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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v67mbpt_t04-t05/t05.abi
- output file -> t05.abo
- root for input files -> t05i
- root for output files -> t05o
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 = 15 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 = 20 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.740 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.170 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 = 7 lmnmax = 1
lnmax = 1 mgfft = 15 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 = 20 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.740 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.170 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 = 1
lnmax = 1 mgfft = 15 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 = 20 mffmem = 1 mkmem = 6
mpw = 92 nfft = 3375 nkpt = 6
================================================================================
P This job should need less than 1.740 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.170 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 6.7406530879E+00 6.7406530879E+00 6.7406530879E+00 Bohr
amu 1.20110000E+01
bdgw 1 8 1 8 1 8 1 8
1 8 1 8
ecut 8.00000000E+00 Hartree
ecuteps 4.00000000E+00 Hartree
ecutsigx 4.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
enunit 1
- fftalg 512
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 28
gwgamma1 0
gwgamma2 1
gwgamma3 0
gw_icutcoul 3
irdqps1 0
irdqps2 0
irdqps3 1
irdscr1 1
irdscr2 0
irdscr3 1
irdsuscep1 0
irdsuscep2 1
irdsuscep3 0
irdwfk 1
istwfk 0 0 1 0 1 1
jdtset 1 2 3
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
kptgw -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
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.34813062E+01
P mkmem 6
natom 2
nband 20
ndtset 3
ngfft 15 15 15
nkpt 6
nkptgw 6
npweps 27
npwsigx 27
npwwfn 65
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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver 4
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
symsigma1 1
symsigma2 1
symsigma3 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
typat 1 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.
================================================================================
== 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: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, }
cutoff_energies: {ecut: 8.0, 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, }
...
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
1.48144565E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
==== 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 = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 4.8905 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 1.7682 [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:
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 65
number of bands 20
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 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 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 65
number of bands 20
number of q-points in IBZ 6
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: 1, }
kpoint : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 8.226
QP_gap : 9.236
Delta_QP_KS: 1.010
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -6.620 -15.025 -24.123 8.684 0.727 -0.375 -15.326 -0.301 -6.920
2 9.059 -16.292 -19.624 3.959 0.825 -0.213 -15.775 0.517 9.577
3 9.731 -15.827 -18.249 3.462 0.833 -0.200 -14.960 0.867 10.597
4 9.731 -15.827 -18.249 3.462 0.833 -0.200 -14.960 0.867 10.597
5 17.957 -14.295 -7.959 -4.127 0.850 -0.177 -12.418 1.877 19.834
6 22.962 -13.642 -6.111 -5.165 0.843 -0.186 -11.647 1.995 24.957
7 27.315 -15.930 -6.886 -5.312 0.828 -0.208 -12.839 3.091 30.406
8 27.315 -15.930 -6.886 -5.312 0.828 -0.208 -12.839 3.091 30.406
...
--- !SelfEnergy_ee
iteration_state: {dtset: 1, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 9.926
QP_gap : 11.122
Delta_QP_KS: 1.196
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -4.273 -15.208 -23.554 7.848 0.736 -0.360 -15.575 -0.366 -4.639
2 4.526 -15.742 -20.582 5.050 0.805 -0.242 -15.573 0.169 4.695
3 6.092 -15.015 -18.617 4.057 0.822 -0.217 -14.641 0.374 6.465
4 11.516 -16.097 -18.246 3.299 0.838 -0.194 -15.135 0.963 12.478
5 21.442 -14.329 -7.099 -4.679 0.846 -0.182 -12.170 2.158 23.600
6 25.318 -15.395 -6.811 -5.226 0.832 -0.202 -12.600 2.794 28.112
7 27.074 -15.250 -6.853 -5.222 0.833 -0.201 -12.605 2.644 29.718
8 27.568 -15.137 -5.747 -6.057 0.819 -0.220 -12.406 2.731 30.299
...
