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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 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t42/t42.abi
- output file -> t42.abo
- root for input files -> t42i
- root for output files -> t42o
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 = 1
lnmax = 1 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 14 mffmem = 1 mkmem = 6
mpw = 169 nfft = 4096 nkpt = 6
================================================================================
P This job should need less than 2.029 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.219 Mbytes ; DEN or POT disk file : 0.033 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 = 7 lmnmax = 1
lnmax = 1 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 150 nfft = 4096 nkpt = 6
================================================================================
P This job should need less than 2.019 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.194 Mbytes ; DEN or POT disk file : 0.033 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 = 1
lnmax = 1 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 150 nfft = 4096 nkpt = 6
================================================================================
P This job should need less than 2.019 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.194 Mbytes ; DEN or POT disk file : 0.033 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 = 1
lnmax = 1 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 6
mpw = 150 nfft = 4096 nkpt = 6
================================================================================
P This job should need less than 2.019 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.194 Mbytes ; DEN or POT disk file : 0.033 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 6.7406530879E+00 6.7406530879E+00 6.7406530879E+00 Bohr
amu 1.20110000E+01
diemac 1.20000000E+01
ecut1 1.20000000E+01 Hartree
ecut2 1.15000000E+01 Hartree
ecut3 1.15000000E+01 Hartree
ecut4 1.15000000E+01 Hartree
ecutsigx 1.15000000E+01 Hartree
ecutwfn 1.15000000E+01 Hartree
einterp1 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp3 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp4 1.00000000E+00 5.00000000E+00 0.00000000E+00
0.00000000E+00
enunit 1
- fftalg 512
getqps -1
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
gwcalctyp 25
gw_qprange -14
istwfk 0 0 1 0 1 1
ixc_sigma -428
jdtset 1 2 3 4
kpt -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf2 -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptns_hf3 -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptns_hf4 -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.34813062E+01
P mkmem 6
natom 2
nband 14
nbandhf 4
ndtset 4
ndivsm1 0
ndivsm2 0
ndivsm3 0
ndivsm4 20
ngfft 16 16 16
nkpt 6
nkpthf 32
npwsigx1 0
npwsigx2 137
npwsigx3 137
npwsigx4 137
npwwfn1 0
npwwfn2 137
npwwfn3 137
npwwfn4 137
nstep 250
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 4
optdriver3 4
optdriver4 4
prtebands1 1
prtebands2 1
prtebands3 1
prtebands4 2
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
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
symsigma 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
tolvrs 1.00000000E-15
typat 1 1
usefock1 0
usefock2 1
usefock3 1
usefock4 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9174999628E-01 8.9174999628E-01 8.9174999628E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851632720E+00 1.6851632720E+00 1.6851632720E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
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: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 169, }
cutoff_energies: {ecut: 12.0, 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 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 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= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
--- 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/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
1.48144565E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 154.531 154.481
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 250, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.921084206959 -1.192E+01 1.049E-02 7.930E+00
ETOT 2 -11.927638247937 -6.554E-03 4.045E-05 2.555E-02
ETOT 3 -11.927649781352 -1.153E-05 7.980E-06 7.149E-04
ETOT 4 -11.927650065204 -2.839E-07 1.203E-07 4.341E-07
ETOT 5 -11.927650065298 -9.439E-11 3.199E-08 2.642E-10
ETOT 6 -11.927650065298 3.730E-14 3.523E-10 4.314E-13
ETOT 7 -11.927650065298 -2.132E-14 1.387E-10 1.191E-15
ETOT 8 -11.927650065298 -5.151E-14 1.761E-12 6.679E-19
At SCF step 8 vres2 = 6.68E-19 < tolvrs= 1.00E-15 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.54246074E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.54246074E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.54246074E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703265, 3.3703265, ]
- [ 3.3703265, 0.0000000, 3.3703265, ]
- [ 3.3703265, 3.3703265, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567759E+01
convergence: {deltae: -5.151E-14, res2: 6.679E-19, residm: 1.761E-12, diffor: null, }
etotal : -1.19276501E+01
entropy : 0.00000000E+00
fermie : 4.78039324E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.54246074E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.54246074E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.54246074E-03, ]
