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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h26 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI2/paral_t71_MPI2/t71.abi
- output file -> t71_MPI2.abo
- root for input files -> t71_MPI2i
- root for output files -> t71_MPI2o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 5
mpw = 128 nfft = 3375 nkpt = 10
================================================================================
P This job should need less than 1.652 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.100 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 17 mffmem = 1 mkmem = 10
mpw = 137 nfft = 3375 nkpt = 19
================================================================================
P This job should need less than 1.606 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.677 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 10
mpw = 137 nfft = 3375 nkpt = 19
================================================================================
P This job should need less than 1.895 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.479 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 10
mpw = 137 nfft = 3375 nkpt = 19
================================================================================
P This job should need less than 1.895 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.479 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 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0261212902E+01 1.0261212902E+01 1.0261212902E+01 Bohr
amu 2.80855000E+01
bdgw4 4 5
diemac 1.20000000E+01
ecut 4.50000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 3.00000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 2.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 4.50000000E+00 Hartree
ecutwfn4 4.50000000E+00 Hartree
- fftalg 512
getden1 0
getden2 -1
getden3 0
getden4 0
getscr1 0
getscr2 0
getscr3 0
getscr4 -1
getwfk1 0
getwfk2 0
getwfk3 -1
getwfk4 -2
- gwpara 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 3
inclvkb 0
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
istwfk2 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
istwfk3 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
istwfk4 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
jdtset 1 2 3 4
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt4 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 4.10448516E+01
P mkmem1 5
P mkmem2 10
P mkmem3 10
P mkmem4 10
natom 2
nband1 5
nband2 17
nband3 12
nband4 12
nbdbuf1 0
nbdbuf2 5
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 15 15 15
nkpt1 10
nkpt2 19
nkpt3 19
nkpt4 19
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 1
npweps1 0
npweps2 0
npweps3 65
npweps4 0
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 27
npwwfn1 0
npwwfn2 0
npwwfn3 137
npwwfn4 137
nstep 100
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 0.00000000E+00 Hartree
ppmfrq3 6.13713734E-01 Hartree
ppmfrq4 0.00000000E+00 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-10
typat 1 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
wtk3 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
wtk4 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3575000000E+00 1.3575000000E+00 1.3575000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5653032254E+00 2.5653032254E+00 2.5653032254E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 2, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 10, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 128, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
Unit cell volume ucvol= 2.7010716E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 4.500 => boxcut(ratio)= 2.03085
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
2.29419171E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 122.688 122.646
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.8427268200493 -8.843E+00 1.602E-03 2.156E+00
ETOT 2 -8.8468666505635 -4.140E-03 1.827E-06 5.875E-02
ETOT 3 -8.8469345890532 -6.794E-05 2.761E-06 1.204E-03
ETOT 4 -8.8469354858717 -8.968E-07 5.655E-08 4.757E-06
ETOT 5 -8.8469354904923 -4.621E-09 1.313E-08 3.071E-09
