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.80472 0.00000 0.00000 0.07756 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.80618 0.00000 0.00000 0.07650 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.80472 0.00000 0.00000 0.07756
|
|
0.00000 0.00000 0.07756 0.00000 0.00000 -1.26060 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07650 0.00000 0.00000 -1.26198 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07756 0.00000 0.00000 -1.26060
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.99090 -0.08694 -0.00381 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.08694 2.91152 0.01609 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00381 0.01609 0.00114 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 ...
|
|
0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 ...
|
|
0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 ...
|
|
... only 12 components have been written...
|
|
Atom # 5
|
|
1.68216 0.10840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.10840 0.00802 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.52484 0.00000 0.00000 0.13752 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.52802 0.00000 0.00000 0.14221 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.52484 0.00000 0.00000 0.13752
|
|
0.00000 0.00000 0.13752 0.00000 0.00000 0.03611 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.14221 0.00000 0.00000 0.03882 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.13752 0.00000 0.00000 0.03611
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY
|
|
0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.58533 0.00000 0.00000 0.00000 0.00000 0.41828 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.58533 0.00000 0.00000 0.00000 0.00000 0.41828
|
|
0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.41828 0.00000 0.00000 0.00000 0.00000 0.54401 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.41828 0.00000 0.00000 0.00000 0.00000 0.54401
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.09959 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.09959 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.17178 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.09959 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.17178
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 38.028E-13; max= 38.026E-11
|
|
reduced coordinates (array xred) for 5 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
0.500000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.500000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
5 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.78875125933635 1.78875125933635 1.78875125933635
|
|
3 1.78875125933635 0.00000000000000 0.00000000000000
|
|
4 0.00000000000000 1.78875125933635 0.00000000000000
|
|
5 0.00000000000000 0.00000000000000 1.78875125933635
|
|
|
|
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= 6.760500000000 6.760500000000 6.760500000000 bohr
|
|
= 3.577502518673 3.577502518673 3.577502518673 angstroms
|
|
prteigrs : about to open file t78o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.57565 Average Vxc (hartree)= -0.50844
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord)
|
|
-2.42121 -1.27215 -1.27215 -1.25236 -0.82025 -0.58174 -0.52752 -0.52752
|
|
-0.07384 -0.07384 -0.04745 0.16756 0.28417 0.28417 0.32375 0.32375
|
|
0.38778 0.43137 0.47466 0.47466 0.68805 0.68805 0.70696 0.76096
|
|
0.76096
|
|
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 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 : 4.00142951430994E+01
|
|
hartree : 1.97494698901370E+01
|
|
xc : -2.12207015723415E+01
|
|
Ewald energy : -1.22667940452101E+02
|
|
psp_core : 8.09723334916530E+00
|
|
local_psp : -7.04463119696818E+01
|
|
spherical_terms : 3.36789747275981E+00
|
|
internal : -1.43106058138963E+02
|
|
'-kT*entropy' : -1.45220580414232E-03
|
|
total_energy : -1.43107510344767E+02
|
|
total_energy_eV : -3.89415339724038E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.17118377341059E+01
|
|
Ewald energy : -1.22667940452101E+02
|
|
psp_core : 8.09723334916530E+00
|
|
xc_dc : -1.32218545211691E+01
|
|
spherical_terms : -3.60165880917754E+00
|
|
internal : -1.43106058167388E+02
|
|
'-kT*entropy' : -1.45220580414232E-03
|
|
total_energy_dc : -1.43107510373192E+02
|
|
total_energy_dc_eV : -3.89415339801387E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.22496961E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.22496961E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.22496961E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.4882E+02 GPa]
|
|
- sigma(1 1)= 9.48818658E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.48818658E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.48818658E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 5, nkpt: 4, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: 4.1, }
|
|
electrons: {nelect: 4.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67493254E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, 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)= 6.7605000 0.0000000 0.0000000 G(1)= 0.1479181 0.0000000 0.0000000
|
|
R(2)= 0.0000000 6.7605000 0.0000000 G(2)= 0.0000000 0.1479181 0.0000000
|
|
R(3)= 0.0000000 0.0000000 6.7605000 G(3)= 0.0000000 0.0000000 0.1479181
|
|
Unit cell volume ucvol= 3.0898433E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.30014
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 5.290640 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
|
|
ecut(hartree)= 4.100 => boxcut(ratio)= 2.27192
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 5.290640 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 25 bands with npw= 111 for ikpt= 1 by node 0
|
|
P newkpt: treating 25 bands with npw= 118 for ikpt= 2 by node 0
|
|
P newkpt: treating 25 bands with npw= 124 for ikpt= 3 by node 0
|
|
P newkpt: treating 25 bands with npw= 136 for ikpt= 4 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 117.926 117.783
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
=======================================================================
|
|
== Calculation of diagonal bare Coulomb interaction on ATOMIC orbitals
|
|
(it is assumed that the wavefunction for the first reference
|
|
energy in PAW atomic data is an atomic eigenvalue)
|
|
|
|
Max value of the radius in atomic data file = 2.4224
|
|
Max value of the mesh in atomic data file = 1505
|
|
PAW radius is = 2.3500
|
|
PAW value of the mesh for integration is = 1500
|
|
Integral of atomic wavefunction until rpaw = 0.8685
|
|
|
|
For an atomic wfn truncated at rmax = 2.4224
|
|
The norm of the wfn is = 0.8798
|
|
The bare interaction (no renormalization) = 15.8151 eV
|
|
The bare interaction (for a renorm. wfn ) = 20.4327 eV
|
|
( WARNING: The radial mesh in the atomic data file is cut at 2.42
|
|
Use XML atomic data files to compute the bare Coulomb interaction
|
|
on a true normalized atomic wavefunction )
|
|
|
|
For an atomic wfn truncated at rmax = 2.3500
|
|
The norm of the wfn is = 0.8685
|
|
The bare interaction (no renormalization) = 15.7021 eV
|
|
The bare interaction (for a renorm. wfn ) = 20.8160 eV
|
|
=======================================================================
|
|
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 15, nline: 5, wfoptalg: 10, }
|
|
tolerances: {tolwfr: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -143.10747732026 -1.431E+02 5.203E-03 1.059E-06
|
|
ETOT 2 -143.10751038338 -3.306E-05 6.842E-06 5.212E-07
|
|
ETOT 3 -143.10751037653 6.847E-09 1.680E-06 1.797E-07
|
|
ETOT 4 -143.10751037447 2.066E-09 1.113E-06 7.042E-08
|
|
ETOT 5 -143.10751037380 6.675E-10 2.548E-07 3.418E-08
|
|
ETOT 6 -143.10751037375 4.800E-11 1.725E-07 3.156E-08
|
|
ETOT 7 -143.10751037378 -3.163E-11 3.944E-08 3.316E-08
|
|
ETOT 8 -143.10751037381 -2.368E-11 2.775E-08 3.439E-08
|
|
ETOT 9 -143.10751037382 -1.378E-11 6.367E-09 3.523E-08
|
|
ETOT 10 -143.10751037327 5.481E-10 4.542E-09 3.827E-10
|
|
ETOT 11 -143.10751037325 2.493E-11 1.044E-09 3.079E-10
|
|
ETOT 12 -143.10751037329 -4.709E-11 7.441E-10 4.495E-10
|
|
ETOT 13 -143.10751037319 1.013E-10 1.702E-10 1.629E-11
|
|
ETOT 14 -143.10751037320 -7.674E-12 1.220E-10 4.039E-11
|
|
ETOT 15 -143.10751037320 -1.734E-12 2.788E-11 4.674E-11
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.22496363E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.22496363E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.22496363E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 15 was not enough SCF cycles to converge;
|
|
maximum residual= 2.788E-11 exceeds tolwfr= 1.000E-12
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 6.7605000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 6.7605000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 6.7605000, ]
|
|
lattice_lengths: [ 6.76050, 6.76050, 6.76050, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.0898433E+02
|
|
convergence: {deltae: -1.734E-12, res2: 4.674E-11, residm: 2.788E-11, diffor: null, }
|
|
etotal : -1.43107510E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.75650397E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.22496363E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.22496363E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.22496363E-02, ]
|
|
pressure_GPa: -9.4882E+02
|
|
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 2.35000 13.74357955
|
|
2 1.92520 6.24939576
|
|
3 1.41000 3.46540577
|
|
4 1.41000 3.46540577
|
|
5 1.41000 3.46540577
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 4.079520328506856
|
|
Compensation charge over fft grid = 4.079147267254641
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
-1.71467 0.39935 -2.31208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.39935 0.15598 -1.43580 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.31208 -1.43580 15.31555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 ...
|
|
0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 ...
|
|
0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 ...
|
|
... only 12 components have been written...
|
|
Atom # 5
|
|
0.10044 0.04346 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.04346 0.04397 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.80472 0.00000 0.00000 0.07756 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.80618 0.00000 0.00000 0.07650 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.80472 0.00000 0.00000 0.07756
|
|
0.00000 0.00000 0.07756 0.00000 0.00000 -1.26060 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07650 0.00000 0.00000 -1.26198 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07756 0.00000 0.00000 -1.26060
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.99090 -0.08694 -0.00381 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.08694 2.91152 0.01609 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00381 0.01609 0.00114 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 ...
|
|
0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 ...
|
|
0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 ...
|
|
... only 12 components have been written...