--- !SelfEnergy_ee
iteration_state: {dtset: 1, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 10.135
QP_gap : 11.167
Delta_QP_KS: 1.033
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -0.013 -15.544 -22.296 6.503 0.775 -0.290 -15.737 -0.193 -0.207
2 -0.013 -15.544 -22.296 6.503 0.775 -0.290 -15.737 -0.193 -0.207
3 7.315 -15.666 -19.045 4.123 0.824 -0.214 -15.053 0.613 7.929
4 7.315 -15.666 -19.045 4.123 0.824 -0.214 -15.053 0.613 7.929
5 17.450 -13.607 -7.424 -4.254 0.853 -0.173 -11.962 1.646 19.096
6 17.450 -13.607 -7.424 -4.254 0.853 -0.173 -11.962 1.646 19.096
7 33.419 -16.371 -5.023 -6.921 0.786 -0.273 -12.892 3.479 36.898
8 33.419 -16.371 -5.023 -6.921 0.786 -0.273 -12.892 3.479 36.898
...
--- !SelfEnergy_ee
iteration_state: {dtset: 1, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 19.559
QP_gap : 21.470
Delta_QP_KS: 1.911
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 0.961 -15.845 -22.498 6.336 0.779 -0.283 -16.092 -0.247 0.715
2 0.961 -15.845 -22.498 6.336 0.779 -0.283 -16.092 -0.247 0.715
3 5.172 -14.796 -18.619 4.254 0.818 -0.223 -14.444 0.352 5.525
4 5.172 -14.796 -18.619 4.254 0.818 -0.223 -14.444 0.352 5.525
5 24.731 -13.922 -6.314 -4.929 0.845 -0.184 -11.659 2.263 26.995
6 24.731 -13.922 -6.314 -4.929 0.845 -0.184 -11.659 2.263 26.995
7 26.269 -15.587 -6.543 -5.692 0.825 -0.212 -12.821 2.766 29.034
8 26.269 -15.587 -6.543 -5.692 0.825 -0.212 -12.821 2.766 29.034
...
--- !SelfEnergy_ee
iteration_state: {dtset: 1, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 9.269
QP_gap : 10.370
Delta_QP_KS: 1.101
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -3.087 -15.609 -23.727 7.622 0.737 -0.357 -15.974 -0.365 -3.452
2 -0.289 -14.653 -20.801 6.090 0.773 -0.294 -14.697 -0.044 -0.333
3 12.053 -16.194 -18.335 3.258 0.839 -0.192 -15.257 0.937 12.990
4 12.053 -16.194 -18.335 3.258 0.839 -0.192 -15.257 0.937 12.990
5 21.322 -15.375 -8.055 -4.885 0.837 -0.194 -13.336 2.038 23.360
6 23.226 -14.598 -7.050 -4.701 0.845 -0.183 -12.192 2.406 25.632
7 23.226 -14.598 -7.050 -4.701 0.845 -0.183 -12.192 2.406 25.632
8 29.916 -12.736 -3.754 -6.245 0.822 -0.217 -10.488 2.248 32.164
...
--- !SelfEnergy_ee
iteration_state: {dtset: 1, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 4.890
QP_gap : 6.068
Delta_QP_KS: 1.177
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -9.000 -14.889 -24.750 9.691 0.709 -0.410 -15.010 -0.121 -9.121
2 15.682 -16.510 -17.666 2.614 0.847 -0.180 -15.275 1.234 16.916
3 15.682 -16.510 -17.666 2.614 0.847 -0.180 -15.275 1.234 16.916
4 15.682 -16.510 -17.666 2.614 0.847 -0.180 -15.275 1.234 16.916
5 20.572 -15.124 -8.008 -4.262 0.845 -0.184 -12.712 2.412 22.984
6 20.572 -15.124 -8.008 -4.262 0.845 -0.184 -12.712 2.412 22.984
7 20.572 -15.124 -8.008 -4.262 0.845 -0.184 -12.712 2.412 22.984
8 25.745 -15.935 -6.945 -6.144 0.814 -0.229 -13.619 2.316 28.061
...
New Fermi energy : 6.617053E-01 Ha , 1.800592E+01 eV
New Exchange energy : -2.982961E+00 Ha , -8.117049E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.0679 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 2.1795 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
================================================================================
== 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: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, }
cutoff_energies: {ecut: 8.0, 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, }
...