pressure_GPa: -1.0422E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
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 4.80470699
2 2.00000 4.80470699
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.315E-15; max= 17.610E-13
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 0.89174999627579 0.89174999627579 0.89174999627579
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= 6.740653087852 6.740653087852 6.740653087852 bohr
= 3.566999985103 3.566999985103 3.566999985103 angstroms
prteigrs : about to open file t42o_DS1_EIG
Fermi (or HOMO) energy (eV) = 13.00811 Average Vxc (eV)= -13.72589
Eigenvalues ( eV ) for nkpt= 6 k points:
kpt# 1, nband= 14, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-6.57462 8.44032 8.93702 8.93702 17.41038 22.89491 25.15771 25.15771
32.97969 35.42306 42.33892 45.36857 45.36857 48.00858
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 : 7.97350333694290E+00
hartree : 9.25817536126328E-01
xc : -4.31056749802099E+00
Ewald energy : -1.27864121744519E+01
psp_core : 1.93481650847052E-01
local_psp : -5.29323659212435E+00
non_local_psp : 1.36976367538285E+00
total_energy : -1.19276500652981E+01
total_energy_eV : -3.24567864474581E+02
band_energy : 1.15142521306647E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.54246074E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.54246074E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.54246074E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0422E+02 GPa]
- sigma(1 1)= 1.04222776E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.04222776E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.04222776E+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: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 11.5, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 25, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getqps/=0, take file _QPS 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)
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 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+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/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 7.9979; Expected = 8.0000
average of density, n = 0.104455
r_s = 1.3172
omega_plasma = 31.1759 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t42o_DS1_QPS
file not found, 1st iteration initialized with KS eigenelements
Number of electrons calculated from density = 7.9979; Expected = 8.0000
average of density, n = 0.104455
r_s = 1.3172
omega_plasma = 31.1759 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9979
QP Band energy [Ha] = 1.15142521306647E+00
QP Hartree energy [Ha] = 9.22794983525477E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.5506 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.3785 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 137
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 137
number of bands 14
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 1
frequency step for dSigma/dE [eV] 0.00
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
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 8.473
QP_gap : 10.381
Delta_QP_KS: 1.908
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -6.575 -15.008 -6.575 -3.568 -5.554 0.000 1.000 0.000 -5.554 -2.546 -9.121 -9.127
2 8.440 -16.436 8.440 11.703 -4.606 0.000 1.000 0.000 -4.606 -1.344 7.096 7.096
3 8.937 -15.982 8.937 12.112 -4.307 0.000 1.000 0.000 -4.307 -1.133 7.804 7.801
4 8.937 -15.982 8.937 12.112 -4.307 0.000 1.000 0.000 -4.307 -1.133 7.804 7.801
5 17.410 -14.551 17.410 20.336 -2.150 0.000 1.000 0.000 -2.150 0.775 18.186 18.189
6 22.895 -13.616 22.895 25.685 -1.638 0.000 1.000 0.000 -1.638 1.152 24.047 24.045
7 25.158 -16.252 25.158 28.375 -2.036 0.000 1.000 0.000 -2.036 1.181 26.339 26.342
8 25.158 -16.252 25.158 28.375 -2.036 0.000 1.000 0.000 -2.036 1.181 26.339 26.342
9 32.980 -15.253 32.980 36.080 -1.584 0.000 1.000 0.000 -1.584 1.516 34.496 34.496
10 35.423 -13.644 35.423 38.276 -1.115 0.000 1.000 0.000 -1.115 1.738 37.161 37.163
11 42.339 -14.005 42.339 45.118 -1.378 0.000 1.000 0.000 -1.378 1.401 43.740 43.740
12 45.369 -12.128 45.369 47.907 -0.752 0.000 1.000 0.000 -0.752 1.786 47.155 47.155
13 45.369 -12.128 45.369 47.907 -0.752 0.000 1.000 0.000 -0.752 1.786 47.155 47.155
14 48.009 -12.009 48.009 50.537 -0.807 0.000 1.000 0.000 -0.807 1.721 49.729 49.731
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 10.722
QP_gap : 12.800
Delta_QP_KS: 2.078
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -4.364 -15.212 -4.364 -1.322 -5.429 0.000 1.000 0.000 -5.429 -2.387 -6.751 -6.757
2 4.105 -15.822 4.105 7.253 -4.803 0.000 1.000 0.000 -4.803 -1.655 2.450 2.447
3 5.275 -15.241 5.275 8.322 -4.379 0.000 1.000 0.000 -4.379 -1.333 3.942 3.940
4 10.067 -16.286 10.067 13.297 -4.335 0.000 1.000 0.000 -4.335 -1.105 8.962 8.961
5 20.789 -14.543 20.789 23.720 -1.958 0.000 1.000 0.000 -1.958 0.973 21.762 21.763
6 23.267 -15.774 23.267 26.381 -1.970 0.000 1.000 0.000 -1.970 1.145 24.411 24.411
7 25.493 -15.681 25.493 28.642 -1.977 0.000 1.000 0.000 -1.977 1.172 26.665 26.669
8 26.954 -15.469 26.954 30.067 -1.720 0.000 1.000 0.000 -1.720 1.393 28.347 28.347
9 32.805 -14.121 32.805 35.715 -1.286 0.000 1.000 0.000 -1.286 1.623 34.429 34.432
10 33.416 -12.976 33.416 36.076 -1.359 0.000 1.000 0.000 -1.359 1.301 34.717 34.718
11 38.333 -14.900 38.333 41.371 -1.191 0.000 1.000 0.000 -1.191 1.848 40.180 40.181