|
|
Atom # 5
|
|
1.68216 0.10840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.10840 0.00802 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.52484 0.00000 0.00000 0.13752 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.52802 0.00000 0.00000 0.14221 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.52484 0.00000 0.00000 0.13752
|
|
0.00000 0.00000 0.13752 0.00000 0.00000 0.03611 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.14221 0.00000 0.00000 0.03882 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.13752 0.00000 0.00000 0.03611
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY
|
|
0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.58533 0.00000 0.00000 0.00000 0.00000 0.41828 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.58533 0.00000 0.00000 0.00000 0.00000 0.41828
|
|
0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.41828 0.00000 0.00000 0.00000 0.00000 0.54401 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.41828 0.00000 0.00000 0.00000 0.00000 0.54401
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.09959 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.09959 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.17178 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.09959 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.17178
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 56.727E-14; max= 27.882E-12
|
|
reduced coordinates (array xred) for 5 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
0.500000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.500000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.000000000000 0.000000000000
|
|
5 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.78875125933635 1.78875125933635 1.78875125933635
|
|
3 1.78875125933635 0.00000000000000 0.00000000000000
|
|
4 0.00000000000000 1.78875125933635 0.00000000000000
|
|
5 0.00000000000000 0.00000000000000 1.78875125933635
|
|
|
|
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= 6.760500000000 6.760500000000 6.760500000000 bohr
|
|
= 3.577502518673 3.577502518673 3.577502518673 angstroms
|
|
prteigrs : about to open file t78o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.57565 Average Vxc (hartree)= -0.50844
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord)
|
|
-2.42121 -1.27215 -1.27215 -1.25236 -0.82025 -0.58174 -0.52752 -0.52752
|
|
-0.07385 -0.07385 -0.04745 0.16756 0.28417 0.28417 0.32375 0.32375
|
|
0.38778 0.43137 0.47466 0.47466 0.68805 0.68805 0.70696 0.76097
|
|
0.76097
|
|
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 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: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.00142919939993E+01
|
|
hartree : 1.97494848200987E+01
|
|
xc : -2.12207038213610E+01
|
|
Ewald energy : -1.22667940452101E+02
|
|
psp_core : 8.09723334916530E+00
|
|
local_psp : -7.04463290240100E+01
|
|
spherical_terms : 3.36789315987996E+00
|
|
internal : -1.43106069974329E+02
|
|
'-kT*entropy' : -1.45221491521460E-03
|
|
total_energy : -1.43107522189244E+02
|
|
total_energy_eV : -3.89415371954499E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.17118228973288E+01
|
|
Ewald energy : -1.22667940452101E+02
|
|
psp_core : 8.09723334916530E+00
|
|
xc_dc : -1.32218687231272E+01
|
|
spherical_terms : -3.60165943489441E+00
|
|
internal : -1.43106058158286E+02
|
|
'-kT*entropy' : -1.45221491521460E-03
|
|
total_energy_dc : -1.43107510373202E+02
|
|
total_energy_dc_eV : -3.89415339801412E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.22496363E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.22496363E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.22496363E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.4882E+02 GPa]
|
|
- sigma(1 1)= 9.48816897E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.48816897E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.48816897E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 5, nkpt: 4, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: 4.1, }
|
|
electrons: {nelect: 4.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67493254E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 6.7605000 0.0000000 0.0000000 G(1)= 0.1479181 0.0000000 0.0000000
|
|
R(2)= 0.0000000 6.7605000 0.0000000 G(2)= 0.0000000 0.1479181 0.0000000
|
|
R(3)= 0.0000000 0.0000000 6.7605000 G(3)= 0.0000000 0.0000000 0.1479181
|
|
Unit cell volume ucvol= 3.0898433E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.30014
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 5.290640 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
|
|
ecut(hartree)= 4.100 => boxcut(ratio)= 2.27192
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 5.290640 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t78o_DS2_WFK
|
|
P newkpt: treating 25 bands with npw= 111 for ikpt= 1 by node 0
|
|
P newkpt: treating 25 bands with npw= 118 for ikpt= 2 by node 0
|
|
P newkpt: treating 25 bands with npw= 124 for ikpt= 3 by node 0
|
|
P newkpt: treating 25 bands with npw= 136 for ikpt= 4 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 117.926 117.783
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
=======================================================================
|
|
== Calculation of diagonal bare Coulomb interaction on ATOMIC orbitals
|
|
(it is assumed that the wavefunction for the first reference
|
|
energy in PAW atomic data is an atomic eigenvalue)
|
|
|
|
Max value of the radius in atomic data file = 2.4224
|
|
Max value of the mesh in atomic data file = 1505
|
|
PAW radius is = 2.3500
|
|
PAW value of the mesh for integration is = 1500
|
|
Integral of atomic wavefunction until rpaw = 0.8685
|
|
|
|
For an atomic wfn truncated at rmax = 2.4224
|
|
The norm of the wfn is = 0.8798
|
|
The bare interaction (no renormalization) = 15.8151 eV
|
|
The bare interaction (for a renorm. wfn ) = 20.4327 eV
|
|
( WARNING: The radial mesh in the atomic data file is cut at 2.42
|
|
Use XML atomic data files to compute the bare Coulomb interaction
|
|
on a true normalized atomic wavefunction )
|
|
|
|
For an atomic wfn truncated at rmax = 2.3500
|
|
The norm of the wfn is = 0.8685
|
|
The bare interaction (no renormalization) = 15.7021 eV
|
|
The bare interaction (for a renorm. wfn ) = 20.8160 eV
|
|
=======================================================================
|
|
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 15, nline: 5, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-13, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -143.10751037319 -1.431E+02 2.017E-11 7.330E-12
|
|
ETOT 2 -143.10751037319 1.450E-12 1.401E-11 5.993E-13
|
|
ETOT 3 -143.10751037319 2.842E-14 9.817E-12 4.198E-14
|
|
|
|
At SCF step 3 nres2 = 4.20E-14 < tolvrs= 1.00E-13 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.22496984E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.22496984E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.22496984E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 6.7605000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 6.7605000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 6.7605000, ]
|
|
lattice_lengths: [ 6.76050, 6.76050, 6.76050, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.0898433E+02
|
|
convergence: {deltae: 2.842E-14, res2: 4.198E-14, residm: 9.817E-12, diffor: null, }
|
|
etotal : -1.43107510E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 5.75649578E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.22496984E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.22496984E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.22496984E-02, ]
|
|
pressure_GPa: -9.4882E+02
|
|
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 2.35000 13.74358045
|
|
2 1.92520 6.24939511
|
|
3 1.41000 3.46540631
|
|
4 1.41000 3.46540631
|
|
5 1.41000 3.46540631
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 4.079519033512431
|
|
Compensation charge over fft grid = 4.079147785708842
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
-1.71467 0.39935 -2.31208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.39935 0.15598 -1.43580 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.31208 -1.43580 15.31555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 ...
|
|
0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 ...
|
|
0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 ...
|
|
... only 12 components have been written...
|
|
Atom # 5
|
|
0.10044 0.04346 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.04346 0.04397 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.80472 0.00000 0.00000 0.07756 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.80618 0.00000 0.00000 0.07650 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.80472 0.00000 0.00000 0.07756
|
|
0.00000 0.00000 0.07756 0.00000 0.00000 -1.26060 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07650 0.00000 0.00000 -1.26198 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07756 0.00000 0.00000 -1.26060
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.99090 -0.08694 -0.00381 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.08694 2.91152 0.01609 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00381 0.01609 0.00114 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 ...
|
|
0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 ...
|
|
0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 ...
|
|
... only 12 components have been written...
|
|
Atom # 5
|
|
1.68216 0.10840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.10840 0.00802 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.52484 0.00000 0.00000 0.13752 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.52802 0.00000 0.00000 0.14221 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.52484 0.00000 0.00000 0.13752
|
|
0.00000 0.00000 0.13752 0.00000 0.00000 0.03611 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.14221 0.00000 0.00000 0.03882 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.13752 0.00000 0.00000 0.03611
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY
|
|
0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.58533 0.00000 0.00000 0.00000 0.00000 0.41828 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.58533 0.00000 0.00000 0.00000 0.00000 0.41828
|
|
0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.41828 0.00000 0.00000 0.00000 0.00000 0.54401 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.41828 0.00000 0.00000 0.00000 0.00000 0.54401
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.09959 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.09959 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.17178 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.09959 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.17178
|
|
|
|
|
|
|
|
|
|
======================================================================================
|
|
|
|
== Start computation of Projected Local Orbitals Wannier functions == -1
|
|
|
|
== Lower and upper values of the selected bands 12 25
|
|
== Number of atoms 1
|
|
== Atoms selected 1
|
|
== Nb of angular momenta used for each atom 1
|
|
== Value of the angular momenta for atom 1 is : 2
|
|
== Value of the projectors for atom 1 is : 7
|
|
|
|
== For each k-point of the path, gives the eigenvalues (in eV) of the Hamiltonian in the Wannier basis
|
|
|
|
(The band structure is shifted by fermie = 15.6640 eV )
|
|
|
|
Wannier band structure for atom 1
|
|
1 -1.646 -1.646 3.514 4.044 4.044
|
|
2 0.862 2.652 2.817 3.626 4.760
|
|
3 -1.943 -0.389 0.505 3.068 3.068
|
|
4 -4.108 -4.108 -1.964 -1.964 -1.964
|
|
|
|
Print the psichi coefficients in data.plowann
|
|
|
|
======================================================================
|
|
Calculating and writing out Kohn-Sham electronic Structure file
|
|
Using conjugate gradient wavefunctions and energies (kssform=3)
|
|
number of Gamma centered plane waves 251
|
|
number of Gamma centered shells 15
|
|
number of bands 25
|
|
maximum angular momentum components 3
|
|
Conjugate gradient eigenvalues
|
|
k eigenvalues [Hartree]
|
|
1 -2.4212 -1.2722 -1.2722 -1.2524 -0.8202 -0.5817 -0.5275 -0.5275 -0.0738
|
|
-0.0738 -0.0475 0.1676 0.2842 0.2842 0.3237 0.3237 0.3878 0.4314
|
|
0.4747 0.4747 0.6881 0.6881 0.7070 0.7610 0.7610
|
|
2 -2.4251 -1.3233 -1.3059 -1.2872 -0.8218 -0.5751 -0.5674 -0.5360 -0.0869
|
|
-0.0765 -0.0690 0.1550 0.2336 0.2585 0.2916 0.3081 0.3747 0.3931
|
|
0.4131 0.4369 0.6337 0.6785 0.6871 0.7186 0.7765
|
|
3 -2.4272 -1.3490 -1.3490 -1.3056 -0.8221 -0.5754 -0.5754 -0.5614 -0.1059
|
|
-0.1059 -0.0746 0.1207 0.2116 0.2865 0.2865 0.3388 0.3668 0.3668
|
|
0.4303 0.4438 0.5237 0.5717 0.6599 0.7217 0.7217
|
|
4 -2.4325 -1.3849 -1.3849 -1.3849 -0.8270 -0.5863 -0.5863 -0.5863 -0.1235
|
|
-0.1235 -0.1235 0.0682 0.2231 0.2231 0.2231 0.3552 0.3552 0.4218
|
|
0.4218 0.4218 0.5420 0.5420 0.5780 0.5780 0.5780
|
|
Test on the normalization of the wavefunctions
|
|
min sum_G |a(n,k,G)| = 1.000000
|
|
max sum_G |a(n,k,G)| = 1.000000
|
|
Test on the orthogonalization of the wavefunctions
|
|
min sum_G a(n,k,G)a(n',k,G) = 0.000000
|
|
max sum_G a(n,k,G)a(n',k,G) = 0.000000
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 98.174E-15; max= 98.171E-13
|
|
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 1.78875125933635 1.78875125933635 1.78875125933635
|
|
3 1.78875125933635 0.00000000000000 0.00000000000000
|
|
4 0.00000000000000 1.78875125933635 0.00000000000000
|
|
5 0.00000000000000 0.00000000000000 1.78875125933635
|
|
|
|