ETOT 6 -8.8469354904925 -1.990E-13 4.530E-10 2.860E-11
ETOT 7 -8.8469354904924 3.020E-14 9.811E-11 1.290E-12
At SCF step 7 max residual= 9.81E-11 < tolwfr= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.05593951E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.05593951E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.05593951E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1306065, 5.1306065, ]
- [ 5.1306065, 0.0000000, 5.1306065, ]
- [ 5.1306065, 5.1306065, 0.0000000, ]
lattice_lengths: [ 7.25577, 7.25577, 7.25577, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7010716E+02
convergence: {deltae: 3.020E-14, res2: 1.290E-12, residm: 9.811E-11, diffor: null, }
etotal : -8.84693549E+00
entropy : 0.00000000E+00
fermie : 2.03463153E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.05593951E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.05593951E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.05593951E-04, ]
pressure_GPa: -6.0488E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.79740039
2 2.00000 1.74667167
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.201E-12; max= 98.112E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35750000000000 1.35750000000000 1.35750000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.261212901569 10.261212901569 10.261212901569 bohr
= 5.430000000000 5.430000000000 5.430000000000 angstroms
prteigrs : about to open file t71_MPI2o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.20346 Average Vxc (hartree)= -0.35293
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.19595 0.09520 0.16424 0.16772 0.29195
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 : 2.95573212745870E+00
hartree : 5.35437335538383E-01
xc : -3.52956551398812E+00
Ewald energy : -8.39947182979608E+00
psp_core : 8.49363517018453E-02
local_psp : -2.49655081071002E+00
non_local_psp : 2.00254684930285E+00
total_energy : -8.84693549049245E+00
total_energy_eV : -2.40737357616447E+02
band_energy : 2.22626048161900E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.05593951E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.05593951E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.05593951E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.0488E+00 GPa]
- sigma(1 1)= 6.04878186E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.04878186E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.04878186E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 2, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 19, mband: 17, nsppol: 1, nspinor: 1, nspden: 1, mpw: 137, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
Unit cell volume ucvol= 2.7010716E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 4.500 => boxcut(ratio)= 2.03085
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t71_MPI2o_DS2_EIG
Non-SCF case, kpt 1 ( -0.12500 -0.12500 0.00000), residuals and eigenvalues=
9.31E-11 4.93E-11 8.82E-11 7.34E-12 1.53E-11 1.96E-11 7.38E-12 1.56E-11
2.78E-11 1.11E-11 2.50E-11 2.78E-11 1.46E-10 1.66E-11 2.91E-10 2.32E-06
5.24E-05
-2.1305E-01 1.6540E-01 1.8362E-01 1.8362E-01 2.8693E-01 3.5049E-01
3.5049E-01 3.7051E-01 4.6224E-01 5.2666E-01 5.3536E-01 6.4639E-01
6.4639E-01 6.6522E-01 8.3925E-01 9.9229E-01 9.9235E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1306065, 5.1306065, ]
- [ 5.1306065, 0.0000000, 5.1306065, ]
- [ 5.1306065, 5.1306065, 0.0000000, ]
lattice_lengths: [ 7.25577, 7.25577, 7.25577, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7010716E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.759E-11, diffor: 0.000E+00, }
etotal : -8.84693549E+00
entropy : 0.00000000E+00
fermie : 2.03463153E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.79740039
2 2.00000 1.74667167
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.417E-12; max= 97.592E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35750000000000 1.35750000000000 1.35750000000000
length scales= 10.261212901569 10.261212901569 10.261212901569 bohr
= 5.430000000000 5.430000000000 5.430000000000 angstroms
prteigrs : about to open file t71_MPI2o_DS2_EIG
Eigenvalues (hartree) for nkpt= 19 k points:
kpt# 1, nband= 17, wtk= 0.02344, kpt= -0.1250 -0.1250 0.0000 (reduced coord)
-0.21305 0.16540 0.18362 0.18362 0.28693 0.35049 0.35049 0.37051
0.46224 0.52666 0.53536 0.64639 0.64639 0.66522 0.83925 0.99229
0.99235
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 2, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 19, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 137, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
Unit cell volume ucvol= 2.7010716E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
2) -1.25000000E-01 -3.75000000E-01 0.00000000E+00 0.09375
3) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.02344
4) -1.25000000E-01 -2.50000000E-01 1.25000000E-01 0.09375
5) -1.25000000E-01 3.75000000E-01 0.00000000E+00 0.09375
6) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
7) -1.25000000E-01 5.00000000E-01 1.25000000E-01 0.09375
8) -3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.02344
9) -2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
10) -1.25000000E-01 -3.75000000E-01 2.50000000E-01 0.09375
11) -1.25000000E-01 1.25000000E-01 0.00000000E+00 0.04688
12) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.04688
13) -3.75000000E-01 3.75000000E-01 0.00000000E+00 0.04688
14) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
15) -3.75000000E-01 5.00000000E-01 1.25000000E-01 0.04688
16) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.02344
17) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.03125
18) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01563
19) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
2) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.02344
3) 2.50000000E-01 1.25000000E-01 1.25000000E-01 0.04688
4) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.03125
5) 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
6) 2.50000000E-01 -1.25000000E-01 1.25000000E-01 0.09375
7) 0.00000000E+00 3.75000000E-01 -1.25000000E-01 0.09375
8) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
9) 3.75000000E-01 3.75000000E-01 0.00000000E+00 0.02344
10) 2.50000000E-01 3.75000000E-01 -1.25000000E-01 0.09375
11) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.04688
12) 3.75000000E-01 0.00000000E+00 1.25000000E-01 0.09375
13) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
14) 2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
15) 3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.04688
16) 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 0.09375
17) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
18) 3.75000000E-01 5.00000000E-01 -1.25000000E-01 0.04688
19) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 0.02344
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 8
- Number of bands treated by each node ~4
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029618
r_s = 2.0050
omega_plasma = 16.6009 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 1.670000E+01
--------------------------------------------------------------------------------
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 -13.149 0.000 -0.332 0.004 -0.342 -0.000 -0.340 -0.004
-0.000 0.000 -4.633 -0.003 -0.326 -0.000 -0.325 0.003 -0.329
chi0(G,G') at the 2 th omega 0.0000 16.7000 [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 -3.939 0.000 -0.000 0.002 -0.005 -0.000 -0.004 -0.002
-0.000 0.000 -1.047 -0.002 -0.099 -0.000 -0.097 0.002 -0.100
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 15.1803
dielectric constant without local fields = 16.9587
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 22.53 [%]
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
0.066 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.066 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
Upper and lower wings at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
0.524 0.009 -0.009 -0.026 0.026 0.026 -0.026 -0.009 0.009
-0.000 0.009 0.009 -0.026 -0.026 0.026 0.026 -0.009 -0.009
1 2 3 4 5 6 7 8 9
0.524 0.009 -0.009 -0.026 0.026 0.026 -0.026 -0.009 0.009
-0.000 -0.009 -0.009 0.026 0.026 -0.026 -0.026 0.009 0.009