12 45.707 -12.344 45.707 48.314 -0.840 0.000 1.000 0.000 -0.840 1.767 47.474 47.474
13 48.527 -13.313 48.527 51.231 -1.026 0.000 1.000 0.000 -1.026 1.677 50.204 50.206
14 54.441 -13.458 54.441 57.185 -0.909 0.000 1.000 0.000 -0.909 1.836 56.276 56.278
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 10.652
QP_gap : 12.829
Delta_QP_KS: 2.177
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -0.030 -15.567 -0.030 3.074 -5.149 0.000 1.000 0.000 -5.149 -2.045 -2.075 -2.080
2 -0.030 -15.567 -0.030 3.074 -5.149 0.000 1.000 0.000 -5.149 -2.045 -2.075 -2.080
3 6.735 -15.784 6.735 9.872 -4.475 0.000 1.000 0.000 -4.475 -1.337 5.397 5.397
4 6.735 -15.784 6.735 9.872 -4.475 0.000 1.000 0.000 -4.475 -1.337 5.397 5.397
5 17.387 -13.649 17.387 20.176 -1.949 0.000 1.000 0.000 -1.949 0.840 18.227 18.231
6 17.387 -13.649 17.387 20.176 -1.949 0.000 1.000 0.000 -1.949 0.840 18.227 18.231
7 30.820 -16.790 30.820 34.132 -1.665 0.000 1.000 0.000 -1.665 1.647 32.467 32.467
8 30.820 -16.790 30.820 34.132 -1.665 0.000 1.000 0.000 -1.665 1.647 32.467 32.467
9 36.967 -15.315 36.967 40.093 -1.300 0.000 1.000 0.000 -1.300 1.826 38.793 38.793
10 36.967 -15.315 36.967 40.093 -1.300 0.000 1.000 0.000 -1.300 1.826 38.793 38.794
11 45.270 -13.519 45.270 48.091 -1.130 0.000 1.000 0.000 -1.130 1.691 46.961 46.962
12 45.270 -13.519 45.270 48.091 -1.130 0.000 1.000 0.000 -1.130 1.691 46.961 46.962
13 51.093 -14.055 51.093 53.879 -1.147 0.000 1.000 0.000 -1.147 1.639 52.732 52.732
14 51.093 -14.055 51.093 53.879 -1.147 0.000 1.000 0.000 -1.147 1.640 52.732 52.732
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 19.044
QP_gap : 21.516
Delta_QP_KS: 2.472
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 0.782 -15.917 0.782 3.945 -5.216 0.000 1.000 0.000 -5.216 -2.053 -1.271 -1.272
2 0.782 -15.917 0.782 3.945 -5.216 0.000 1.000 0.000 -5.216 -2.053 -1.271 -1.271
3 4.553 -14.925 4.553 7.545 -4.328 0.000 1.000 0.000 -4.328 -1.335 3.217 3.209
4 4.553 -14.925 4.553 7.545 -4.328 0.000 1.000 0.000 -4.328 -1.335 3.217 3.209
5 23.597 -14.209 23.597 26.489 -1.755 0.000 1.000 0.000 -1.755 1.137 24.734 24.739
6 23.597 -14.209 23.597 26.489 -1.755 0.000 1.000 0.000 -1.755 1.137 24.734 24.739
7 25.412 -15.945 25.412 28.579 -1.909 0.000 1.000 0.000 -1.909 1.258 26.670 26.668
8 25.412 -15.945 25.412 28.579 -1.909 0.000 1.000 0.000 -1.909 1.258 26.670 26.668
9 34.939 -15.559 34.939 38.087 -1.435 0.000 1.000 0.000 -1.435 1.713 36.652 36.653
10 34.939 -15.559 34.939 38.087 -1.435 0.000 1.000 0.000 -1.435 1.713 36.652 36.654
11 43.613 -13.657 43.613 46.419 -1.060 0.000 1.000 0.000 -1.060 1.746 45.359 45.361
12 43.613 -13.657 43.613 46.419 -1.060 0.000 1.000 0.000 -1.060 1.746 45.359 45.361
13 55.826 -13.061 55.826 58.527 -0.881 0.000 1.000 0.000 -0.881 1.819 57.645 57.646
14 55.826 -13.061 55.826 58.527 -0.881 0.000 1.000 0.000 -0.881 1.820 57.645 57.646
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 11.161
QP_gap : 13.194
Delta_QP_KS: 2.032
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -3.076 -15.647 -3.076 0.040 -5.498 0.000 1.000 0.000 -5.498 -2.383 -5.459 -5.460
2 -0.635 -14.693 -0.635 2.318 -4.798 0.000 1.000 0.000 -4.798 -1.845 -2.480 -2.487
3 10.298 -16.391 10.298 13.547 -4.356 0.000 1.000 0.000 -4.356 -1.106 9.191 9.191
4 10.298 -16.391 10.298 13.547 -4.356 0.000 1.000 0.000 -4.356 -1.106 9.191 9.191
5 21.459 -15.521 21.459 24.586 -2.201 0.000 1.000 0.000 -2.201 0.926 22.385 22.389
6 21.657 -15.046 21.657 24.649 -1.983 0.000 1.000 0.000 -1.983 1.009 22.666 22.665
7 21.657 -15.046 21.657 24.649 -1.983 0.000 1.000 0.000 -1.983 1.009 22.666 22.665
8 28.492 -13.654 28.492 31.297 -1.229 0.000 1.000 0.000 -1.229 1.576 30.068 30.069
9 35.212 -14.147 35.212 38.156 -1.218 0.000 1.000 0.000 -1.218 1.727 36.938 36.941
10 37.038 -14.593 37.038 40.034 -1.205 0.000 1.000 0.000 -1.205 1.791 38.829 38.830
11 39.150 -13.963 39.150 41.986 -1.175 0.000 1.000 0.000 -1.175 1.661 40.811 40.812
12 39.150 -13.963 39.150 41.986 -1.175 0.000 1.000 0.000 -1.175 1.661 40.811 40.813
13 46.825 -13.996 46.825 49.650 -1.242 0.000 1.000 0.000 -1.242 1.584 48.408 48.409
14 46.825 -13.996 46.825 49.650 -1.242 0.000 1.000 0.000 -1.242 1.584 48.408 48.409
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 5.551
QP_gap : 7.279
Delta_QP_KS: 1.728
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -8.934 -14.854 -8.934 -5.955 -5.701 0.000 1.000 0.000 -5.701 -2.721 -11.656 -11.661
2 13.008 -16.732 13.008 16.329 -4.227 0.000 1.000 0.000 -4.227 -0.906 12.102 12.101
3 13.008 -16.732 13.008 16.329 -4.227 0.000 1.000 0.000 -4.227 -0.906 12.102 12.101
4 13.008 -16.732 13.008 16.329 -4.227 0.000 1.000 0.000 -4.227 -0.906 12.102 12.101
5 18.559 -15.479 18.559 21.618 -2.238 0.000 1.000 0.000 -2.238 0.822 19.381 19.381
6 18.559 -15.479 18.559 21.618 -2.238 0.000 1.000 0.000 -2.238 0.822 19.381 19.381
7 18.559 -15.479 18.559 21.618 -2.238 0.000 1.000 0.000 -2.238 0.822 19.381 19.381
8 25.765 -16.230 25.765 29.036 -2.003 0.000 1.000 0.000 -2.003 1.268 27.033 27.033
9 31.445 -12.396 31.445 34.108 -1.110 0.000 1.000 0.000 -1.110 1.553 32.998 33.004
10 39.365 -13.988 39.365 42.141 -1.479 0.000 1.000 0.000 -1.479 1.296 40.661 40.661
11 39.365 -13.988 39.365 42.141 -1.479 0.000 1.000 0.000 -1.479 1.296 40.661 40.661
12 40.065 -11.918 40.065 42.560 -0.818 0.000 1.000 0.000 -0.818 1.677 41.742 41.743
13 40.065 -11.918 40.065 42.560 -0.818 0.000 1.000 0.000 -0.818 1.677 41.742 41.743
14 40.065 -11.918 40.065 42.560 -0.818 0.000 1.000 0.000 -0.818 1.677 41.742 41.743
...