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 = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 11.7458
dielectric constant without local fields = 12.3283
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 4.8905 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 1.7682 [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:
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 65
number of bands 20
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 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 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 65
number of bands 20
number of q-points in IBZ 6
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: 2, }
kpoint : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 8.226
QP_gap : 9.265
Delta_QP_KS: 1.039
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -6.620 -15.025 -24.123 8.749 0.710 -0.409 -15.273 -0.248 -6.867
2 9.059 -16.292 -19.624 4.064 0.828 -0.208 -15.685 0.607 9.666
3 9.731 -15.827 -18.249 3.585 0.837 -0.195 -14.854 0.973 10.703
4 9.731 -15.827 -18.249 3.585 0.837 -0.195 -14.854 0.973 10.703
5 17.957 -14.295 -7.959 -3.983 0.855 -0.169 -12.283 2.012 19.969
6 22.962 -13.642 -6.111 -4.943 0.849 -0.178 -11.444 2.198 25.159
7 27.315 -15.930 -6.886 -5.184 0.831 -0.203 -12.722 3.208 30.524
8 27.315 -15.930 -6.886 -5.184 0.831 -0.203 -12.722 3.208 30.524
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 9.926
QP_gap : 11.172
Delta_QP_KS: 1.246
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -4.273 -15.208 -23.554 7.958 0.745 -0.342 -15.498 -0.289 -4.562
2 4.526 -15.742 -20.582 5.149 0.809 -0.237 -15.491 0.250 4.776
3 6.092 -15.015 -18.617 4.190 0.825 -0.211 -14.529 0.486 6.577
4 11.516 -16.097 -18.246 3.426 0.841 -0.189 -15.024 1.074 12.589
5 21.442 -14.329 -7.099 -4.505 0.852 -0.174 -12.009 2.320 23.762
6 25.318 -15.395 -6.811 -5.096 0.836 -0.196 -12.479 2.916 28.234
7 27.074 -15.250 -6.853 -5.048 0.837 -0.195 -12.447 2.802 29.876
8 27.568 -15.137 -5.747 -5.865 0.823 -0.215 -12.235 2.902 30.470
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 10.135
QP_gap : 11.233
Delta_QP_KS: 1.099
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -0.013 -15.544 -22.296 6.584 0.776 -0.288 -15.674 -0.131 -0.144
2 -0.013 -15.544 -22.296 6.584 0.776 -0.288 -15.674 -0.131 -0.144
3 7.315 -15.666 -19.045 4.240 0.827 -0.209 -14.954 0.713 8.028
4 7.315 -15.666 -19.045 4.240 0.827 -0.209 -14.954 0.713 8.028
5 17.450 -13.607 -7.424 -4.074 0.859 -0.165 -11.796 1.811 19.261
6 17.450 -13.607 -7.424 -4.074 0.859 -0.165 -11.796 1.811 19.261
7 33.419 -16.371 -5.023 -6.767 0.790 -0.267 -12.754 3.618 37.036
8 33.419 -16.371 -5.023 -6.767 0.790 -0.267 -12.754 3.618 37.036
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 19.559
QP_gap : 21.558
Delta_QP_KS: 1.999
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 0.961 -15.845 -22.498 6.402 0.783 -0.277 -16.041 -0.196 0.765
2 0.961 -15.845 -22.498 6.402 0.783 -0.277 -16.041 -0.196 0.765
3 5.172 -14.796 -18.619 4.390 0.821 -0.217 -14.330 0.466 5.638
4 5.172 -14.796 -18.619 4.390 0.821 -0.217 -14.330 0.466 5.638
5 24.731 -13.922 -6.314 -4.710 0.850 -0.176 -11.458 2.464 27.196
6 24.731 -13.922 -6.314 -4.710 0.850 -0.176 -11.458 2.464 27.196
7 26.269 -15.587 -6.543 -5.558 0.828 -0.207 -12.700 2.887 29.156
8 26.269 -15.587 -6.543 -5.558 0.828 -0.207 -12.700 2.887 29.156
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 9.269
QP_gap : 10.382
Delta_QP_KS: 1.113
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -3.087 -15.609 -23.727 7.697 0.756 -0.323 -15.927 -0.318 -3.405
2 -0.289 -14.653 -20.801 6.188 0.781 -0.281 -14.621 0.032 -0.257
3 12.053 -16.194 -18.335 3.383 0.842 -0.188 -15.148 1.046 13.100
4 12.053 -16.194 -18.335 3.383 0.842 -0.188 -15.148 1.046 13.100
5 21.322 -15.375 -8.055 -4.756 0.842 -0.188 -13.216 2.159 23.481
6 23.226 -14.598 -7.050 -4.551 0.850 -0.177 -12.051 2.547 25.773
7 23.226 -14.598 -7.050 -4.551 0.850 -0.177 -12.051 2.547 25.773
8 29.916 -12.736 -3.754 -5.892 0.830 -0.205 -10.172 2.564 32.480
...