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.250000, 0.250000, 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 -11.233 -2.168 -0.356 -0.356 -2.168 -0.357 -2.167 -2.167 -0.355
0.000 -2.168 0.355 -0.356 2.168 -0.357 2.167 -2.168 0.356
2 -2.168 -11.921 -0.001 -0.584 0.001 -0.594 0.000 -0.508 -0.001
2.168 0.000 -3.151 -0.004 0.187 0.001 0.187 0.002 -0.301
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.386 -0.376 0.036 0.036 -0.375 0.036 -0.375 -0.375 0.037
0.000 -0.376 -0.037 0.036 0.375 0.036 0.375 -0.375 -0.036
2 -0.376 -3.509 -0.001 -0.048 0.001 -0.052 0.000 -0.007 -0.000
0.376 0.000 -0.878 -0.002 -0.010 -0.000 -0.009 0.001 -0.055
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 65.99 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.250000, 0.125000, 0.125000) [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 -7.458 -1.693 0.934 -1.283 -1.283 0.934 -1.693 -1.282 -1.282
0.000 -1.693 -0.934 -1.282 1.283 0.934 1.693 -1.283 1.282
2 -1.693 -11.866 0.000 -0.774 0.002 -0.386 -0.000 -0.781 -0.002
1.693 0.000 -3.920 -0.006 -0.053 -0.000 0.079 0.006 -0.057
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.739 -0.298 0.199 -0.128 -0.128 0.199 -0.298 -0.128 -0.128
0.000 -0.298 -0.199 -0.128 0.128 0.199 0.298 -0.128 0.128
2 -0.298 -3.567 0.000 -0.021 0.001 -0.019 -0.000 -0.024 -0.001
0.298 0.000 -0.984 -0.003 -0.038 -0.000 -0.024 0.003 -0.039
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 75.87 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.000000,-0.250000, 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 -8.742 -1.822 -1.016 -1.823 -1.018 -1.823 -1.017 2.274 -1.482
0.000 -1.823 1.017 -1.821 1.017 -1.823 1.017 2.274 1.482
2 -1.822 -12.651 0.002 -0.746 -0.001 -0.751 -0.003 0.274 0.001
1.823 0.000 -3.310 -0.003 0.057 0.002 0.057 0.005 -0.027
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.075 -0.275 -0.059 -0.276 -0.059 -0.275 -0.059 0.358 -0.383
0.000 -0.276 0.059 -0.275 0.059 -0.275 0.059 0.358 0.383
2 -0.275 -3.730 0.001 -0.034 -0.001 -0.037 -0.001 0.011 0.000
0.276 0.000 -0.894 -0.002 -0.055 0.001 -0.054 0.003 -0.023
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 70.75 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.250000, 0.500000, 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 -16.044 -2.392 -1.732 -1.878 -2.539 -1.878 -2.542 -2.141 0.172
0.000 -2.387 1.731 -1.881 2.541 -1.879 2.538 -2.141 -0.169
2 -2.392 -11.944 -0.002 -0.406 -0.002 -0.411 -0.000 0.015 -0.001
2.387 0.000 -1.877 0.000 0.132 0.001 0.131 -0.002 -0.343
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.041 -0.545 -0.470 -0.258 -0.562 -0.258 -0.562 -0.555 0.225
0.000 -0.542 0.470 -0.259 0.562 -0.258 0.561 -0.555 -0.223
2 -0.545 -3.523 -0.001 -0.134 -0.001 -0.137 -0.000 0.038 -0.000
0.542 0.000 -0.538 -0.000 0.008 0.000 0.008 -0.001 -0.096
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 50.73 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.250000,-0.125000, 0.125000) [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 -12.571 -2.192 0.208 -2.233 -1.466 -1.464 -2.233 0.208 -2.192
0.000 -2.192 -0.207 -2.232 1.464 -1.463 2.233 0.207 2.192
2 -2.192 -11.067 0.001 -0.532 -0.000 -0.621 -0.002 -0.457 -0.001
2.192 0.000 -3.226 0.002 -0.128 0.001 0.167 0.004 0.217
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.685 -0.443 0.178 -0.361 -0.190 -0.189 -0.361 0.178 -0.443
0.000 -0.443 -0.178 -0.360 0.189 -0.189 0.360 0.178 0.443
2 -0.443 -3.282 0.001 -0.003 -0.000 -0.041 -0.001 -0.038 -0.001
0.443 0.000 -0.879 0.000 -0.021 0.001 -0.006 0.002 -0.014
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 62.79 [%]
--------------------------------------------------------------------------------
q-point number 7 q = ( 0.000000, 0.375000,-0.125000) [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 -14.156 -2.284 -2.215 -1.207 -2.371 -2.283 -2.215 -1.821 1.695
0.000 -2.281 2.211 -1.208 2.373 -2.281 2.213 -1.820 -1.694
2 -2.284 -13.940 -0.003 0.045 -0.003 -0.452 0.002 -0.111 0.004
2.281 0.000 -2.158 -0.003 0.175 -0.001 0.153 0.004 -0.559
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.667 -0.388 -0.496 -0.130 -0.527 -0.387 -0.495 -0.536 0.418
0.000 -0.386 0.494 -0.131 0.528 -0.386 0.495 -0.536 -0.418