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= 6.760500000000 6.760500000000 6.760500000000 bohr
|
|
= 3.577502518673 3.577502518673 3.577502518673 angstroms
|
|
prteigrs : about to open file t78o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.57565 Average Vxc (hartree)= -0.50844
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord)
|
|
-2.42121 -1.27215 -1.27215 -1.25236 -0.82025 -0.58174 -0.52752 -0.52752
|
|
-0.07384 -0.07384 -0.04745 0.16756 0.28417 0.28417 0.32375 0.32375
|
|
0.38778 0.43137 0.47466 0.47466 0.68805 0.68805 0.70696 0.76096
|
|
0.76096
|
|
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 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: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.00142951886032E+01
|
|
hartree : 1.97494694982087E+01
|
|
xc : -2.12207015490212E+01
|
|
Ewald energy : -1.22667940452101E+02
|
|
psp_core : 8.09723334916530E+00
|
|
local_psp : -7.04463114535226E+01
|
|
spherical_terms : 3.36789723908363E+00
|
|
internal : -1.43106058179584E+02
|
|
'-kT*entropy' : -1.45220554534363E-03
|
|
total_energy : -1.43107510385129E+02
|
|
total_energy_eV : -3.89415339833869E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.17118380442803E+01
|
|
Ewald energy : -1.22667940452101E+02
|
|
psp_core : 8.09723334916530E+00
|
|
xc_dc : -1.32218541366817E+01
|
|
spherical_terms : -3.60165888374865E+00
|
|
internal : -1.43106058167647E+02
|
|
'-kT*entropy' : -1.45220554534363E-03
|
|
total_energy_dc : -1.43107510373192E+02
|
|
total_energy_dc_eV : -3.89415339801386E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.22496984E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.22496984E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.22496984E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.4882E+02 GPa]
|
|
- sigma(1 1)= 9.48818726E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.48818726E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.48818726E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 5, nkpt: 4, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: 4.1, }
|
|
electrons: {nelect: 4.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67493254E-03, }
|
|
meta: {optdriver: 3, gwcalctyp: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
|
|
|
|
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)
|
|
|
|
SCREENING: Calculation of the susceptibility and dielectric matrices
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
|
|
cRPA Calculation: The calculation of the polarisability is constrained (ucrpa/=0)
|
|
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 6.7605000 0.0000000 0.0000000 G(1)= 0.1479181 0.0000000 0.0000000
|
|
R(2)= 0.0000000 6.7605000 0.0000000 G(2)= 0.0000000 0.1479181 0.0000000
|
|
R(3)= 0.0000000 0.0000000 6.7605000 G(3)= 0.0000000 0.0000000 0.1479181
|
|
Unit cell volume ucvol= 3.0898433E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 4
|
|
Reduced coordinates and weights :
|
|
|
|
1) 1.66666667E-01 1.66666667E-01 1.66666667E-01 0.29630
|
|
2) 5.00000000E-01 1.66666667E-01 1.66666667E-01 0.44444
|
|
3) 5.00000000E-01 5.00000000E-01 1.66666667E-01 0.22222
|
|
4) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.03704
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 27 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 4
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
|
|
2) -3.33333333E-01 -3.33333333E-01 -3.33333333E-01 0.29630
|
|
3) -3.33333333E-01 0.00000000E+00 -3.33333333E-01 0.44444
|
|
4) 0.00000000E+00 -3.33333333E-01 0.00000000E+00 0.22222
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 27 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 12x 12x 12
|
|
total number of points = 1728
|
|
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
=======================================================================
|
|
== Calculation of diagonal bare Coulomb interaction on ATOMIC orbitals
|
|
(it is assumed that the wavefunction for the first reference
|
|
energy in PAW atomic data is an atomic eigenvalue)
|
|
|
|
Max value of the radius in atomic data file = 2.4224
|
|
Max value of the mesh in atomic data file = 1505
|
|
PAW radius is = 2.3500
|
|
PAW value of the mesh for integration is = 1500
|
|
Integral of atomic wavefunction until rpaw = 0.8685
|
|
|
|
For an atomic wfn truncated at rmax = 2.4224
|
|
The norm of the wfn is = 0.8798
|
|
The bare interaction (no renormalization) = 15.8151 eV
|
|
The bare interaction (for a renorm. wfn ) = 20.4327 eV
|
|
( WARNING: The radial mesh in the atomic data file is cut at 2.42
|
|
Use XML atomic data files to compute the bare Coulomb interaction
|
|
on a true normalized atomic wavefunction )
|
|
|
|
For an atomic wfn truncated at rmax = 2.3500
|
|
The norm of the wfn is = 0.8685
|
|
The bare interaction (no renormalization) = 15.7021 eV
|
|
The bare interaction (for a renorm. wfn ) = 20.8160 eV
|
|
=======================================================================
|
|
|
|
====================================
|
|
==== Info on PAW TABulated data ====
|
|
====================================
|
|
|
|
|
|
******************************
|
|
**** Atom type 1 ****
|
|
******************************
|
|
Number of (n,l) elements ....................... 8
|
|
Number of (l,m,n) elements ..................... 22
|
|
Number of (i,j) elements (packed form) ......... 36
|
|
Max L+1 leading to non-zero Gaunt .............. 5
|
|
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 5
|
|
lmn2_size ...................................... 253
|
|
lmnmix_sz ...................................... 253
|
|
Size of radial mesh ............................ 1505
|
|
Size of radial mesh for partial waves........... 1505
|
|
Size of radial mesh for [pseudo] core density... 1505
|
|
Size of radial mesh for [pseudo] kin core density 0
|
|
Size of radial mesh for pseudo valence density.. 0
|
|
No of Q-points for tcorespl/tvalespl/tcoretauspl 3001
|
|
No of Q-points for the radial shape functions .. 0
|
|
Radial shape function type ..................... 2
|
|
shape_lambda ................................... -1
|
|
Use pseudized core density ..................... 0
|
|
Option for the use of hat density in XC terms .. 1
|
|
Use DFT+U ...................................... 1
|
|
L on which U is applied ........................ 2
|
|
Use Local Exact exchange ....................... 0
|
|
Number of (i,j) elements for PAW+U or EXX ..... 3
|
|
Number of projectors on which U or EXX acts .... 2
|
|
Option interaction for PAW+U (double-counting).. 3
|
|
Use potential zero ............................. 0
|
|
Use spin-orbit coupling ........................ 0
|
|
Has Fock ...................................... 0
|
|
Has kij ...................................... 0
|
|
Has tproj ...................................... 0
|
|
Has tvale ...................................... 0
|
|
Has coretau .................................... 0
|
|
Has vhtnzc ..................................... 2
|
|
Has vhnzc ...................................... 2
|
|
Has vminushalf ................................. 0
|
|
Has nabla ...................................... 2
|
|
Has nablaphi ................................... 0
|
|
Has shapefuncg ................................. 0
|
|
Has wvl ........................................ 0
|
|
beta ............................................ -2.88421672E+01
|
|
1/q d(tNcore(q))/dq for q=0 ..................... 0.00000000E+00
|
|
d^2(tNcore(q))/dq^2 for q=0 ..................... 0.00000000E+00
|
|
1/q d(tNvale(q))/dq for q=0 ..................... 0.00000000E+00
|
|
XC energy for the core density .................. -3.29033209E+01
|
|
Lamb shielding due to core density .............. 0.00000000E+00
|
|
Radius of the PAW sphere ........................ 2.35000000E+00
|
|
Compensation charge radius (if >rshp, g(r)=0) ... 2.00701120E+00
|
|
Sigma parameter in gaussian shape function ...... 1.00000000E+99
|
|
Value of the U parameter [eV] ................... 0.00000000E+00
|
|
Value of the J parameter [eV] ................... 0.00000000E+00
|
|
|
|
******************************
|
|
**** Atom type 2 ****
|
|
******************************
|
|
Number of (n,l) elements ....................... 6
|
|
Number of (l,m,n) elements ..................... 18
|
|
Number of (i,j) elements (packed form) ......... 21
|
|
Max L+1 leading to non-zero Gaunt .............. 5
|
|
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 5
|
|
lmn2_size ...................................... 171
|
|
lmnmix_sz ...................................... 171
|
|
Size of radial mesh ............................ 1068
|
|
Size of radial mesh for partial waves........... 1068
|
|
Size of radial mesh for [pseudo] core density... 1068
|
|
Size of radial mesh for [pseudo] kin core density 0
|
|
Size of radial mesh for pseudo valence density.. 0
|
|
No of Q-points for tcorespl/tvalespl/tcoretauspl 3001
|
|
No of Q-points for the radial shape functions .. 0
|
|
Radial shape function type ..................... 2
|
|
shape_lambda ................................... -1
|
|
Use pseudized core density ..................... 1
|
|
Option for the use of hat density in XC terms .. 1
|
|
Use DFT+U ...................................... 0
|
|
Use Local Exact exchange ....................... 0
|
|
Use potential zero ............................. 0
|
|
Use spin-orbit coupling ........................ 0
|
|
Has Fock ...................................... 0
|
|
Has kij ...................................... 0
|
|
Has tproj ...................................... 0
|
|
Has tvale ...................................... 0
|
|
Has coretau .................................... 0
|
|
Has vhtnzc ..................................... 2
|
|
Has vhnzc ...................................... 2
|
|
Has vminushalf ................................. 0
|
|
Has nabla ...................................... 2
|
|
Has nablaphi ................................... 0
|
|
Has shapefuncg ................................. 0
|
|
Has wvl ........................................ 0
|
|
beta ............................................ -1.87106531E+01
|
|
1/q d(tNcore(q))/dq for q=0 ..................... -1.42360757E+00
|
|
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
|
|
1/q d(tNvale(q))/dq for q=0 ..................... 0.00000000E+00
|
|
XC energy for the core density .................. -9.52267377E+01
|
|
Lamb shielding due to core density .............. 0.00000000E+00
|
|
Radius of the PAW sphere ........................ 1.92519986E+00
|
|
Compensation charge radius (if >rshp, g(r)=0) ... 1.81361893E+00
|
|
Sigma parameter in gaussian shape function ...... 1.00000000E+99
|
|
|
|
******************************
|
|
**** Atom type 3 ****
|
|
******************************
|
|
Number of (n,l) elements ....................... 4
|
|
Number of (l,m,n) elements ..................... 8
|
|
Number of (i,j) elements (packed form) ......... 10
|
|
Max L+1 leading to non-zero Gaunt .............. 3
|
|
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 3
|
|
lmn2_size ...................................... 36
|
|
lmnmix_sz ...................................... 36
|
|
Size of radial mesh ............................ 350
|
|
Size of radial mesh for partial waves........... 350
|
|
Size of radial mesh for [pseudo] core density... 350
|
|
Size of radial mesh for [pseudo] kin core density 0
|
|
Size of radial mesh for pseudo valence density.. 0
|
|
No of Q-points for tcorespl/tvalespl/tcoretauspl 3001
|
|
No of Q-points for the radial shape functions .. 0
|
|
Radial shape function type ..................... 2
|
|
shape_lambda ................................... -1
|
|
Use pseudized core density ..................... 1
|
|
Option for the use of hat density in XC terms .. 1
|
|
Use DFT+U ...................................... 0
|
|
Use Local Exact exchange ....................... 0
|
|
Use potential zero ............................. 0
|
|
Use spin-orbit coupling ........................ 0
|
|
Has Fock ...................................... 0
|
|
Has kij ...................................... 0
|
|
Has tproj ...................................... 0
|
|
Has tvale ...................................... 0
|
|
Has coretau .................................... 0
|
|
Has vhtnzc ..................................... 2
|
|
Has vhnzc ...................................... 2
|
|
Has vminushalf ................................. 0
|
|
Has nabla ...................................... 2
|
|
Has nablaphi ................................... 0
|
|
Has shapefuncg ................................. 0
|
|
Has wvl ........................................ 0
|
|
beta ............................................ -9.16767837E+00
|
|
1/q d(tNcore(q))/dq for q=0 ..................... -4.39028038E-03
|
|
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
|
|
1/q d(tNvale(q))/dq for q=0 ..................... 0.00000000E+00
|
|
XC energy for the core density .................. -4.21978264E+00
|
|
Lamb shielding due to core density .............. 0.00000000E+00
|
|
Radius of the PAW sphere ........................ 1.41000013E+00
|
|
Compensation charge radius (if >rshp, g(r)=0) ... 1.41000013E+00
|
|
Sigma parameter in gaussian shape function ...... 1.00000000E+99
|
|
|
|
- screening: taking advantage of time-reversal symmetry
|
|
- Maximum band index for partially occupied states nbvw = 25
|
|
- Remaining bands to be divided among processors nbcw = 0
|
|
- Number of bands treated by each node ~0
|
|
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close...