--- !SelfEnergy_ee
iteration_state: {dtset: 2, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 4.890
QP_gap : 6.058
Delta_QP_KS: 1.168
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -9.000 -14.889 -24.750 9.770 0.717 -0.394 -14.955 -0.066 -9.066
2 15.682 -16.510 -17.666 2.748 0.851 -0.175 -15.156 1.353 17.035
3 15.682 -16.510 -17.666 2.748 0.851 -0.175 -15.156 1.353 17.035
4 15.682 -16.510 -17.666 2.748 0.851 -0.175 -15.156 1.353 17.035
5 20.572 -15.124 -8.008 -4.148 0.849 -0.177 -12.603 2.521 23.093
6 20.572 -15.124 -8.008 -4.148 0.849 -0.177 -12.603 2.521 23.093
7 20.572 -15.124 -8.008 -4.148 0.849 -0.177 -12.603 2.521 23.093
8 25.745 -15.935 -6.945 -5.992 0.818 -0.222 -13.481 2.454 28.199
...
New Fermi energy : 6.669316E-01 Ha , 1.814813E+01 eV
New Exchange energy : -2.982961E+00 Ha , -8.117049E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.0582 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 2.2260 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
================================================================================
== 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: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 92, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 28, }
...
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 = 12x 12x 12
total number of points = 1728
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
rdqps: reading QP wavefunctions of the previous step
looking for file t05i_DS3_QPS
Number of iteration(s) already performed: 1
Number of electrons calculated from density = 8.0000; Expected = 8.0000
average of density, n = 0.104483
r_s = 1.3171
omega_plasma = 31.1801 [eV]
--------------------------------------------------------------------------------
QP results after the unitary transformation in the KS subspace:
Number of electrons = 8.0000
QP Band energy [Ha] = 1.44468298602110E+00
QP Hartree energy [Ha] = 8.30446882167305E-01
--------------------------------------------------------------------------------
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 4.8905 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 1.7682 [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:
MODEL GW with 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 65
number of bands 20
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
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 27
dimension of the eps^-1 matrix used 27
number of plane-waves for wavefunctions 65
number of bands 20
number of q-points in IBZ 6
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
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 : 9.392
QP_gap : 9.325
Delta_QP_KS: -0.066
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 -6.620 -15.025 -7.036 8.407 -24.150 8.871 1.000 0.000 -15.279 0.164 -6.872 -6.872
2 9.059 -16.292 9.726 25.342 -19.577 3.983 1.000 0.000 -15.594 0.022 9.748 9.748
3 9.731 -15.827 10.788 25.539 -18.191 3.430 1.000 0.000 -14.761 -0.011 10.778 10.778
4 9.731 -15.827 10.792 25.538 -18.186 3.429 1.000 0.000 -14.757 -0.011 10.781 10.781
5 17.957 -14.295 20.183 32.235 -7.953 -4.176 1.000 0.000 -12.129 -0.077 20.107 20.107
6 22.962 -13.642 25.349 36.594 -6.133 -5.206 1.000 0.000 -11.339 -0.094 25.255 25.255
7 27.315 -15.930 31.040 43.232 -6.879 -5.570 1.000 0.000 -12.449 -0.257 30.783 30.783
