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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/t04.abi
- output file -> t04.abo
- root for input files -> t04i
- root for output files -> t04o
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 = 5 mffmem = 1 mkmem = 10
mpw = 87 nfft = 3375 nkpt = 10
================================================================================
P This job should need less than 1.620 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.068 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 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 1.328 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.
================================================================================
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 = 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
bdgw4 1 8 1 8 1 8 1 8
1 8 1 8
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 4.00000000E+00 Hartree
ecuteps4 4.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 4.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
enunit 1
- fftalg 512
getden1 0
getden2 -1
getden3 0
getden4 0
getscr1 0
getscr2 0
getscr3 0
getscr4 -1
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 0
gwcalctyp4 28
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 3
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
istwfk2 0 0 1 0 1 1
istwfk3 0 0 1 0 1 1
istwfk4 0 0 1 0 1 1
jdtset 1 2 3 4
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -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
kpt3 -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
kpt4 -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
kptgw4 -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
kptrlatt1 4 -4 4 -4 4 4 -4 -4 4
kptrlatt2 2 -2 2 -2 2 2 -2 -2 2
kptrlatt3 2 -2 2 -2 2 2 -2 -2 2
kptrlatt4 2 -2 2 -2 2 2 -2 -2 2
kptrlen1 2.69626124E+01
kptrlen2 1.34813062E+01
kptrlen3 1.34813062E+01
kptrlen4 1.34813062E+01
P mkmem1 10
P mkmem2 6
P mkmem3 6
P mkmem4 6
natom 2
nband1 5
nband2 20
nband3 20
nband4 20
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 15 15 15
nkpt1 10
nkpt2 6
nkpt3 6
nkpt4 6
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 6
npweps1 0
npweps2 0
npweps3 27
npweps4 27
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 27
npwwfn1 0
npwwfn2 0
npwwfn3 65
npwwfn4 65
nstep 250
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
prtsuscep1 0
prtsuscep2 0
prtsuscep3 1
prtsuscep4 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
typat 1 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
wtk3 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
wtk4 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: 10, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 87, }
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: 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= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.31865
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.752291 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/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 82.063 81.984
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 250, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.650974376609 -1.165E+01 1.884E-02 2.343E+00
ETOT 2 -11.653051843391 -2.077E-03 7.880E-05 1.229E-02
ETOT 3 -11.653056786854 -4.943E-06 7.680E-05 1.653E-04
ETOT 4 -11.653056865562 -7.871E-08 8.974E-06 2.442E-07
ETOT 5 -11.653056865652 -8.939E-11 2.556E-05 1.090E-10
ETOT 6 -11.653056865652 -8.704E-14 3.364E-06 2.618E-13
At SCF step 6 vres2 = 2.62E-13 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.47191737E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.47191737E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.47191737E-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: -8.704E-14, res2: 2.618E-13, residm: 3.364E-06, diffor: null, }
etotal : -1.16530569E+01
entropy : 0.00000000E+00
fermie : 5.40204664E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.47191737E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.47191737E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.47191737E-03, ]
pressure_GPa: -1.3157E+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 4.74108891
2 2.00000 4.79626910
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.119E-09; max= 33.638E-07
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 t04o_DS1_EIG
Fermi (or HOMO) energy (eV) = 14.69972 Average Vxc (eV)= -13.81341
Eigenvalues ( eV ) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-7.36720 8.62452 11.62744 12.28197 19.97301
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 : 7.28840801507944E+00
hartree : 8.19404515297404E-01
xc : -4.26023994973697E+00
Ewald energy : -1.27864121744519E+01
psp_core : 1.93481650847052E-01
local_psp : -4.51306980421677E+00
non_local_psp : 1.60537088152989E+00
total_energy : -1.16530568656519E+01