|
|
Compensation charge over spherical meshes = 4.079518930151902
|
|
Compensation charge over fft grid = 4.079147785708842
|
|
|
|
|
|
Total number of electrons per unit cell = 41.0000 (Spherical mesh), 40.9996 (FFT mesh)
|
|
average of density, n = 0.132693
|
|
r_s = 1.2162
|
|
omega_plasma = 35.1382 [eV]
|
|
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
-1.71467 0.39935 -2.31208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.39935 0.15598 -1.43580 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.31208 -1.43580 15.31555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 ...
|
|
0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 ...
|
|
0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 ...
|
|
... only 12 components have been written...
|
|
Atom # 5
|
|
0.10044 0.04346 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.04346 0.04397 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.80472 0.00000 0.00000 0.07756 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.80618 0.00000 0.00000 0.07650 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.80472 0.00000 0.00000 0.07756
|
|
0.00000 0.00000 0.07756 0.00000 0.00000 -1.26060 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07650 0.00000 0.00000 -1.26198 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07756 0.00000 0.00000 -1.26060
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.99090 -0.08694 -0.00381 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.08694 2.91152 0.01609 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00381 0.01609 0.00114 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 ...
|
|
0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 ...
|
|
0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 ...
|
|
... only 12 components have been written...
|
|
Atom # 5
|
|
1.68216 0.10840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.10840 0.00802 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.52484 0.00000 0.00000 0.13752 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.52802 0.00000 0.00000 0.14221 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.52484 0.00000 0.00000 0.13752
|
|
0.00000 0.00000 0.13752 0.00000 0.00000 0.03611 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.14221 0.00000 0.00000 0.03882 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.13752 0.00000 0.00000 0.03611
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY
|
|
0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.58533 0.00000 0.00000 0.00000 0.00000 0.41828 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.58533 0.00000 0.00000 0.00000 0.00000 0.41828
|
|
0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.41828 0.00000 0.00000 0.00000 0.00000 0.54401 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.41828 0.00000 0.00000 0.00000 0.00000 0.54401
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.09959 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.09959 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.17178 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.09959 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.17178
|
|
|
|
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 2.000000E+00 0.000000E+00
|
|
3 4.000000E+00 0.000000E+00
|
|
4 6.000000E+00 0.000000E+00
|
|
|
|
== Lower and upper values of the selected bands 12 25
|
|
== Number of atoms 1
|
|
== Atoms selected 1
|
|
== Nb of angular momenta used for each atom 1
|
|
== Value of the angular momenta for atom 1 is : 2
|
|
== Value of the projectors for atom 1 is : 7
|
|
|
|
== Lower and upper values of the selected bands 12 25
|
|
== Number of atoms 1
|
|
== Atoms selected 1
|
|
== Nb of angular momenta used for each atom 1
|
|
== Value of the angular momenta for atom 1 is : 2
|
|
== Value of the projectors for atom 1 is : 7
|
|
Reading of the Wannier weights from data.plowann
|
|
|
|
== Lower and upper values of the selected bands 12 25
|
|
== Number of atoms 1
|
|
== Atoms selected 1
|
|
== Nb of angular momenta used for each atom 1
|
|
== Value of the angular momenta for atom 1 is : 2
|
|
== Value of the projectors for atom 1 is : 7
|
|
Reconstruction of the full Brillouin Zone using data.plowann in the IBZ
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
2 0.000 -4.144 0.903 0.002 0.002 0.002 0.002 -1.486 0.135
|
|
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
|
|
chi0(G,G') at the 2 th omega 2.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
2 0.000 -4.338 0.853 0.021 0.021 0.021 0.021 -1.575 0.100
|
|
0.000 -0.052 -0.011 0.006 0.006 0.006 0.006 -0.022 -0.008
|
|
|
|
chi0(G,G') at the 3 th omega 4.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
2 0.000 -5.397 0.394 0.220 0.220 0.220 0.220 -2.059 -0.137
|
|
0.000 -0.323 -0.243 0.121 0.121 0.121 0.121 -0.144 -0.111
|
|
|
|
chi0(G,G') at the 4 th omega 6.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
2 -0.000 -5.923 0.175 -0.343 -0.343 -0.343 -0.343 -3.000 -1.040
|
|
0.000 -0.871 -0.194 -0.305 -0.305 -0.305 -0.305 -0.520 -0.327
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 3.5415
|
|
dielectric constant without local fields = 3.6728
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 6.98 [%]
|
|
Heads and wings of the symmetrical epsilon^-1(G,G')
|
|
|
|
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.282 0.003 -0.003 0.005 -0.005 0.008 -0.008 0.013 -0.013
|
|
-0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.282 0.003 -0.003 0.005 -0.005 0.008 -0.008 0.013 -0.013
|
|
-0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 2.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.266 0.003 -0.003 0.005 -0.005 0.008 -0.008 0.013 -0.013
|
|
-0.003 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.266 0.003 -0.003 0.005 -0.005 0.008 -0.008 0.013 -0.013
|
|
-0.003 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 3 th omega 4.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.203 0.003 -0.003 0.006 -0.006 0.009 -0.009 0.015 -0.015
|
|
-0.010 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.203 0.003 -0.003 0.006 -0.006 0.009 -0.009 0.015 -0.015
|
|
-0.010 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
|
|
|
|
Upper and lower wings at the 4 th omega 6.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.182 -0.002 0.002 -0.005 0.005 -0.007 0.007 0.014 -0.014
|
|
-0.046 0.000 -0.000 0.001 -0.001 0.001 -0.001 0.001 -0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
0.182 -0.002 0.002 -0.005 0.005 -0.007 0.007 0.014 -0.014
|
|
-0.046 0.000 -0.000 0.001 -0.001 0.001 -0.001 0.001 -0.001
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 q = (-0.333333,-0.333333,-0.333333) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.779 -2.522 -1.626 -2.532 -1.641 -2.535 -1.647 -1.913 -0.581
|
|
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
2 -2.522 -5.655 -0.646 -1.677 -0.744 -1.671 -0.740 -2.543 0.021
|
|
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 2 th omega 2.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.653 -2.224 -1.424 -2.236 -1.443 -2.239 -1.451 -1.670 -0.466
|
|
-0.320 -0.242 -0.149 -0.243 -0.150 -0.243 -0.151 -0.209 -0.062
|
|
|
|
2 -2.224 -5.557 -0.460 -1.335 -0.501 -1.328 -0.497 -2.363 0.135
|
|
-0.242 -0.259 -0.132 -0.200 -0.118 -0.200 -0.118 -0.196 -0.053
|
|
|
|
chi0(G,G') at the 3 th omega 4.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -10.129 -5.549 -3.438 -5.559 -3.455 -5.563 -3.461 -4.617 -1.369
|
|
-1.618 -1.239 -0.754 -1.241 -0.757 -1.241 -0.757 -1.092 -0.366
|
|
|
|
2 -5.549 -8.452 -2.053 -3.982 -2.097 -3.970 -2.087 -4.718 -0.658
|
|
-1.239 -1.801 -1.070 -0.637 -0.381 -0.636 -0.381 -1.262 -0.590
|
|
|
|
chi0(G,G') at the 4 th omega 6.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.822 -2.043 -0.180 -2.058 -0.192 -2.071 -0.208 -0.818 1.770
|
|
-4.122 -1.821 -1.345 -1.825 -1.349 -1.826 -1.351 -0.704 -0.202
|
|
|
|
2 -2.043 -7.230 0.288 -1.578 0.256 -1.566 0.268 -2.782 1.355
|
|
-1.821 -2.169 -1.255 -1.107 -0.922 -1.105 -0.920 -1.413 -0.841
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 11.15 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 q = (-0.333333, 0.000000,-0.333333) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -6.455 -2.975 -1.959 -2.849 -2.849 -2.966 -1.955 -1.967 -1.068
|
|
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
|
|
|
|
2 -2.975 -6.629 -0.971 -1.778 -1.778 -2.419 -1.086 -2.647 -0.709
|
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 2 th omega 2.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -8.564 -4.647 -3.104 -4.189 -4.189 -4.631 -3.095 -3.036 -1.831
|
|
-0.666 -0.538 -0.381 -0.427 -0.427 -0.536 -0.380 -0.340 -0.252
|
|
|
|
2 -4.647 -8.249 -1.981 -2.875 -2.875 -3.794 -2.008 -3.620 -1.401
|
|
-0.538 -0.516 -0.337 -0.355 -0.355 -0.444 -0.304 -0.312 -0.231
|
|
|
|
chi0(G,G') at the 3 th omega 4.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -8.608 -3.639 -2.491 -3.680 -3.680 -3.633 -2.485 -2.542 -1.289
|
|
-2.695 -2.039 -1.205 -1.993 -1.993 -2.038 -1.204 -1.682 -0.912
|
|
|
|
2 -3.639 -7.448 -1.207 -1.936 -1.936 -2.854 -1.369 -2.845 -0.834
|
|
-2.039 -1.931 -1.074 -1.543 -1.543 -1.531 -0.848 -1.543 -0.793
|
|
|
|
chi0(G,G') at the 4 th omega 6.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.205 -1.422 0.061 -1.280 -1.280 -1.398 0.065 -0.788 0.658
|
|
-1.435 -0.838 -0.520 -0.723 -0.723 -0.837 -0.519 -0.427 -0.106
|
|
|
|
2 -1.422 -7.187 0.771 -0.550 -0.550 -1.416 0.527 -1.954 0.659