New Fermi energy : 5.565692E-01 Ha , 1.514502E+01 eV
New Exchange energy : -6.967454E-01 Ha , -1.895941E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 7.2791 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 6.0873 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : -0.2500 -0.2500 0.0000
writing QP data on file : t42o_DS2_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -2.546 0.000) for band index: 1
. kptgw no: 2; Maximum DeltaE = ( -2.387 0.000) for band index: 1
. kptgw no: 3; Maximum DeltaE = ( -2.045 0.000) for band index: 2
. kptgw no: 4; Maximum DeltaE = ( -2.053 0.000) for band index: 2
. kptgw no: 5; Maximum DeltaE = ( -2.383 0.000) for band index: 1
. kptgw no: 6; Maximum DeltaE = ( -2.721 0.000) for band index: 1
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 11.5, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 25, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getqps/=0, take file _QPS 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)
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 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 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 : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 7.9979; Expected = 8.0000
average of density, n = 0.104455
r_s = 1.3172
omega_plasma = 31.1759 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t42o_DS2_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 7.9978; Expected = 8.0000
average of density, n = 0.104454
r_s = 1.3172
omega_plasma = 31.1759 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9978
QP Band energy [Ha] = 6.75380540513271E-01
QP Hartree energy [Ha] = 9.51598411334218E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.5506 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.3785 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 137
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 137
number of bands 14
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 1
frequency step for dSigma/dE [eV] 0.00
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
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 10.387
QP_gap : 10.380
Delta_QP_KS: -0.007
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -6.575 -15.008 -9.127 -3.478 -5.576 0.000 1.000 0.000 -5.576 0.072 -9.054 -9.054
2 8.440 -16.436 7.096 11.816 -4.636 0.000 1.000 0.000 -4.636 0.085 7.180 7.180
3 8.937 -15.982 7.801 12.216 -4.333 0.000 1.000 0.000 -4.333 0.082 7.883 7.883
4 8.937 -15.982 7.801 12.216 -4.333 0.000 1.000 0.000 -4.333 0.082 7.883 7.883
5 17.410 -14.551 18.189 20.391 -2.128 0.000 1.000 0.000 -2.128 0.074 18.263 18.263
6 22.895 -13.616 24.045 25.725 -1.623 0.000 1.000 0.000 -1.623 0.056 24.102 24.101
7 25.158 -16.252 26.342 28.475 -2.032 0.000 1.000 0.000 -2.032 0.101 26.443 26.443
8 25.158 -16.252 26.342 28.475 -2.032 0.000 1.000 0.000 -2.032 0.101 26.443 26.443
9 32.980 -15.253 34.496 36.174 -1.592 0.000 1.000 0.000 -1.592 0.086 34.583 34.583
10 35.423 -13.644 37.163 38.326 -1.100 0.000 1.000 0.000 -1.100 0.062 37.226 37.226
11 42.339 -14.005 43.740 45.152 -1.375 0.000 1.000 0.000 -1.375 0.037 43.777 43.777
12 45.369 -12.128 47.155 47.912 -0.741 0.000 1.000 0.000 -0.741 0.015 47.170 47.170
13 45.369 -12.128 47.155 47.912 -0.741 0.000 1.000 0.000 -0.741 0.015 47.170 47.170
14 48.009 -12.009 49.731 50.539 -0.793 0.000 1.000 0.000 -0.793 0.015 49.746 49.746
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 12.803
QP_gap : 12.790
Delta_QP_KS: -0.012
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -4.364 -15.212 -6.757 -1.226 -5.457 0.000 1.000 0.000 -5.457 0.073 -6.684 -6.684
2 4.105 -15.822 2.447 7.356 -4.831 0.000 1.000 0.000 -4.831 0.078 2.525 2.525
3 5.275 -15.241 3.940 8.410 -4.394 0.000 1.000 0.000 -4.394 0.077 4.017 4.017
4 10.067 -16.286 8.961 13.408 -4.363 0.000 1.000 0.000 -4.363 0.085 9.045 9.045
5 20.789 -14.543 21.763 23.779 -1.943 0.000 1.000 0.000 -1.943 0.072 21.836 21.836
6 23.267 -15.774 24.411 26.472 -1.969 0.000 1.000 0.000 -1.969 0.093 24.504 24.504
7 25.493 -15.681 26.669 28.721 -1.963 0.000 1.000 0.000 -1.963 0.089 26.758 26.758
8 26.954 -15.469 28.347 30.155 -1.716 0.000 1.000 0.000 -1.716 0.091 28.439 28.439
9 32.805 -14.121 34.432 35.776 -1.277 0.000 1.000 0.000 -1.277 0.067 34.499 34.499
10 33.416 -12.976 34.718 36.090 -1.346 0.000 1.000 0.000 -1.346 0.027 34.745 34.745
11 38.333 -14.900 40.181 41.459 -1.194 0.000 1.000 0.000 -1.194 0.085 40.265 40.266
12 45.707 -12.344 47.474 48.327 -0.831 0.000 1.000 0.000 -0.831 0.022 47.496 47.496
13 48.527 -13.313 50.206 51.257 -1.020 0.000 1.000 0.000 -1.020 0.032 50.237 50.237
14 54.441 -13.458 56.278 57.214 -0.901 0.000 1.000 0.000 -0.901 0.034 56.313 56.313
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 12.834
QP_gap : 12.815
Delta_QP_KS: -0.020
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -0.030 -15.567 -2.080 3.175 -5.178 0.000 1.000 0.000 -5.178 0.076 -2.004 -2.004
2 -0.030 -15.567 -2.080 3.175 -5.178 0.000 1.000 0.000 -5.178 0.076 -2.003 -2.003