8 27.315 -15.930 31.047 43.232 -6.882 -5.561 1.000 0.000 -12.444 -0.259 30.789 30.789
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 11.320
QP_gap : 11.229
Delta_QP_KS: -0.091
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 -4.273 -15.208 -4.777 10.937 -23.605 8.140 1.000 0.000 -15.466 0.248 -4.528 -4.528
2 4.526 -15.742 4.717 20.251 -20.593 5.139 1.000 0.000 -15.454 0.080 4.797 4.797
3 6.092 -15.015 6.540 21.058 -18.546 4.084 1.000 0.000 -14.462 0.056 6.596 6.596
4 11.516 -16.097 12.649 27.595 -18.221 3.265 1.000 0.000 -14.956 -0.010 12.639 12.639
5 21.442 -14.329 23.969 35.686 -7.079 -4.739 1.000 0.000 -11.818 -0.102 23.868 23.868
6 25.318 -15.395 28.668 40.701 -6.816 -5.417 1.000 0.000 -12.233 -0.200 28.468 28.468
7 27.074 -15.250 30.240 42.336 -6.913 -5.387 1.000 0.000 -12.300 -0.204 30.036 30.036
8 27.568 -15.137 30.914 42.778 -5.858 -6.242 1.000 0.000 -12.100 -0.236 30.677 30.678
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 11.313
QP_gap : 11.237
Delta_QP_KS: -0.076
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 -0.013 -15.544 -0.264 15.538 -22.331 6.683 1.000 0.000 -15.647 0.155 -0.109 -0.109
2 -0.013 -15.544 -0.224 15.538 -22.296 6.683 1.000 0.000 -15.613 0.149 -0.075 -0.075
3 7.315 -15.666 8.061 22.966 -18.998 4.115 1.000 0.000 -14.883 0.023 8.083 8.083
4 7.315 -15.666 8.068 22.966 -18.990 4.112 1.000 0.000 -14.877 0.021 8.089 8.089
5 17.450 -13.607 19.380 31.035 -7.451 -4.258 1.000 0.000 -11.709 -0.054 19.326 19.326
6 17.450 -13.607 19.387 31.036 -7.442 -4.261 1.000 0.000 -11.703 -0.054 19.332 19.332
7 33.419 -16.371 37.855 49.773 -5.006 -7.403 1.000 0.000 -12.408 -0.490 37.365 37.353
8 33.419 -16.371 37.855 49.773 -5.007 -7.407 1.000 0.000 -12.414 -0.496 37.359 37.370
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 21.785
QP_gap : 21.601
Delta_QP_KS: -0.185
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 0.961 -15.845 0.649 16.799 -22.507 6.523 1.000 0.000 -15.983 0.167 0.816 0.816
2 0.961 -15.845 0.671 16.799 -22.483 6.519 1.000 0.000 -15.964 0.164 0.835 0.835
3 5.172 -14.796 5.607 19.908 -18.511 4.265 1.000 0.000 -14.246 0.055 5.662 5.662
4 5.172 -14.796 5.627 19.909 -18.493 4.265 1.000 0.000 -14.228 0.053 5.681 5.681
5 24.731 -13.922 27.413 38.702 -6.402 -5.018 1.000 0.000 -11.421 -0.131 27.281 27.282
6 24.731 -13.922 27.436 38.703 -6.381 -5.019 1.000 0.000 -11.400 -0.133 27.303 27.303
7 26.269 -15.587 29.618 41.834 -6.562 -5.878 1.000 0.000 -12.440 -0.223 29.394 29.394
8 26.269 -15.587 29.643 41.833 -6.529 -5.888 1.000 0.000 -12.417 -0.226 29.417 29.417
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 10.581
QP_gap : 10.481
Delta_QP_KS: -0.101
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 -3.087 -15.609 -3.597 12.495 -23.764 7.906 1.000 0.000 -15.858 0.234 -3.363 -3.363
2 -0.289 -14.653 -0.368 14.374 -20.862 6.256 1.000 0.000 -14.606 0.136 -0.232 -0.232
3 12.053 -16.194 13.137 28.228 -18.326 3.231 1.000 0.000 -15.095 -0.004 13.133 13.133
4 12.053 -16.194 13.158 28.228 -18.310 3.234 1.000 0.000 -15.076 -0.006 13.152 13.152
5 21.322 -15.375 23.739 36.668 -8.122 -4.913 1.000 0.000 -13.035 -0.106 23.633 23.633
6 23.226 -14.598 26.048 37.817 -7.072 -4.826 1.000 0.000 -11.898 -0.129 25.919 25.919
7 23.226 -14.598 26.054 37.817 -7.069 -4.825 1.000 0.000 -11.894 -0.130 25.923 25.923
8 29.916 -12.736 32.644 42.672 -3.805 -6.347 1.000 0.000 -10.152 -0.124 32.520 32.520
...