2 -0.388 -3.969 -0.001 -0.074 -0.001 -0.137 0.001 0.001 0.002
0.386 0.000 -0.610 -0.002 -0.002 -0.001 0.002 0.002 -0.166
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 54.25 [%]
--------------------------------------------------------------------------------
q-point number 8 q = (-0.125000,-0.125000, 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 -4.662 0.282 -1.320 -1.320 0.281 -1.320 0.281 0.281 -1.320
0.000 0.281 1.321 -1.320 -0.281 -1.320 -0.281 0.282 1.320
2 0.282 -13.923 0.001 -0.473 0.004 -0.485 -0.002 0.720 -0.002
-0.281 0.000 -4.078 -0.000 -0.528 0.000 -0.529 0.000 -0.324
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.381 0.083 -0.174 -0.174 0.083 -0.174 0.083 0.083 -0.174
0.000 0.083 0.175 -0.174 -0.083 -0.174 -0.083 0.083 0.174
2 0.083 -4.054 0.000 -0.011 0.002 -0.017 -0.001 0.028 -0.001
-0.083 0.000 -1.004 -0.000 -0.139 0.001 -0.138 0.001 -0.087
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 81.55 [%]
--------------------------------------------------------------------------------
q-point number 9 q = ( 0.375000, 0.375000, 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 -15.015 -2.401 -1.076 -1.076 -2.399 -1.076 -2.398 -2.399 -1.072
0.000 -2.400 1.072 -1.076 2.399 -1.076 2.398 -2.400 1.075
2 -2.401 -10.751 -0.001 -0.490 0.000 -0.497 0.000 -0.110 0.001
2.400 0.000 -2.401 -0.004 0.238 0.001 0.238 0.002 -0.213
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.652 -0.533 -0.137 -0.137 -0.532 -0.137 -0.532 -0.532 -0.135
0.000 -0.532 0.135 -0.137 0.532 -0.137 0.532 -0.532 0.137
2 -0.533 -3.149 -0.001 -0.080 0.000 -0.083 0.000 0.028 0.000
0.532 0.000 -0.688 -0.002 -0.001 -0.001 -0.001 0.001 -0.027
Average fulfillment of the sum rule on Im[epsilon] for q-point 9 : 52.27 [%]
--------------------------------------------------------------------------------
q-point number 10 q = ( 0.250000, 0.375000,-0.125000) [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 -16.012 -2.442 -1.791 -0.853 -2.404 -1.792 -2.439 -2.404 -0.851
0.000 -2.440 1.787 -0.857 2.404 -1.791 2.438 -2.405 0.855
2 -2.442 -11.371 -0.002 -0.373 0.001 -0.384 -0.001 -0.133 0.001
2.440 0.000 -2.016 -0.002 0.232 0.001 0.092 -0.001 -0.135
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.856 -0.541 -0.344 0.014 -0.550 -0.344 -0.539 -0.550 0.015
0.000 -0.540 0.342 0.012 0.550 -0.344 0.538 -0.550 -0.013
2 -0.541 -3.334 -0.001 -0.097 0.000 -0.104 -0.000 0.034 0.001
0.540 0.000 -0.602 -0.001 -0.004 -0.001 0.012 -0.000 -0.051
Average fulfillment of the sum rule on Im[epsilon] for q-point 10 : 51.28 [%]
--------------------------------------------------------------------------------
q-point number 11 q = ( 0.000000, 0.250000,-0.250000) [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 -14.788 -2.344 -2.341 0.062 -2.151 -2.342 -2.340 -2.151 0.063
0.000 -2.341 2.337 0.060 2.151 -2.341 2.339 -2.151 -0.060
2 -2.344 -13.097 -0.004 0.369 -0.000 -0.418 0.000 -0.342 0.000
2.341 0.000 -2.115 -0.000 0.109 0.001 0.132 -0.001 -0.115
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.452 -0.421 -0.419 0.186 -0.519 -0.420 -0.419 -0.519 0.186
0.000 -0.419 0.418 0.185 0.519 -0.419 0.419 -0.519 -0.185
2 -0.421 -3.806 -0.002 -0.015 0.000 -0.108 -0.000 -0.003 0.000
0.419 0.000 -0.646 -0.000 -0.006 -0.001 -0.003 -0.000 -0.108
Average fulfillment of the sum rule on Im[epsilon] for q-point 11 : 55.32 [%]
--------------------------------------------------------------------------------
q-point number 12 q = ( 0.375000, 0.000000, 0.125000) [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 -12.717 -1.842 1.590 -2.132 -1.643 -1.299 -2.386 -1.298 -2.385
0.000 -1.842 -1.590 -2.129 1.643 -1.299 2.384 -1.299 2.386
2 -1.842 -10.272 0.001 -0.353 0.002 -0.372 -0.004 -0.370 -0.000
1.842 0.000 -3.592 0.002 -0.137 -0.003 0.180 0.005 0.180
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -1.960 -0.486 0.370 -0.334 -0.340 -0.104 -0.442 -0.104 -0.441
0.000 -0.486 -0.370 -0.333 0.340 -0.104 0.441 -0.104 0.441
2 -0.486 -3.045 0.000 -0.004 0.001 -0.037 -0.002 -0.036 -0.001
0.486 0.000 -0.896 0.001 -0.014 -0.001 -0.011 0.003 -0.011