|
|
-0.838 -1.708 -0.658 -0.447 -0.447 -0.330 -0.160 -0.922 -0.341
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 14.02 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 4 q = ( 0.000000,-0.333333, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.763 -2.655 -2.655 -2.705 -1.772 -2.631 -2.631 -2.033 -1.051
|
|
0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 -2.655 -5.901 -0.923 -1.844 -1.018 -1.381 -1.381 -2.793 -0.258
|
|
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000
|
|
|
|
chi0(G,G') at the 2 th omega 2.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.356 -1.298 -1.298 -0.531 0.232 -1.267 -1.267 -0.756 0.205
|
|
-0.515 -0.277 -0.277 -0.425 -0.351 -0.276 -0.276 -0.261 -0.213
|
|
|
|
2 -1.298 -5.282 -0.218 -0.672 0.085 -0.568 -0.568 -2.215 0.381
|
|
-0.277 -0.209 -0.159 -0.238 -0.190 -0.142 -0.142 -0.165 -0.113
|
|
|
|
chi0(G,G') at the 3 th omega 4.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.763 -2.149 -2.149 -1.373 -0.441 -2.274 -2.274 -1.559 -0.153
|
|
-6.213 -4.071 -4.071 -5.133 -2.930 -3.922 -3.922 -3.568 -2.005
|
|
|
|
2 -2.149 -6.149 -0.461 -1.367 -0.382 -1.577 -1.577 -2.768 0.432
|
|
-4.071 -3.071 -2.846 -3.383 -1.929 -2.338 -2.338 -2.634 -1.383
|
|
|
|
chi0(G,G') at the 4 th omega 6.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.844 0.067 0.067 2.216 1.413 0.055 0.055 1.392 1.062
|
|
-2.284 -1.523 -1.523 -0.994 -0.058 -1.517 -1.517 -0.836 0.189
|
|
|
|
2 0.067 -5.474 0.722 1.667 0.951 0.649 0.649 -1.042 0.642
|
|
-1.523 -1.878 -1.130 -0.845 0.094 -1.141 -1.141 -0.943 0.051
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 19.93 [%]
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 5, nkpt: 4, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: 4.1, }
|
|
electrons: {nelect: 4.10000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67493254E-03, }
|
|
meta: {optdriver: 4, gwcalctyp: 2, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 4.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
|
|
cRPA Calculation: Calculation of the screened Coulomb interaction (ucrpa/=0)
|
|
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 6.7605000 0.0000000 0.0000000 G(1)= 0.1479181 0.0000000 0.0000000
|
|
R(2)= 0.0000000 6.7605000 0.0000000 G(2)= 0.0000000 0.1479181 0.0000000
|
|
R(3)= 0.0000000 0.0000000 6.7605000 G(3)= 0.0000000 0.0000000 0.1479181
|
|
Unit cell volume ucvol= 3.0898433E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/23v.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/23v.paw
|
|
- Paw atomic data for element V - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
|
|
- 23.00000 13.00000 20070917 znucl, zion, pspdat
|
|
7 7 2 0 1505 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 8 (lmn_size= 22), orbitals= 0 0 0 1 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.35000000
|
|
3 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1505 , AA= 0.26380E-03 BB= 0.60673E-02
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.26380E-03 BB= 0.60673E-02
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1738 , AA= 0.26380E-03 BB= 0.60673E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.00701120
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 3
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/38sr.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/38sr.paw
|
|
- Paw atomic data for element Sr - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
|
|
- 38.00000 10.00000 20070917 znucl, zion, pspdat
|
|
7 7 2 0 1068 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 1.92519986
|
|
4 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1068 , AA= 0.22443E-03 BB= 0.85283E-02
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1063 , AA= 0.22443E-03 BB= 0.85283E-02
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1134 , AA= 0.22443E-03 BB= 0.85283E-02
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1256 , AA= 0.22443E-03 BB= 0.85283E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.81361893
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
|
|
- Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth)
|
|
- 8.00000 6.00000 20040423 znucl, zion, pspdat
|
|
7 7 1 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw2
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.41000000
|
|
2 radial meshes are used:
|
|
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.72362E-05 BB= 0.35000E-01
|
|
- mesh 2: r(i)=step*(i-1), size= 566 , step= 0.25000E-02
|
|
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 1
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 4
|
|
Reduced coordinates and weights :
|
|
|
|
1) 1.66666667E-01 1.66666667E-01 1.66666667E-01 0.29630
|
|
2) 5.00000000E-01 1.66666667E-01 1.66666667E-01 0.44444
|
|
3) 5.00000000E-01 5.00000000E-01 1.66666667E-01 0.22222
|
|
4) 5.00000000E-01 5.00000000E-01 5.00000000E-01 0.03704
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 27 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for screening function ====
|
|
Number of points in the irreducible wedge : 4
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03704
|
|
2) -3.33333333E-01 -3.33333333E-01 -3.33333333E-01 0.29630
|
|
3) -3.33333333E-01 0.00000000E+00 -3.33333333E-01 0.44444
|
|
4) 0.00000000E+00 -3.33333333E-01 0.00000000E+00 0.22222
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 27 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 12x 12x 12
|
|
total number of points = 1728
|
|
|
|
|
|
|
|
******************************************
|
|
DFT+U Method used: FLL
|
|
******************************************
|
|
|
|
=======================================================================
|
|
== Calculation of diagonal bare Coulomb interaction on ATOMIC orbitals
|
|
(it is assumed that the wavefunction for the first reference
|
|
energy in PAW atomic data is an atomic eigenvalue)
|
|
|
|
Max value of the radius in atomic data file = 2.4224
|
|
Max value of the mesh in atomic data file = 1505
|
|
PAW radius is = 2.3500
|
|
PAW value of the mesh for integration is = 1500
|
|
Integral of atomic wavefunction until rpaw = 0.8685
|
|
|
|
For an atomic wfn truncated at rmax = 2.4224
|
|
The norm of the wfn is = 0.8798
|
|
The bare interaction (no renormalization) = 15.8151 eV
|
|
The bare interaction (for a renorm. wfn ) = 20.4327 eV
|
|
( WARNING: The radial mesh in the atomic data file is cut at 2.42
|
|
Use XML atomic data files to compute the bare Coulomb interaction
|
|
on a true normalized atomic wavefunction )
|
|
|
|
For an atomic wfn truncated at rmax = 2.3500
|
|
The norm of the wfn is = 0.8685
|
|
The bare interaction (no renormalization) = 15.7021 eV
|
|
The bare interaction (for a renorm. wfn ) = 20.8160 eV
|
|
=======================================================================
|
|
|
|
====================================
|
|
==== Info on PAW TABulated data ====
|
|
====================================
|
|
|
|
|
|
******************************
|
|
**** Atom type 1 ****
|
|
******************************
|
|
Number of (n,l) elements ....................... 8
|
|
Number of (l,m,n) elements ..................... 22
|
|
Number of (i,j) elements (packed form) ......... 36
|
|
Max L+1 leading to non-zero Gaunt .............. 5
|
|
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 5
|
|
lmn2_size ...................................... 253
|
|
lmnmix_sz ...................................... 253
|
|
Size of radial mesh ............................ 1505
|
|
Size of radial mesh for partial waves........... 1505
|
|
Size of radial mesh for [pseudo] core density... 1505
|
|
Size of radial mesh for [pseudo] kin core density 0
|
|
Size of radial mesh for pseudo valence density.. 0
|
|
No of Q-points for tcorespl/tvalespl/tcoretauspl 300
|
|
No of Q-points for the radial shape functions .. 0
|
|
Radial shape function type ..................... 2
|
|
shape_lambda ................................... -1
|
|
Use pseudized core density ..................... 0
|
|
Option for the use of hat density in XC terms .. 1
|
|
Use DFT+U ...................................... 1
|
|
L on which U is applied ........................ 2
|
|
Use Local Exact exchange ....................... 0
|
|
Number of (i,j) elements for PAW+U or EXX ..... 3
|
|
Number of projectors on which U or EXX acts .... 2
|
|
Option interaction for PAW+U (double-counting).. 3
|
|
Use potential zero ............................. 0
|
|
Use spin-orbit coupling ........................ 0
|
|
Has Fock ...................................... 0
|
|
Has kij ...................................... 0
|
|
Has tproj ...................................... 0
|
|
Has tvale ...................................... 0
|
|
Has coretau .................................... 0
|
|
Has vhtnzc ..................................... 2
|
|
Has vhnzc ...................................... 2
|
|
Has vminushalf ................................. 0
|
|
Has nabla ...................................... 0
|
|
Has nablaphi ................................... 0
|
|
Has shapefuncg ................................. 0
|
|
Has wvl ........................................ 0
|
|
beta ............................................ -2.88421672E+01
|
|
1/q d(tNcore(q))/dq for q=0 ..................... 0.00000000E+00
|
|
d^2(tNcore(q))/dq^2 for q=0 ..................... 0.00000000E+00
|
|
1/q d(tNvale(q))/dq for q=0 ..................... 0.00000000E+00