3 6.735 -15.784 5.397 9.969 -4.494 0.000 1.000 0.000 -4.494 0.079 5.475 5.475
4 6.735 -15.784 5.397 9.969 -4.494 0.000 1.000 0.000 -4.494 0.079 5.475 5.475
5 17.387 -13.649 18.231 20.206 -1.916 0.000 1.000 0.000 -1.916 0.059 18.290 18.290
6 17.387 -13.649 18.231 20.206 -1.916 0.000 1.000 0.000 -1.916 0.059 18.290 18.290
7 30.820 -16.790 32.467 34.256 -1.673 0.000 1.000 0.000 -1.673 0.116 32.583 32.583
8 30.820 -16.790 32.467 34.256 -1.673 0.000 1.000 0.000 -1.673 0.116 32.583 32.583
9 36.967 -15.315 38.793 40.189 -1.302 0.000 1.000 0.000 -1.302 0.094 38.888 38.888
10 36.967 -15.315 38.794 40.189 -1.301 0.000 1.000 0.000 -1.301 0.094 38.888 38.888
11 45.270 -13.519 46.962 48.129 -1.125 0.000 1.000 0.000 -1.125 0.042 47.004 47.004
12 45.270 -13.519 46.962 48.129 -1.125 0.000 1.000 0.000 -1.125 0.042 47.004 47.004
13 51.093 -14.055 52.732 53.915 -1.146 0.000 1.000 0.000 -1.146 0.036 52.768 52.768
14 51.093 -14.055 52.732 53.915 -1.146 0.000 1.000 0.000 -1.146 0.036 52.769 52.769
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 21.529
QP_gap : 21.516
Delta_QP_KS: -0.013
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 0.782 -15.917 -1.272 4.043 -5.238 0.000 1.000 0.000 -5.238 0.076 -1.195 -1.195
2 0.782 -15.917 -1.271 4.043 -5.238 0.000 1.000 0.000 -5.238 0.076 -1.195 -1.195
3 4.553 -14.925 3.209 7.639 -4.354 0.000 1.000 0.000 -4.354 0.076 3.285 3.285
4 4.553 -14.925 3.209 7.639 -4.354 0.000 1.000 0.000 -4.354 0.076 3.285 3.285
5 23.597 -14.209 24.739 26.527 -1.726 0.000 1.000 0.000 -1.726 0.063 24.801 24.801
6 23.597 -14.209 24.739 26.527 -1.726 0.000 1.000 0.000 -1.726 0.063 24.801 24.801
7 25.412 -15.945 26.668 28.673 -1.910 0.000 1.000 0.000 -1.910 0.096 26.764 26.764
8 25.412 -15.945 26.668 28.673 -1.909 0.000 1.000 0.000 -1.909 0.096 26.764 26.764
9 34.939 -15.559 36.653 38.187 -1.439 0.000 1.000 0.000 -1.439 0.095 36.748 36.748
10 34.939 -15.559 36.654 38.187 -1.438 0.000 1.000 0.000 -1.438 0.095 36.748 36.748
11 43.613 -13.657 45.361 46.466 -1.058 0.000 1.000 0.000 -1.058 0.047 45.408 45.408
12 43.613 -13.657 45.361 46.466 -1.057 0.000 1.000 0.000 -1.057 0.047 45.408 45.408
13 55.826 -13.061 57.646 58.549 -0.874 0.000 1.000 0.000 -0.874 0.029 57.675 57.675
14 55.826 -13.061 57.646 58.549 -0.874 0.000 1.000 0.000 -0.874 0.029 57.675 57.675
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 13.199
QP_gap : 13.202
Delta_QP_KS: 0.003
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -3.076 -15.647 -5.460 0.133 -5.518 0.000 1.000 0.000 -5.518 0.074 -5.386 -5.386
2 -0.635 -14.693 -2.487 2.405 -4.819 0.000 1.000 0.000 -4.819 0.074 -2.413 -2.413
3 10.298 -16.391 9.191 13.660 -4.384 0.000 1.000 0.000 -4.384 0.085 9.276 9.276
4 10.298 -16.391 9.191 13.660 -4.384 0.000 1.000 0.000 -4.384 0.085 9.276 9.276
5 21.459 -15.521 22.389 24.665 -2.187 0.000 1.000 0.000 -2.187 0.089 22.478 22.478
6 21.657 -15.046 22.665 24.715 -1.972 0.000 1.000 0.000 -1.972 0.079 22.744 22.743
7 21.657 -15.046 22.665 24.715 -1.972 0.000 1.000 0.000 -1.972 0.079 22.744 22.744
8 28.492 -13.654 30.069 31.335 -1.208 0.000 1.000 0.000 -1.208 0.058 30.127 30.127
9 35.212 -14.147 36.941 38.220 -1.207 0.000 1.000 0.000 -1.207 0.071 37.012 37.012
10 37.038 -14.593 38.830 40.121 -1.211 0.000 1.000 0.000 -1.211 0.080 38.910 38.910
11 39.150 -13.963 40.812 42.040 -1.175 0.000 1.000 0.000 -1.175 0.053 40.866 40.866
12 39.150 -13.963 40.813 42.040 -1.175 0.000 1.000 0.000 -1.175 0.053 40.866 40.866
13 46.825 -13.996 48.409 49.687 -1.239 0.000 1.000 0.000 -1.239 0.039 48.448 48.448
14 46.825 -13.996 48.409 49.687 -1.239 0.000 1.000 0.000 -1.239 0.039 48.448 48.448
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 7.279
QP_gap : 7.283
Delta_QP_KS: 0.003
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -8.934 -14.854 -11.661 -5.869 -5.721 0.000 1.000 0.000 -5.721 0.071 -11.590 -11.590
2 13.008 -16.732 12.101 16.449 -4.260 0.000 1.000 0.000 -4.260 0.088 12.189 12.189
3 13.008 -16.732 12.101 16.449 -4.260 0.000 1.000 0.000 -4.260 0.088 12.189 12.189
4 13.008 -16.732 12.101 16.449 -4.260 0.000 1.000 0.000 -4.260 0.088 12.189 12.189
5 18.559 -15.479 19.381 21.701 -2.229 0.000 1.000 0.000 -2.229 0.091 19.472 19.472
6 18.559 -15.479 19.381 21.701 -2.229 0.000 1.000 0.000 -2.229 0.091 19.472 19.472
7 18.559 -15.479 19.381 21.701 -2.229 0.000 1.000 0.000 -2.229 0.091 19.472 19.472
8 25.765 -16.230 27.033 29.151 -2.010 0.000 1.000 0.000 -2.010 0.108 27.141 27.141
9 31.445 -12.396 33.004 34.123 -1.080 0.000 1.000 0.000 -1.080 0.039 33.043 33.043
10 39.365 -13.988 40.661 42.174 -1.475 0.000 1.000 0.000 -1.475 0.038 40.699 40.699
11 39.365 -13.988 40.661 42.174 -1.475 0.000 1.000 0.000 -1.475 0.038 40.699 40.699
12 40.065 -11.918 41.743 42.558 -0.803 0.000 1.000 0.000 -0.803 0.012 41.755 41.755
13 40.065 -11.918 41.743 42.558 -0.803 0.000 1.000 0.000 -0.803 0.012 41.755 41.755
14 40.065 -11.918 41.743 42.558 -0.803 0.000 1.000 0.000 -0.803 0.012 41.755 41.755
...