Average fulfillment of the sum rule on Im[epsilon] for q-point 12 : 59.92 [%]
--------------------------------------------------------------------------------
q-point number 13 q = ( 0.000000, 0.500000, 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 -13.809 -2.118 -2.212 -2.120 -2.207 -2.119 -2.211 -1.664 2.731
0.000 -2.118 2.207 -2.120 2.212 -2.119 2.211 -1.664 -2.731
2 -2.118 -14.536 -0.003 -0.276 -0.002 -0.282 -0.001 0.160 0.003
2.118 0.000 -2.114 -0.002 0.187 -0.002 0.186 0.007 -1.011
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.207 -0.425 -0.569 -0.426 -0.567 -0.426 -0.569 -0.552 0.505
0.000 -0.425 0.567 -0.426 0.569 -0.426 0.569 -0.552 -0.505
2 -0.425 -4.077 -0.001 -0.143 -0.001 -0.146 -0.001 0.013 0.001
0.425 0.000 -0.514 -0.002 0.005 -0.001 0.005 0.004 -0.158
Average fulfillment of the sum rule on Im[epsilon] for q-point 13 : 53.13 [%]
--------------------------------------------------------------------------------
q-point number 14 q = ( 0.250000,-0.375000, 0.125000) [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 -16.271 -2.344 -1.747 -2.488 -2.430 -2.053 -2.550 0.482 -1.988
0.000 -2.345 1.755 -2.487 2.423 -2.050 2.547 0.480 1.987
2 -2.344 -9.563 0.003 -0.043 -0.002 -0.010 0.000 -0.542 -0.001
2.345 0.000 -2.187 0.000 0.118 0.002 0.165 0.002 0.218
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.457 -0.583 -0.261 -0.590 -0.486 -0.573 -0.574 0.302 -0.561
0.000 -0.583 0.264 -0.589 0.483 -0.572 0.572 0.301 0.561
2 -0.583 -2.813 0.001 0.053 -0.001 0.014 0.000 -0.042 -0.000
0.583 0.000 -0.526 0.000 -0.007 0.002 0.001 0.001 -0.025
Average fulfillment of the sum rule on Im[epsilon] for q-point 14 : 50.12 [%]
--------------------------------------------------------------------------------
q-point number 15 q = ( 0.375000,-0.375000, 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 -16.661 -2.001 -0.966 -2.539 -2.543 -2.538 -2.540 -0.966 -2.002
0.000 -2.002 0.973 -2.534 2.538 -2.536 2.537 -0.972 2.002
2 -2.001 -8.130 0.001 0.359 -0.001 0.353 -0.000 -0.229 -0.000
2.002 0.000 -2.438 0.001 0.173 0.003 0.175 0.001 -0.010
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.797 -0.578 -0.049 -0.604 -0.606 -0.603 -0.604 -0.048 -0.579
0.000 -0.579 0.052 -0.601 0.603 -0.602 0.603 -0.052 0.579
2 -0.578 -2.299 0.000 0.063 -0.000 0.059 -0.000 -0.027 -0.000
0.579 0.000 -0.506 0.000 -0.015 0.003 -0.014 0.001 -0.036
Average fulfillment of the sum rule on Im[epsilon] for q-point 15 : 47.18 [%]
--------------------------------------------------------------------------------
q-point number 16 q = ( 0.250000,-0.375000,-0.125000) [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 -16.792 -2.191 -0.837 -2.330 -2.590 -2.587 -2.329 -0.835 -2.191
0.000 -2.190 0.842 -2.323 2.586 -2.583 2.327 -0.842 2.191
2 -2.191 -9.083 0.001 0.053 0.001 0.029 -0.000 -0.348 -0.000
2.190 0.000 -2.578 0.001 0.198 0.003 0.080 -0.003 0.216
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.318 -0.567 0.048 -0.516 -0.572 -0.570 -0.516 0.049 -0.567
0.000 -0.566 -0.046 -0.513 0.570 -0.568 0.515 0.046 0.566
2 -0.567 -2.633 0.000 0.017 0.000 0.047 -0.000 -0.042 -0.000
0.566 0.000 -0.636 0.000 -0.012 0.002 -0.009 -0.001 -0.025
Average fulfillment of the sum rule on Im[epsilon] for q-point 16 : 48.72 [%]
--------------------------------------------------------------------------------
q-point number 17 q = ( 0.500000, 0.500000, 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 -16.490 -2.341 -1.648 -1.647 -2.338 -1.648 -2.337 -2.337 -1.641
0.000 -2.339 1.642 -1.648 2.338 -1.648 2.337 -2.339 1.647
2 -2.341 -9.349 -0.001 -0.230 -0.001 -0.235 0.000 0.159 0.001
2.339 0.000 -1.853 -0.002 0.230 -0.001 0.229 0.001 -0.128
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.729 -0.608 -0.373 -0.372 -0.606 -0.372 -0.606 -0.606 -0.369
0.000 -0.607 0.370 -0.372 0.607 -0.372 0.606 -0.607 0.372
2 -0.608 -2.731 -0.001 -0.077 -0.000 -0.079 0.000 0.068 0.001
0.607 0.000 -0.471 -0.001 -0.013 -0.002 -0.013 0.001 -0.023
Average fulfillment of the sum rule on Im[epsilon] for q-point 17 : 47.39 [%]
--------------------------------------------------------------------------------