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 6.267
QP_gap : 6.182
Delta_QP_KS: -0.085
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 -9.000 -14.889 -9.171 5.878 -24.767 9.679 1.000 0.000 -15.087 -0.038 -9.209 -9.209
2 15.682 -16.510 17.130 32.169 -17.640 2.562 1.000 0.000 -15.078 -0.039 17.092 17.092
3 15.682 -16.510 17.135 32.169 -17.640 2.566 1.000 0.000 -15.073 -0.039 17.096 17.096
4 15.682 -16.510 17.151 32.170 -17.628 2.569 1.000 0.000 -15.059 -0.041 17.110 17.110
5 20.572 -15.124 23.418 35.686 -8.013 -4.380 1.000 0.000 -12.394 -0.126 23.292 23.292
6 20.572 -15.124 23.420 35.686 -8.013 -4.379 1.000 0.000 -12.392 -0.126 23.294 23.294
7 20.572 -15.124 23.443 35.686 -7.989 -4.383 1.000 0.000 -12.372 -0.129 23.314 23.314
8 25.745 -15.935 28.592 41.666 -7.042 -6.226 1.000 0.000 -13.268 -0.193 28.399 28.399
...
New Fermi energy : 6.695055E-01 Ha , 1.821817E+01 eV
New Exchange energy : -2.979843E+00 Ha , -8.108565E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.1822 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 2.2158 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
Bottom of conduction at : 0.5000 0.5000 0.0000
writing QP data on file : t05o_DS3_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( -0.259 -0.002) for band index: 8
. kptgw no: 2; Maximum DeltaE = ( 0.248 0.001) for band index: 1
. kptgw no: 3; Maximum DeltaE = ( -0.496 0.000) for band index: 8
. kptgw no: 4; Maximum DeltaE = ( -0.226 0.000) for band index: 8
. kptgw no: 5; Maximum DeltaE = ( 0.234 0.002) for band index: 1
. kptgw no: 6; Maximum DeltaE = ( -0.193 -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
bdgw 1 8 1 8 1 8 1 8
1 8 1 8
ecut 8.00000000E+00 Hartree
ecuteps 4.00000000E+00 Hartree
ecutsigx 4.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
enunit 1
etotal1 0.0000000000E+00
etotal2 0.0000000000E+00
etotal3 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
- fftalg 512
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 28
gwgamma1 0
gwgamma2 1
gwgamma3 0
gw_icutcoul 3
irdqps1 0
irdqps2 0
irdqps3 1
irdscr1 1
irdscr2 0
irdscr3 1
irdsuscep1 0
irdsuscep2 1
irdsuscep3 0
irdwfk 1
istwfk 0 0 1 0 1 1
jdtset 1 2 3
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
kptgw -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
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.34813062E+01
P mkmem 6
natom 2
nband 20
ndtset 3
ngfft 15 15 15
nkpt 6
nkptgw 6
npweps 27
npwsigx 27
npwwfn 65
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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver 4
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 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
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
symsigma1 1
symsigma2 1
symsigma3 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
typat 1 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= 2.3 wall= 2.4
================================================================================
Calculation completed.
.Delivered 10 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.3 wall= 2.4
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