New Fermi energy : 5.595433E-01 Ha , 1.522595E+01 eV
New Exchange energy : -7.003803E-01 Ha , -1.905832E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 7.2826 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 6.0736 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : -0.2500 -0.2500 0.0000
writing QP data on file : t42o_DS3_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 0.101 0.000) for band index: 7
. kptgw no: 2; Maximum DeltaE = ( 0.093 0.000) for band index: 6
. kptgw no: 3; Maximum DeltaE = ( 0.116 -0.000) for band index: 8
. kptgw no: 4; Maximum DeltaE = ( 0.096 0.000) for band index: 8
. kptgw no: 5; Maximum DeltaE = ( 0.089 -0.000) for band index: 5
. kptgw no: 6; Maximum DeltaE = ( 0.108 -0.000) for band index: 8
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 6, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 11.5, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 25, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getqps/=0, take file _QPS 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 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+01 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 : 6
Reduced coordinates and weights :
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 6
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
Together with 48 symmetry operations and time-reversal symmetry
yields 32 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 20
total number of points = 8000
Number of electrons calculated from density = 7.9979; Expected = 8.0000
average of density, n = 0.104455
r_s = 1.3172
omega_plasma = 31.1759 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t42o_DS3_QPS
Number of iteration(s) already performed: 2
Number of electrons calculated from density = 7.9978; Expected = 8.0000
average of density, n = 0.104454
r_s = 1.3172
omega_plasma = 31.1759 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 7.9978
QP Band energy [Ha] = 6.98458635748678E-01
QP Hartree energy [Ha] = 9.49781243043191E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 5.5506 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 4.3785 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
SIGMA fundamental parameters:
Hartree-Fock
number of plane-waves for SigmaX 137
number of plane-waves for SigmaC and W 1
number of plane-waves for wavefunctions 137
number of bands 14
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 6
number of q-points in IBZ 6
number of symmetry operations 48
number of k-points in BZ 32
number of q-points in BZ 32
number of frequencies for dSigma/dE 1
frequency step for dSigma/dE [eV] 0.00
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
matrix elements of self-energy operator (all in [eV])
Self-Consistent on Energies and Wavefunctions
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 10.380
QP_gap : 10.381
Delta_QP_KS: 0.001
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -6.575 -15.008 -9.054 -3.483 -5.576 0.000 1.000 0.000 -5.576 -0.005 -9.059 -9.059
2 8.440 -16.436 7.180 11.809 -4.635 0.000 1.000 0.000 -4.635 -0.006 7.174 7.174
3 8.937 -15.982 7.883 12.210 -4.332 0.000 1.000 0.000 -4.332 -0.005 7.877 7.877
4 8.937 -15.982 7.883 12.210 -4.332 0.000 1.000 0.000 -4.332 -0.005 7.877 7.877
5 17.410 -14.551 18.263 20.386 -2.127 0.000 1.000 0.000 -2.127 -0.004 18.259 18.259
6 22.895 -13.616 24.101 25.718 -1.620 0.000 1.000 0.000 -1.620 -0.003 24.098 24.098
7 25.158 -16.252 26.443 28.468 -2.031 0.000 1.000 0.000 -2.031 -0.006 26.437 26.437
8 25.158 -16.252 26.443 28.468 -2.031 0.000 1.000 0.000 -2.031 -0.006 26.437 26.437
9 32.980 -15.253 34.583 36.172 -1.595 0.000 1.000 0.000 -1.595 -0.006 34.577 34.577
10 35.423 -13.644 37.226 38.324 -1.102 0.000 1.000 0.000 -1.102 -0.004 37.222 37.222
11 42.339 -14.005 43.777 45.150 -1.375 0.000 1.000 0.000 -1.375 -0.003 43.774 43.774
12 45.369 -12.128 47.170 47.912 -0.742 0.000 1.000 0.000 -0.742 -0.001 47.169 47.169
13 45.369 -12.128 47.170 47.912 -0.742 0.000 1.000 0.000 -0.742 -0.001 47.169 47.169
14 48.009 -12.009 49.746 50.540 -0.794 0.000 1.000 0.000 -0.794 -0.000 49.745 49.745
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 12.790
QP_gap : 12.792
Delta_QP_KS: 0.002
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -4.364 -15.212 -6.684 -1.232 -5.456 0.000 1.000 0.000 -5.456 -0.005 -6.688 -6.688
2 4.105 -15.822 2.525 7.350 -4.829 0.000 1.000 0.000 -4.829 -0.005 2.520 2.520
3 5.275 -15.241 4.017 8.404 -4.392 0.000 1.000 0.000 -4.392 -0.005 4.012 4.012
4 10.067 -16.286 9.045 13.401 -4.362 0.000 1.000 0.000 -4.362 -0.006 9.040 9.040
5 20.789 -14.543 21.836 23.772 -1.940 0.000 1.000 0.000 -1.940 -0.004 21.832 21.832
6 23.267 -15.774 24.504 26.467 -1.968 0.000 1.000 0.000 -1.968 -0.005 24.498 24.498