q-point number 18 q = ( 0.375000, 0.500000,-0.125000) [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 -17.123 -2.341 -2.060 -1.676 -2.320 -2.062 -2.337 -2.318 -1.671
0.000 -2.337 2.053 -1.682 2.318 -2.057 2.334 -2.321 1.680
2 -2.341 -9.912 -0.003 -0.334 -0.001 -0.076 -0.001 0.168 0.003
2.337 0.000 -1.525 -0.001 0.210 -0.000 0.072 -0.001 -0.068
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.796 -0.620 -0.509 -0.242 -0.590 -0.510 -0.619 -0.589 -0.240
0.000 -0.619 0.506 -0.245 0.589 -0.508 0.617 -0.590 0.244
2 -0.620 -2.915 -0.001 -0.127 -0.000 -0.082 -0.000 0.072 0.001
0.619 0.000 -0.414 -0.001 -0.017 -0.001 -0.000 -0.000 -0.032
Average fulfillment of the sum rule on Im[epsilon] for q-point 18 : 47.00 [%]
--------------------------------------------------------------------------------
q-point number 19 q = ( 0.250000, 0.500000,-0.250000) [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 -17.465 -2.440 -2.336 -1.806 -2.163 -2.337 -2.435 -2.161 -1.802
0.000 -2.436 2.329 -1.813 2.162 -2.334 2.433 -2.164 1.813
2 -2.440 -10.318 -0.003 -0.447 -0.000 -0.035 -0.001 0.308 0.003
2.436 0.000 -1.215 -0.001 0.177 -0.000 -0.047 -0.001 0.147
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.966 -0.626 -0.595 -0.192 -0.583 -0.596 -0.624 -0.583 -0.190
0.000 -0.624 0.592 -0.195 0.583 -0.594 0.623 -0.584 0.195
2 -0.626 -3.043 -0.001 -0.154 -0.000 -0.055 -0.000 0.076 0.001
0.624 0.000 -0.338 -0.001 -0.021 -0.001 0.002 -0.000 -0.041
Average fulfillment of the sum rule on Im[epsilon] for q-point 19 : 46.59 [%]
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 2, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 19, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 137, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
Unit cell volume ucvol= 2.7010716E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
2) -1.25000000E-01 -3.75000000E-01 0.00000000E+00 0.09375
3) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.02344
4) -1.25000000E-01 -2.50000000E-01 1.25000000E-01 0.09375
5) -1.25000000E-01 3.75000000E-01 0.00000000E+00 0.09375
6) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
7) -1.25000000E-01 5.00000000E-01 1.25000000E-01 0.09375
8) -3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.02344
9) -2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
10) -1.25000000E-01 -3.75000000E-01 2.50000000E-01 0.09375
11) -1.25000000E-01 1.25000000E-01 0.00000000E+00 0.04688
12) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.04688
13) -3.75000000E-01 3.75000000E-01 0.00000000E+00 0.04688
14) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
15) -3.75000000E-01 5.00000000E-01 1.25000000E-01 0.04688
16) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.02344
17) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.03125
18) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.01563
19) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00391
2) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.02344
3) 2.50000000E-01 1.25000000E-01 1.25000000E-01 0.04688
4) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.03125
5) 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.09375
6) 2.50000000E-01 -1.25000000E-01 1.25000000E-01 0.09375
7) 0.00000000E+00 3.75000000E-01 -1.25000000E-01 0.09375
8) -1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.02344
9) 3.75000000E-01 3.75000000E-01 0.00000000E+00 0.02344
10) 2.50000000E-01 3.75000000E-01 -1.25000000E-01 0.09375
11) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.04688
12) 3.75000000E-01 0.00000000E+00 1.25000000E-01 0.09375
13) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.01563
14) 2.50000000E-01 -3.75000000E-01 1.25000000E-01 0.09375
15) 3.75000000E-01 -3.75000000E-01 0.00000000E+00 0.04688
16) 2.50000000E-01 -3.75000000E-01 -1.25000000E-01 0.09375
17) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.01172
18) 3.75000000E-01 5.00000000E-01 -1.25000000E-01 0.04688
19) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 0.02344
Together with 48 symmetry operations and time-reversal symmetry
yields 256 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.029618
r_s = 2.0050