|
|
XC energy for the core density .................. -3.29033209E+01
|
|
Lamb shielding due to core density .............. 0.00000000E+00
|
|
Radius of the PAW sphere ........................ 2.35000000E+00
|
|
Compensation charge radius (if >rshp, g(r)=0) ... 2.00701120E+00
|
|
Sigma parameter in gaussian shape function ...... 1.00000000E+99
|
|
Value of the U parameter [eV] ................... 0.00000000E+00
|
|
Value of the J parameter [eV] ................... 0.00000000E+00
|
|
|
|
******************************
|
|
**** Atom type 2 ****
|
|
******************************
|
|
Number of (n,l) elements ....................... 6
|
|
Number of (l,m,n) elements ..................... 18
|
|
Number of (i,j) elements (packed form) ......... 21
|
|
Max L+1 leading to non-zero Gaunt .............. 5
|
|
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 5
|
|
lmn2_size ...................................... 171
|
|
lmnmix_sz ...................................... 171
|
|
Size of radial mesh ............................ 1068
|
|
Size of radial mesh for partial waves........... 1068
|
|
Size of radial mesh for [pseudo] core density... 1068
|
|
Size of radial mesh for [pseudo] kin core density 0
|
|
Size of radial mesh for pseudo valence density.. 0
|
|
No of Q-points for tcorespl/tvalespl/tcoretauspl 300
|
|
No of Q-points for the radial shape functions .. 0
|
|
Radial shape function type ..................... 2
|
|
shape_lambda ................................... -1
|
|
Use pseudized core density ..................... 1
|
|
Option for the use of hat density in XC terms .. 1
|
|
Use DFT+U ...................................... 0
|
|
Use Local Exact exchange ....................... 0
|
|
Use potential zero ............................. 0
|
|
Use spin-orbit coupling ........................ 0
|
|
Has Fock ...................................... 0
|
|
Has kij ...................................... 0
|
|
Has tproj ...................................... 0
|
|
Has tvale ...................................... 0
|
|
Has coretau .................................... 0
|
|
Has vhtnzc ..................................... 2
|
|
Has vhnzc ...................................... 2
|
|
Has vminushalf ................................. 0
|
|
Has nabla ...................................... 0
|
|
Has nablaphi ................................... 0
|
|
Has shapefuncg ................................. 0
|
|
Has wvl ........................................ 0
|
|
beta ............................................ -1.87106531E+01
|
|
1/q d(tNcore(q))/dq for q=0 ..................... -1.42360757E+00
|
|
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
|
|
1/q d(tNvale(q))/dq for q=0 ..................... 0.00000000E+00
|
|
XC energy for the core density .................. -9.52267377E+01
|
|
Lamb shielding due to core density .............. 0.00000000E+00
|
|
Radius of the PAW sphere ........................ 1.92519986E+00
|
|
Compensation charge radius (if >rshp, g(r)=0) ... 1.81361893E+00
|
|
Sigma parameter in gaussian shape function ...... 1.00000000E+99
|
|
|
|
******************************
|
|
**** Atom type 3 ****
|
|
******************************
|
|
Number of (n,l) elements ....................... 4
|
|
Number of (l,m,n) elements ..................... 8
|
|
Number of (i,j) elements (packed form) ......... 10
|
|
Max L+1 leading to non-zero Gaunt .............. 3
|
|
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 3
|
|
lmn2_size ...................................... 36
|
|
lmnmix_sz ...................................... 36
|
|
Size of radial mesh ............................ 350
|
|
Size of radial mesh for partial waves........... 350
|
|
Size of radial mesh for [pseudo] core density... 350
|
|
Size of radial mesh for [pseudo] kin core density 0
|
|
Size of radial mesh for pseudo valence density.. 0
|
|
No of Q-points for tcorespl/tvalespl/tcoretauspl 300
|
|
No of Q-points for the radial shape functions .. 0
|
|
Radial shape function type ..................... 2
|
|
shape_lambda ................................... -1
|
|
Use pseudized core density ..................... 1
|
|
Option for the use of hat density in XC terms .. 1
|
|
Use DFT+U ...................................... 0
|
|
Use Local Exact exchange ....................... 0
|
|
Use potential zero ............................. 0
|
|
Use spin-orbit coupling ........................ 0
|
|
Has Fock ...................................... 0
|
|
Has kij ...................................... 0
|
|
Has tproj ...................................... 0
|
|
Has tvale ...................................... 0
|
|
Has coretau .................................... 0
|
|
Has vhtnzc ..................................... 2
|
|
Has vhnzc ...................................... 2
|
|
Has vminushalf ................................. 0
|
|
Has nabla ...................................... 0
|
|
Has nablaphi ................................... 0
|
|
Has shapefuncg ................................. 0
|
|
Has wvl ........................................ 0
|
|
beta ............................................ -9.16767837E+00
|
|
1/q d(tNcore(q))/dq for q=0 ..................... -4.39028038E-03
|
|
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
|
|
1/q d(tNvale(q))/dq for q=0 ..................... 0.00000000E+00
|
|
XC energy for the core density .................. -4.21978264E+00
|
|
Lamb shielding due to core density .............. 0.00000000E+00
|
|
Radius of the PAW sphere ........................ 1.41000013E+00
|
|
Compensation charge radius (if >rshp, g(r)=0) ... 1.41000013E+00
|
|
Sigma parameter in gaussian shape function ...... 1.00000000E+99
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close...
|
|
Compensation charge over spherical meshes = 4.079518930151902
|
|
Compensation charge over fft grid = 4.079147785708842
|
|
|
|
|
|
Total number of electrons per unit cell = 41.0000 (Spherical mesh), 40.9996 (FFT mesh)
|
|
average of density, n = 0.132693
|
|
r_s = 1.2162
|
|
omega_plasma = 35.1382 [eV]
|
|
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
-1.71467 0.39935 -2.31208 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.39935 0.15598 -1.43580 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-2.31208 -1.43580 15.31555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -1.34297 0.00000 0.00000 0.12899 0.00000 0.00000 -0.09436 ...
|
|
0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.12899 0.00000 0.00000 0.03076 0.00000 0.00000 -0.13793 ...
|
|
0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.09436 0.00000 0.00000 -0.13793 0.00000 0.00000 2.15441 ...
|
|
... only 12 components have been written...
|
|
Atom # 5
|
|
0.10044 0.04346 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.04346 0.04397 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.80472 0.00000 0.00000 0.07756 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 -0.80618 0.00000 0.00000 0.07650 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.80472 0.00000 0.00000 0.07756
|
|
0.00000 0.00000 0.07756 0.00000 0.00000 -1.26060 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.07650 0.00000 0.00000 -1.26198 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.07756 0.00000 0.00000 -1.26060
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.99090 -0.08694 -0.00381 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.08694 2.91152 0.01609 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00381 0.01609 0.00114 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 1.98348 0.00000 0.00000 0.32768 0.00000 0.00000 -0.14126 ...
|
|
0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.32768 0.00000 0.00000 5.77655 0.00000 0.00000 -0.05009 ...
|
|
0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.14126 0.00000 0.00000 -0.05009 0.00000 0.00000 0.01359 ...
|
|
... only 12 components have been written...
|
|
Atom # 5
|
|
1.68216 0.10840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.10840 0.00802 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.52484 0.00000 0.00000 0.13752 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.52802 0.00000 0.00000 0.14221 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.52484 0.00000 0.00000 0.13752
|
|
0.00000 0.00000 0.13752 0.00000 0.00000 0.03611 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.14221 0.00000 0.00000 0.03882 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.13752 0.00000 0.00000 0.03611
|
|
|
|
"PAW+U" part of augmentation waves occupancies Rhoij:
|
|
Atom # 1 - L=2 ONLY
|
|
0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.58533 0.00000 0.00000 0.00000 0.00000 0.41828 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.30784 0.00000 0.00000 0.00000 0.00000 0.13584 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.58533 0.00000 0.00000 0.00000 0.00000 0.41828
|
|
0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.41828 0.00000 0.00000 0.00000 0.00000 0.54401 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.13584 0.00000 0.00000 0.00000 0.00000 0.12428 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.41828 0.00000 0.00000 0.00000 0.00000 0.54401
|
|
|
|
---------- DFT+U DATA ---------------------------------------------------
|
|
|
|
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
|
|
|
|
|
|
== Occupation matrix for correlated orbitals:
|
|
|
|
Up component only...