7 25.493 -15.681 26.758 28.714 -1.962 0.000 1.000 0.000 -1.962 -0.006 26.752 26.752
8 26.954 -15.469 28.439 30.148 -1.715 0.000 1.000 0.000 -1.715 -0.006 28.433 28.433
9 32.805 -14.121 34.499 35.774 -1.278 0.000 1.000 0.000 -1.278 -0.004 34.495 34.495
10 33.416 -12.976 34.745 36.090 -1.347 0.000 1.000 0.000 -1.347 -0.002 34.743 34.743
11 38.333 -14.900 40.266 41.456 -1.196 0.000 1.000 0.000 -1.196 -0.005 40.260 40.260
12 45.707 -12.344 47.496 48.327 -0.832 0.000 1.000 0.000 -0.832 -0.002 47.494 47.494
13 48.527 -13.313 50.237 51.256 -1.021 0.000 1.000 0.000 -1.021 -0.002 50.235 50.235
14 54.441 -13.458 56.313 57.212 -0.902 0.000 1.000 0.000 -0.902 -0.002 56.311 56.311
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 12.815
QP_gap : 12.817
Delta_QP_KS: 0.002
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -0.030 -15.567 -2.004 3.169 -5.177 0.000 1.000 0.000 -5.177 -0.005 -2.009 -2.009
2 -0.030 -15.567 -2.003 3.169 -5.177 0.000 1.000 0.000 -5.177 -0.005 -2.008 -2.008
3 6.735 -15.784 5.475 9.962 -4.492 0.000 1.000 0.000 -4.492 -0.005 5.470 5.470
4 6.735 -15.784 5.475 9.962 -4.492 0.000 1.000 0.000 -4.492 -0.005 5.470 5.470
5 17.387 -13.649 18.290 20.202 -1.915 0.000 1.000 0.000 -1.915 -0.003 18.287 18.287
6 17.387 -13.649 18.290 20.202 -1.915 0.000 1.000 0.000 -1.915 -0.003 18.287 18.287
7 30.820 -16.790 32.583 34.248 -1.672 0.000 1.000 0.000 -1.672 -0.007 32.575 32.575
8 30.820 -16.790 32.583 34.248 -1.672 0.000 1.000 0.000 -1.672 -0.007 32.575 32.575
9 36.967 -15.315 38.888 40.185 -1.304 0.000 1.000 0.000 -1.304 -0.006 38.882 38.882
10 36.967 -15.315 38.888 40.185 -1.303 0.000 1.000 0.000 -1.303 -0.006 38.882 38.882
11 45.270 -13.519 47.004 48.127 -1.126 0.000 1.000 0.000 -1.126 -0.003 47.001 47.001
12 45.270 -13.519 47.004 48.127 -1.126 0.000 1.000 0.000 -1.126 -0.003 47.001 47.001
13 51.093 -14.055 52.768 53.912 -1.146 0.000 1.000 0.000 -1.146 -0.002 52.766 52.766
14 51.093 -14.055 52.769 53.912 -1.146 0.000 1.000 0.000 -1.146 -0.002 52.766 52.766
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 21.516
QP_gap : 21.517
Delta_QP_KS: 0.001
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 0.782 -15.917 -1.195 4.037 -5.237 0.000 1.000 0.000 -5.237 -0.005 -1.200 -1.200
2 0.782 -15.917 -1.195 4.037 -5.237 0.000 1.000 0.000 -5.237 -0.005 -1.200 -1.200
3 4.553 -14.925 3.285 7.634 -4.353 0.000 1.000 0.000 -4.353 -0.004 3.281 3.281
4 4.553 -14.925 3.285 7.634 -4.353 0.000 1.000 0.000 -4.353 -0.004 3.281 3.281
5 23.597 -14.209 24.801 26.522 -1.725 0.000 1.000 0.000 -1.725 -0.004 24.798 24.798
6 23.597 -14.209 24.801 26.522 -1.725 0.000 1.000 0.000 -1.725 -0.004 24.798 24.798
7 25.412 -15.945 26.764 28.666 -1.909 0.000 1.000 0.000 -1.909 -0.006 26.758 26.758
8 25.412 -15.945 26.764 28.666 -1.908 0.000 1.000 0.000 -1.908 -0.006 26.758 26.758
9 34.939 -15.559 36.748 38.182 -1.440 0.000 1.000 0.000 -1.440 -0.006 36.742 36.742
10 34.939 -15.559 36.748 38.182 -1.440 0.000 1.000 0.000 -1.440 -0.006 36.742 36.742
11 43.613 -13.657 45.408 46.464 -1.059 0.000 1.000 0.000 -1.059 -0.003 45.405 45.405
12 43.613 -13.657 45.408 46.464 -1.059 0.000 1.000 0.000 -1.059 -0.003 45.405 45.405
13 55.826 -13.061 57.675 58.549 -0.875 0.000 1.000 0.000 -0.875 -0.001 57.673 57.673
14 55.826 -13.061 57.675 58.549 -0.875 0.000 1.000 0.000 -0.875 -0.001 57.674 57.674
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 13.202
QP_gap : 13.202
Delta_QP_KS: 0.000
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -3.076 -15.647 -5.386 0.127 -5.517 0.000 1.000 0.000 -5.517 -0.005 -5.391 -5.391
2 -0.635 -14.693 -2.413 2.400 -4.818 0.000 1.000 0.000 -4.818 -0.004 -2.418 -2.418
3 10.298 -16.391 9.276 13.653 -4.382 0.000 1.000 0.000 -4.382 -0.006 9.270 9.270
4 10.298 -16.391 9.276 13.653 -4.382 0.000 1.000 0.000 -4.382 -0.006 9.270 9.270
5 21.459 -15.521 22.478 24.658 -2.186 0.000 1.000 0.000 -2.186 -0.006 22.473 22.473
6 21.657 -15.046 22.743 24.710 -1.971 0.000 1.000 0.000 -1.971 -0.005 22.739 22.739
7 21.657 -15.046 22.744 24.710 -1.971 0.000 1.000 0.000 -1.971 -0.005 22.739 22.739
8 28.492 -13.654 30.127 31.326 -1.203 0.000 1.000 0.000 -1.203 -0.003 30.124 30.124
9 35.212 -14.147 37.012 38.218 -1.209 0.000 1.000 0.000 -1.209 -0.004 37.008 37.008
10 37.038 -14.593 38.910 40.122 -1.217 0.000 1.000 0.000 -1.217 -0.005 38.905 38.905
11 39.150 -13.963 40.866 42.038 -1.176 0.000 1.000 0.000 -1.176 -0.004 40.862 40.862
12 39.150 -13.963 40.866 42.038 -1.176 0.000 1.000 0.000 -1.176 -0.004 40.862 40.862
13 46.825 -13.996 48.448 49.685 -1.239 0.000 1.000 0.000 -1.239 -0.002 48.446 48.446
14 46.825 -13.996 48.448 49.685 -1.239 0.000 1.000 0.000 -1.239 -0.002 48.446 48.446
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 7.283
QP_gap : 7.284
Delta_QP_KS: 0.002