omega_plasma = 16.6009 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.5433 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 0.6179 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : -0.3750 -0.3750 0.0000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 27
number of plane-waves for SigmaC and W 27
number of plane-waves for wavefunctions 137
number of bands 12
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 19
number of q-points in IBZ 19
number of symmetry operations 48
number of k-points in BZ 256
number of q-points in BZ 256
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 65
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 137
number of bands 12
number of q-points in IBZ 19
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 2.543
QP_gap : 3.099
Delta_QP_KS: 0.556
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
2 5.815 -11.194 -11.744 1.934 0.795 -0.257 -10.093 1.100 6.915
3 5.815 -11.193 -11.744 1.934 0.795 -0.257 -10.093 1.100 6.915
4 5.815 -11.194 -11.744 1.934 0.795 -0.257 -10.093 1.100 6.915
5 8.358 -10.028 -5.393 -2.555 0.796 -0.256 -8.372 1.656 10.014
6 8.358 -10.028 -5.393 -2.555 0.796 -0.256 -8.372 1.656 10.014
7 8.358 -10.028 -5.393 -2.555 0.796 -0.256 -8.372 1.656 10.014
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0261212902E+01 1.0261212902E+01 1.0261212902E+01 Bohr
amu 2.80855000E+01
bdgw4 4 5
diemac 1.20000000E+01
ecut 4.50000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 3.00000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 2.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 4.50000000E+00 Hartree
ecutwfn4 4.50000000E+00 Hartree
etotal1 -8.8469354905E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
fcart1 -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
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
getden3 0
getden4 0
getscr1 0
getscr2 0
getscr3 0
getscr4 -1
getwfk1 0
getwfk2 0
getwfk3 -1
getwfk4 -2
- gwpara 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 3
inclvkb 0
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
istwfk2 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
istwfk3 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
istwfk4 0 0 0 0 0 0 0 0 0 0
0 0 0 1 0 0 0 1 1
jdtset 1 2 3 4
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt3 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt4 -1.25000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 1.25000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 4.10448516E+01
P mkmem1 5
P mkmem2 10
P mkmem3 10
P mkmem4 10
natom 2
nband1 5
nband2 17
nband3 12
nband4 12
nbdbuf1 0
nbdbuf2 5
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 15 15 15
nkpt1 10
nkpt2 19
nkpt3 19
nkpt4 19
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 1
npweps1 0
npweps2 0
npweps3 65
npweps4 0
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 27
npwwfn1 0
npwwfn2 0
npwwfn3 137
npwwfn4 137
nstep 100
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 0.00000000E+00 Hartree
ppmfrq3 6.13713734E-01 Hartree
ppmfrq4 0.00000000E+00 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 227
strten1 2.0559395129E-04 2.0559395129E-04 2.0559395129E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-10
typat 1 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
wtk3 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
wtk4 0.02344 0.09375 0.02344 0.09375 0.09375 0.09375
0.09375 0.02344 0.09375 0.09375 0.04688 0.04688
0.04688 0.01172 0.04688 0.02344 0.03125 0.01563
0.00391
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3575000000E+00 1.3575000000E+00 1.3575000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5653032254E+00 2.5653032254E+00 2.5653032254E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- 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] 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
-
- [2] 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
-
- [3] 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
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 4.1 wall= 4.7
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.6 wall= 9.3
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