|
|
0.09959 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.09959 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.17178 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.09959 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.17178
|
|
|
|
|
|
|
|
cRPA calculations using wannier weights from data.plowann
|
|
|
|
== Lower and upper values of the selected bands 12 25
|
|
== Number of atoms 1
|
|
== Atoms selected 1
|
|
== Nb of angular momenta used for each atom 1
|
|
== Value of the angular momenta for atom 1 is : 2
|
|
== Value of the projectors for atom 1 is : 7
|
|
|
|
== Lower and upper values of the selected bands 12 25
|
|
== Number of atoms 1
|
|
== Atoms selected 1
|
|
== Nb of angular momenta used for each atom 1
|
|
== Value of the angular momenta for atom 1 is : 2
|
|
== Value of the projectors for atom 1 is : 7
|
|
Reading of the Wannier weights from data.plowann
|
|
|
|
== Lower and upper values of the selected bands 12 25
|
|
== Number of atoms 1
|
|
== Atoms selected 1
|
|
== Nb of angular momenta used for each atom 1
|
|
== Value of the angular momenta for atom 1 is : 2
|
|
== Value of the projectors for atom 1 is : 7
|
|
Reconstruction of the full Brillouin Zone using data.plowann in the IBZ
|
|
|
|
==== Calculation of the screened interaction ====
|
|
|
|
Read K and Q mesh
|
|
Read l and bands from wanbz 12 25 5
|
|
|
|
|
|
==Calculation of the bare interaction V m==
|
|
|
|
==Definition of the orbitals==
|
|
Only one orbital
|
|
Orbital with l= 2 on atom 1 with spin's orientations Up-Up
|
|
|
|
Diagonal bare interaction
|
|
1 10.500
|
|
2 10.499
|
|
3 9.514
|
|
4 11.011
|
|
5 9.576
|
|
|
|
U'=U(m1,m2,m1,m2) for the bare interaction
|
|
- 1 2 3 4 5
|
|
1 10.500 10.040 9.474 10.268 9.940
|
|
2 10.040 10.499 9.790 10.267 9.623
|
|
3 9.474 9.790 9.514 10.029 9.138
|
|
4 10.268 10.267 10.029 11.011 9.846
|
|
5 9.940 9.623 9.138 9.846 9.576
|
|
|
|
Hubbard bare interaction U=1/(2l+1)**2 \sum U(m1,m2,m1,m2)= 9.9172 0.0000
|
|
|
|
(Hubbard bare interaction U=1/(2l+1) \sum U(m1,m1,m1,m1)= 10.2201 -0.0000)
|
|
|
|
Hund coupling J=U(m1,m1,m2,m2) for the bare interaction
|
|
- 1 2 3 4 5
|
|
1 10.500 0.264 0.274 0.250 0.043
|
|
2 0.264 10.499 0.101 0.250 0.216
|
|
3 0.274 0.101 9.514 0.103 0.207
|
|
4 0.250 0.250 0.103 11.011 0.224
|
|
5 0.043 0.216 0.207 0.224 9.576
|
|
|
|
bare interaction value of J=U-1/((2l+1)(2l)) \sum_{m1,m2} (U(m1,m2,m1,m2)-U(m1,m2,m2,m1))= 0.2690 -0.0000
|
|
|
|
|
|
Hund coupling J2=U(m1,m2,m2,m1) for the bare interaction
|
|
- 1 2 3 4 5
|
|
1 10.500 0.264 0.274 0.250 0.043
|
|
2 0.264 10.499 0.101 0.250 0.216
|
|
3 0.274 0.101 9.514 0.103 0.207
|
|
4 0.250 0.250 0.103 11.011 0.224
|
|
5 0.043 0.216 0.207 0.224 9.576
|
|
|
|
|
|
|
|
== Calculation of the screened interaction on the correlated orbital U m ==
|
|
|
|
= Start loop over frequency
|
|
|
|
--- For frequency w = 1 -------------
|
|
|
|
|
|
Diagonal cRPA interaction
|
|
1 3.419
|
|
2 3.418
|
|
3 3.026
|
|
4 3.531
|
|
5 3.056
|
|
|
|
U'=U(m1,m2,m1,m2) for the cRPA interaction
|
|
- 1 2 3 4 5
|
|
1 3.419 3.008 2.761 3.046 3.153
|
|
2 3.008 3.418 3.037 3.046 2.876
|
|
3 2.761 3.037 3.026 3.091 2.684
|
|
4 3.046 3.046 3.091 3.531 2.917
|
|
5 3.153 2.876 2.684 2.917 3.056
|
|
|
|
Hubbard cRPA interaction for w = 1, U=1/(2l+1)**2 \sum U(m1,m2,m1,m2)= 3.0275 0.0000
|
|
|
|
(Hubbard cRPA interaction for w = 1, U=1/(2l+1) \sum U(m1,m1,m1,m1)= 3.2901 -0.0000)
|
|
|
|
Hund coupling J=U(m1,m1,m2,m2) for the cRPA interaction
|
|
- 1 2 3 4 5
|
|
1 3.419 0.230 0.243 0.223 0.042
|
|
2 0.230 3.418 0.092 0.223 0.192
|
|
3 0.243 0.092 3.026 0.093 0.182
|
|
4 0.223 0.223 0.093 3.531 0.196
|
|
5 0.042 0.192 0.182 0.196 3.056
|
|
|
|
cRPA interaction value of J=U-1/((2l+1)(2l)) \sum_{m1,m2} (U(m1,m2,m1,m2)-U(m1,m2,m2,m1))= 0.2373 0.0000
|
|
|
|
|
|
Hund coupling J2=U(m1,m2,m2,m1) for the cRPA interaction
|
|
- 1 2 3 4 5
|
|
1 3.419 0.230 0.243 0.223 0.042
|
|
2 0.230 3.418 0.092 0.223 0.192
|
|
3 0.243 0.092 3.026 0.093 0.182
|
|
4 0.223 0.223 0.093 3.531 0.196
|
|
5 0.042 0.192 0.182 0.196 3.056
|
|
|
|
--- For frequency w = 2 -------------
|
|
|
|
|
|
Diagonal cRPA interaction
|
|
1 3.504
|
|
2 3.502
|
|
3 3.225
|
|
4 3.854
|
|
5 3.158
|
|
|
|
U'=U(m1,m2,m1,m2) for the cRPA interaction
|
|
- 1 2 3 4 5
|
|
1 3.504 3.096 2.906 3.240 3.247
|
|
2 3.096 3.502 3.178 3.238 2.973
|
|
3 2.906 3.178 3.225 3.348 2.836
|
|
4 3.240 3.238 3.348 3.854 3.119
|
|
5 3.247 2.973 2.836 3.119 3.158
|
|
|
|
Hubbard cRPA interaction for w = 2, U=1/(2l+1)**2 \sum U(m1,m2,m1,m2)= 3.1842 -0.2312
|
|
|
|
(Hubbard cRPA interaction for w = 2, U=1/(2l+1) \sum U(m1,m1,m1,m1)= 3.4488 -0.2337)
|
|
|
|
Hund coupling J=U(m1,m1,m2,m2) for the cRPA interaction
|
|
- 1 2 3 4 5
|
|
1 3.504 0.230 0.242 0.222 0.042
|
|
2 0.230 3.502 0.092 0.222 0.192
|
|
3 0.242 0.092 3.225 0.094 0.183
|
|
4 0.222 0.222 0.094 3.854 0.197
|
|
5 0.042 0.192 0.183 0.197 3.158
|
|
|
|
cRPA interaction value of J=U-1/((2l+1)(2l)) \sum_{m1,m2} (U(m1,m2,m1,m2)-U(m1,m2,m2,m1))= 0.2378 -0.0012
|
|
|
|
|
|
Hund coupling J2=U(m1,m2,m2,m1) for the cRPA interaction
|
|
- 1 2 3 4 5
|
|
1 3.504 0.230 0.242 0.222 0.042
|
|
2 0.230 3.502 0.092 0.222 0.192
|
|
3 0.242 0.092 3.225 0.094 0.183
|
|
4 0.222 0.222 0.094 3.854 0.197
|
|
5 0.042 0.192 0.183 0.197 3.158
|
|
|
|
--- For frequency w = 3 -------------
|
|
|
|
|
|
Diagonal cRPA interaction
|
|
1 2.392
|
|
2 2.388
|
|
3 2.102
|
|
4 2.456
|
|
5 2.135
|
|
|
|
U'=U(m1,m2,m1,m2) for the cRPA interaction
|
|
- 1 2 3 4 5
|
|
1 2.392 1.992 1.801 2.007 2.182
|
|
2 1.992 2.388 2.066 2.005 1.914
|
|
3 1.801 2.066 2.102 2.099 1.772
|
|
4 2.007 2.005 2.099 2.456 1.933
|
|
5 2.182 1.914 1.772 1.933 2.135
|
|
|
|
Hubbard cRPA interaction for w = 3, U=1/(2l+1)**2 \sum U(m1,m2,m1,m2)= 2.0406 -0.6276
|
|
|
|
(Hubbard cRPA interaction for w = 3, U=1/(2l+1) \sum U(m1,m1,m1,m1)= 2.2947 -0.6382)
|
|
|
|
Hund coupling J=U(m1,m1,m2,m2) for the cRPA interaction
|
|
- 1 2 3 4 5
|
|
1 2.392 0.226 0.241 0.220 0.042
|
|
2 0.226 2.388 0.091 0.220 0.191
|
|
3 0.241 0.091 2.102 0.093 0.177
|
|
4 0.220 0.220 0.093 2.456 0.196
|
|
5 0.042 0.191 0.177 0.196 2.135
|
|
|
|
cRPA interaction value of J=U-1/((2l+1)(2l)) \sum_{m1,m2} (U(m1,m2,m1,m2)-U(m1,m2,m2,m1))= 0.2332 -0.0063
|
|
|
|
|
|
Hund coupling J2=U(m1,m2,m2,m1) for the cRPA interaction
|
|
- 1 2 3 4 5
|
|
1 2.392 0.226 0.241 0.220 0.042
|
|
2 0.226 2.388 0.091 0.220 0.191
|
|
3 0.241 0.091 2.102 0.093 0.177
|
|
4 0.220 0.220 0.093 2.456 0.196
|
|
5 0.042 0.191 0.177 0.196 2.135
|
|
|
|
--- For frequency w = 4 -------------
|
|
|
|
|
|
Diagonal cRPA interaction
|
|
1 3.587
|
|
2 3.587
|
|
3 3.134
|
|
4 3.676
|
|
5 3.202
|
|
|
|
U'=U(m1,m2,m1,m2) for the cRPA interaction
|
|
- 1 2 3 4 5
|
|
1 3.587 3.178 2.897 3.199 3.311
|
|
2 3.178 3.587 3.172 3.199 3.036
|
|
3 2.897 3.172 3.134 3.219 2.810
|
|
4 3.199 3.199 3.219 3.676 3.062
|
|
5 3.311 3.036 2.810 3.062 3.202
|
|
|
|
Hubbard cRPA interaction for w = 4, U=1/(2l+1)**2 \sum U(m1,m2,m1,m2)= 3.1741 -1.8793
|
|
|
|
(Hubbard cRPA interaction for w = 4, U=1/(2l+1) \sum U(m1,m1,m1,m1)= 3.4371 -1.8880)
|
|
|
|
Hund coupling J=U(m1,m1,m2,m2) for the cRPA interaction
|
|
- 1 2 3 4 5
|
|
1 3.587 0.226 0.241 0.221 0.042
|
|
2 0.226 3.587 0.091 0.221 0.192
|
|
3 0.241 0.091 3.134 0.092 0.184
|
|
4 0.221 0.221 0.092 3.676 0.193
|
|
5 0.042 0.192 0.184 0.193 3.202
|
|
|
|
cRPA interaction value of J=U-1/((2l+1)(2l)) \sum_{m1,m2} (U(m1,m2,m1,m2)-U(m1,m2,m2,m1))= 0.2360 -0.0083
|
|
|
|
|
|
Hund coupling J2=U(m1,m2,m2,m1) for the cRPA interaction
|
|
- 1 2 3 4 5
|
|
1 3.587 0.226 0.241 0.221 0.042
|
|
2 0.226 3.587 0.091 0.221 0.192
|
|
3 0.241 0.091 3.134 0.092 0.184
|
|
4 0.221 0.221 0.092 3.676 0.193
|
|
5 0.042 0.192 0.184 0.193 3.202
|
|
|
|
==Reminder of the orbitals==
|
|
Only one orbital
|
|
Orbital with l= 2 on atom 1 with spin's orientations Up-Up
|
|
|
|
-------------------------------------------------------------
|
|