data: !SigmaeeData |
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
1 -8.934 -14.854 -11.590 -5.874 -5.720 0.000 1.000 0.000 -5.720 -0.004 -11.594 -11.594
2 13.008 -16.732 12.189 16.442 -4.259 0.000 1.000 0.000 -4.259 -0.007 12.182 12.182
3 13.008 -16.732 12.189 16.442 -4.259 0.000 1.000 0.000 -4.259 -0.007 12.182 12.182
4 13.008 -16.732 12.189 16.442 -4.259 0.000 1.000 0.000 -4.259 -0.006 12.183 12.183
5 18.559 -15.479 19.472 21.695 -2.228 0.000 1.000 0.000 -2.228 -0.005 19.467 19.467
6 18.559 -15.479 19.472 21.695 -2.228 0.000 1.000 0.000 -2.228 -0.005 19.467 19.467
7 18.559 -15.479 19.472 21.695 -2.228 0.000 1.000 0.000 -2.228 -0.005 19.467 19.467
8 25.765 -16.230 27.141 29.144 -2.010 0.000 1.000 0.000 -2.010 -0.007 27.134 27.134
9 31.445 -12.396 33.043 34.122 -1.081 0.000 1.000 0.000 -1.081 -0.002 33.041 33.041
10 39.365 -13.988 40.699 42.172 -1.476 0.000 1.000 0.000 -1.476 -0.003 40.697 40.697
11 39.365 -13.988 40.699 42.172 -1.476 0.000 1.000 0.000 -1.476 -0.003 40.697 40.697
12 40.065 -11.918 41.755 42.558 -0.804 0.000 1.000 0.000 -0.804 -0.001 41.754 41.754
13 40.065 -11.918 41.755 42.558 -0.804 0.000 1.000 0.000 -0.804 -0.001 41.754 41.754
14 40.065 -11.918 41.755 42.558 -0.804 0.000 1.000 0.000 -0.804 -0.001 41.754 41.754
...
New Fermi energy : 5.593509E-01 Ha , 1.522071E+01 eV
New Exchange energy : -7.002062E-01 Ha , -1.905358E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 7.2842 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 6.0762 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : -0.2500 -0.2500 0.0000
- Writing interpolated bands to file: t42o_DS4_INTERP
writing QP data on file : t42o_DS4_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -0.006 0.000) for band index: 8
. kptgw no: 2; Maximum DeltaE = ( -0.006 0.000) for band index: 4
. kptgw no: 3; Maximum DeltaE = ( -0.007 0.000) for band index: 7
. kptgw no: 4; Maximum DeltaE = ( -0.006 0.000) for band index: 8
. kptgw no: 5; Maximum DeltaE = ( -0.006 0.000) for band index: 3
. kptgw no: 6; Maximum DeltaE = ( -0.007 -0.000) for band index: 8
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.7406530879E+00 6.7406530879E+00 6.7406530879E+00 Bohr
amu 1.20110000E+01
diemac 1.20000000E+01
ecut1 1.20000000E+01 Hartree
ecut2 1.15000000E+01 Hartree
ecut3 1.15000000E+01 Hartree
ecut4 1.15000000E+01 Hartree
ecutsigx 1.15000000E+01 Hartree
ecutwfn 1.15000000E+01 Hartree
einterp1 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp3 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
einterp4 1.00000000E+00 5.00000000E+00 0.00000000E+00
0.00000000E+00
enunit 1
etotal1 -1.1927650065E+01
etotal2 0.0000000000E+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
fcart2 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
getqps -1
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
gwcalctyp 25
gw_qprange -14
istwfk 0 0 1 0 1 1
ixc_sigma -428
jdtset 1 2 3 4
kpt -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf2 -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptns_hf3 -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptns_hf4 -2.50000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.34813062E+01
P mkmem 6
natom 2
nband 14
nbandhf 4
ndtset 4
ndivsm1 0
ndivsm2 0
ndivsm3 0
ndivsm4 20
ngfft 16 16 16
nkpt 6
nkpthf 32
npwsigx1 0
npwsigx2 137
npwsigx3 137
npwsigx4 137
npwwfn1 0
npwwfn2 137
npwwfn3 137
npwwfn4 137
nstep 250
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 4
optdriver3 4
optdriver4 4
prtebands1 1
prtebands2 1
prtebands3 1
prtebands4 2
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
spgroup 227
strten1 3.5424607384E-03 3.5424607384E-03 3.5424607384E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
symsigma 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
tolvrs 1.00000000E-15
typat 1 1
usefock1 0
usefock2 1
usefock3 1
usefock4 1
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9174999628E-01 8.9174999628E-01 8.9174999628E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851632720E+00 1.6851632720E+00 1.6851632720E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
- 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] Effect of self-consistency on quasiparticles in solids
- F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).
- Comment: in case gwcalctyp >= 10.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006
-
- [2] 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
-
- [3] 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
-
- [4] 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:
-
- [5] 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= 3.4 wall= 3.4
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.4 wall= 3.4
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