Average U and J as a function of frequency
|
|
-------------------------------------------------------------
|
|
omega U(omega) J(omega)
|
|
0.000 3.0275 0.0000 0.2373 0.0000
|
|
2.000 3.1842 -0.2312 0.2378 -0.0012
|
|
4.000 2.0406 -0.6276 0.2332 -0.0063
|
|
6.000 3.1741 -1.8793 0.2360 -0.0083
|
|
-------------------------------------------------------------
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 6.7605000000E+00 6.7605000000E+00 6.7605000000E+00 Bohr
|
|
amu 5.09415000E+01 8.76200000E+01 1.59994000E+01
|
|
dmatpuopt 1
|
|
ecut 4.00000000E+00 Hartree
|
|
ecuteps 3.00000000E+00 Hartree
|
|
ecutsigx1 0.00000000E+00 Hartree
|
|
ecutsigx2 0.00000000E+00 Hartree
|
|
ecutsigx3 0.00000000E+00 Hartree
|
|
ecutsigx4 0.00000000E+00 Hartree
|
|
ecutsigx5 3.00000000E+00 Hartree
|
|
ecutwfn1 0.00000000E+00 Hartree
|
|
ecutwfn2 0.00000000E+00 Hartree
|
|
ecutwfn3 0.00000000E+00 Hartree
|
|
ecutwfn4 4.00000000E+00 Hartree
|
|
ecutwfn5 4.00000000E+00 Hartree
|
|
etotal1 -1.4310751037E+02
|
|
etotal2 -1.4310751037E+02
|
|
etotal3 -1.4310751037E+02
|
|
etotal4 0.0000000000E+00
|
|
etotal5 0.0000000000E+00
|
|
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 -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
|
|
fcart3 -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
|
|
fcart4 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
|
|
fcart5 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
|
|
- fftalg 512
|
|
freqremax1 0.00000000E+00 Hartree
|
|
freqremax2 0.00000000E+00 Hartree
|
|
freqremax3 0.00000000E+00 Hartree
|
|
freqremax4 2.20495952E-01 Hartree
|
|
freqremax5 0.00000000E+00 Hartree
|
|
freqspmax1 0.00000000E+00 Hartree
|
|
freqspmax2 0.00000000E+00 Hartree
|
|
freqspmax3 0.00000000E+00 Hartree
|
|
freqspmax4 0.00000000E+00 Hartree
|
|
freqspmax5 2.20495952E-01 Hartree
|
|
getden1 0
|
|
getden2 -1
|
|
getden3 0
|
|
getden4 0
|
|
getden5 0
|
|
getscr1 0
|
|
getscr2 0
|
|
getscr3 0
|
|
getscr4 0
|
|
getscr5 4
|
|
getwfk1 0
|
|
getwfk2 0
|
|
getwfk3 -1
|
|
getwfk4 -1
|
|
getwfk5 3
|
|
gwcalctyp1 0
|
|
gwcalctyp2 0
|
|
gwcalctyp3 0
|
|
gwcalctyp4 2
|
|
gwcalctyp5 2
|
|
- gwpara1 2
|
|
- gwpara2 2
|
|
- gwpara3 2
|
|
- gwpara4 1
|
|
- gwpara5 2
|
|
iatsph2 1 2 3 4 5
|
|
istwfk 0 0 0 1
|
|
ixc 7
|
|
jdtset 1 2 3 4 5
|
|
kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01
|
|
5.00000000E-01 1.66666667E-01 1.66666667E-01
|
|
5.00000000E-01 5.00000000E-01 1.66666667E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptrlatt 3 0 0 0 3 0 0 0 3
|
|
kptrlen 2.02815000E+01
|
|
kssform 3
|
|
lpawu 2 -1 -1
|
|
P mkmem 4
|
|
mqgrid1 0
|
|
mqgrid2 0
|
|
mqgrid3 0
|
|
mqgrid4 0
|
|
mqgrid5 300
|
|
mqgriddg1 0
|
|
mqgriddg2 0
|
|
mqgriddg3 0
|
|
mqgriddg4 0
|
|
mqgriddg5 300
|
|
natom 5
|
|
natsph2 5
|
|
nband 25
|
|
nbandkss1 0
|
|
nbandkss2 0
|
|
nbandkss3 -1
|
|
nbandkss4 0
|
|
nbandkss5 0
|
|
ndtset 5
|
|
nfreqim1 -1
|
|
nfreqim2 -1
|
|
nfreqim3 -1
|
|
nfreqim4 0
|
|
nfreqim5 -1
|
|
nfreqre1 -1
|
|
nfreqre2 -1
|
|
nfreqre3 -1
|
|
nfreqre4 4
|
|
nfreqre5 -1
|
|
nfreqsp1 0
|
|
nfreqsp2 0
|
|
nfreqsp3 0
|
|
nfreqsp4 0
|
|
nfreqsp5 4
|
|
ngfft 15 15 15
|
|
ngfftdg 15 15 15
|
|
nkpt 4
|
|
nline 5
|
|
nnsclo1 2
|
|
nnsclo2 5
|
|
nnsclo3 2
|
|
nnsclo4 2
|
|
nnsclo5 2
|
|
npweps1 0
|
|
npweps2 0
|
|
npweps3 0
|
|
npweps4 81
|
|
npweps5 81
|
|
npwsigx1 0
|
|
npwsigx2 0
|
|
npwsigx3 0
|
|
npwsigx4 0
|
|
npwsigx5 81
|
|
npwwfn1 0
|
|
npwwfn2 0
|
|
npwwfn3 0
|
|
npwwfn4 123
|
|
npwwfn5 123
|
|
nstep 15
|
|
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 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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 1.999999 1.490752 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 1.999788 1.999788 0.685306 0.685306
|
|
0.685306
|
|
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 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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 1.999999 1.490745 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 1.999788 1.999788 0.685319 0.685319
|
|
0.685319
|
|
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 1.999999 1.490752 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 1.999788 1.999788 0.685305 0.685305
|
|
0.685305
|
|
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 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
|
|
occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 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
|
|
occopt 3
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 3
|
|
optdriver5 4
|
|
pawecutdg 4.10000000E+00 Hartree
|
|
pawoptosc 2
|
|
pawprtdos1 0
|
|
pawprtdos2 2
|
|
pawprtdos3 0
|
|
pawprtdos4 0
|
|
pawprtdos5 0
|
|
pawprtvol 3
|
|
plowan_bandi 12
|
|
plowan_bandf 25
|
|
plowan_compute1 0
|
|
plowan_compute2 0
|
|
plowan_compute3 1
|
|
plowan_compute4 10
|
|
plowan_compute5 10
|
|
plowan_natom 1
|
|
plowan_nt 1
|
|
plowan_realspace 1
|
|
plowan_it1 0 0 0
|
|
plowan_it2 0 0 0
|
|
plowan_it3 0 0 0
|
|
plowan_it4 0 0 0
|
|
plowan_it5 0 0 0
|
|
plowan_iatom1 1
|
|
plowan_iatom2 1
|
|
plowan_iatom3 1
|
|
plowan_iatom4 1
|
|
plowan_iatom5 1
|
|
plowan_nbl1 1
|
|
plowan_nbl2 1
|
|
plowan_nbl3 1
|
|
plowan_nbl4 1
|
|
plowan_nbl5 1
|
|
plowan_lcalc1 2
|
|
plowan_lcalc2 2
|
|
plowan_lcalc3 2
|
|
plowan_lcalc4 2
|
|
plowan_lcalc5 2
|
|
plowan_projcalc1 7
|
|
plowan_projcalc2 7
|
|
plowan_projcalc3 7
|
|
plowan_projcalc4 7
|
|
plowan_projcalc5 7
|
|
ppmodel 2
|
|
prtdos1 0
|
|
prtdos2 3
|
|
prtdos3 0
|
|
prtdos4 0
|
|
prtdos5 0
|
|
prtvol 1
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 221
|
|
strten1 3.2249696128E-02 3.2249696128E-02 3.2249696128E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 3.2249636263E-02 3.2249636263E-02 3.2249636263E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 3.2249698450E-02 3.2249698450E-02 3.2249698450E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symchi 0
|
|
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
|
|
symsigma 0
|
|
tolvrs1 1.00000000E-15
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 1.00000000E-13
|
|
tolvrs4 1.00000000E-15
|
|
tolvrs5 1.00000000E-15
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-12
|
|
tolwfr3 0.00000000E+00
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
tsmear 3.67493254E-03 Hartree
|
|
typat 1 2 3 3 3
|
|
ucrpa 2
|
|
ucrpa_bands1 -1 -1
|
|
ucrpa_bands2 -1 -1
|
|
ucrpa_bands3 -1 -1
|
|
ucrpa_bands4 12 25
|
|
ucrpa_bands5 -1 -1
|
|
usepawu 1
|
|
useylm 1
|
|
wtk 0.29630 0.44444 0.22222 0.03704
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.7887512593E+00 1.7887512593E+00 1.7887512593E+00
|
|
1.7887512593E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.7887512593E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.7887512593E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.3802500000E+00 3.3802500000E+00 3.3802500000E+00
|
|
3.3802500000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 3.3802500000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 3.3802500000E+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] Screened Coulomb interaction calculations: cRPA implementation and applications
|
|
- to dynamical screening and self-consistency in uranium dioxide and cerium
|
|
- B. Amadon, T. Applencourt and F. Bruneval Phys. Rev. B 89, 125110 (2014).
|
|
- Comment: Describes the cRPA implementation of the screened Coulomb interaction in PAW
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2014
|
|
-
|
|
- [2] 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
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] 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
|
|
-
|
|
- [6] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.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= 20.7 wall= 21.3
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 69 WARNINGs and 22 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 20.7 wall= 21.3
|