total_energy_eV : -3.17095803513661E+02
band_energy : 1.32105443307335E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.47191737E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.47191737E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.47191737E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3157E+02 GPa]
- sigma(1 1)= 1.31568329E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.31568329E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.31568329E+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: 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: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 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= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.31865
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.752291 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t04o_DS2_EIG
Non-SCF case, kpt 1 ( -0.25000 -0.25000 0.00000), residuals and eigenvalues=
1.24E-12 1.35E-11 1.96E-11 6.84E-12 3.68E-11 2.30E-11 2.08E-11 1.39E-11
2.80E-11 8.59E-12 6.18E-12 1.04E-11 6.45E-12 1.67E-11 6.85E-12 9.04E-11
1.92E-11 6.80E-11 8.74E-11 1.41E-05
-2.4326E-01 3.3293E-01 3.5760E-01 3.5760E-01 6.5991E-01 8.4383E-01
1.0038E+00 1.0038E+00 1.2215E+00 1.3570E+00 1.5646E+00 1.6876E+00
1.6876E+00 1.7736E+00 2.0629E+00 2.0629E+00 2.2127E+00 2.3705E+00
2.4204E+00 2.9275E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 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: 0.000E+00, res2: 0.000E+00, residm: 9.880E-11, diffor: 0.000E+00, }
etotal : -1.16530569E+01
entropy : 0.00000000E+00
fermie : 5.40204664E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.74108891
2 2.00000 4.79626910
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.073E-12; max= 98.799E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89174999627579 0.89174999627579 0.89174999627579
length scales= 6.740653087852 6.740653087852 6.740653087852 bohr
= 3.566999985103 3.566999985103 3.566999985103 angstroms
prteigrs : about to open file t04o_DS2_EIG
Eigenvalues ( eV ) for nkpt= 6 k points:
kpt# 1, nband= 20, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
-6.61957 9.05941 9.73087 9.73087 17.95694 22.96190 27.31532 27.31532
33.23834 36.92519 42.57361 45.92121 45.92121 48.26149 56.13450 56.13450
60.21174 64.50573 65.86247 79.66232
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== 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: 3, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 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 the 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
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 4
- Remaining bands to be divided among processors nbcw = 16
- Number of bands treated by each node ~16
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]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 3.118011E+01
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -7.578 0.000 -1.201 -0.002 -1.204 -0.003 -1.198 0.009
-0.000 0.000 -2.572 0.002 -0.871 0.000 -0.871 0.003 -0.863
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
2 0.000 -3.259 0.000 -0.309 -0.001 -0.311 -0.003 -0.307 0.007
-0.000 0.000 -0.569 0.002 -0.189 0.000 -0.189 0.003 -0.182
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 11.3237
dielectric constant without local fields = 11.7799
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 47.54 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.088 0.005 -0.005 -0.014 0.014 0.014 -0.014 -0.005 0.005
-0.000 0.005 0.005 -0.014 -0.014 0.014 0.014 -0.005 -0.005
1 2 3 4 5 6 7 8 9
0.088 0.005 -0.005 -0.014 0.014 0.014 -0.014 -0.005 0.005
-0.000 -0.005 -0.005 0.014 0.014 -0.014 -0.014 0.005 0.005
Upper and lower wings at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
0.536 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
0.000 0.006 0.006 -0.018 -0.018 0.018 0.018 -0.006 -0.006
1 2 3 4 5 6 7 8 9
0.536 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
0.000 -0.006 -0.006 0.018 0.018 -0.018 -0.018 0.006 0.006
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -7.865 -1.264 -0.835 -0.834 -1.263 -0.834 -1.263 -1.261 -0.837
0.000 -1.260 0.835 -0.834 1.263 -0.835 1.264 -1.263 0.835
2 -1.264 -5.720 -0.001 -0.686 -0.001 -0.687 -0.001 -0.625 0.007
1.260 0.000 -1.273 0.001 -0.129 -0.002 -0.127 -0.008 -0.287
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -2.425 -0.399 -0.208 -0.207 -0.399 -0.207 -0.399 -0.397 -0.209
0.000 -0.396 0.208 -0.207 0.399 -0.208 0.399 -0.399 0.208
2 -0.399 -2.515 -0.001 -0.245 -0.001 -0.246 -0.001 -0.120 0.006
0.396 0.000 -0.298 0.001 -0.086 -0.002 -0.084 -0.006 -0.068
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 71.79 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.250000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -5.897 -0.913 -0.058 -1.057 -1.056 -0.058 -0.913 -1.056 -1.058
0.000 -0.913 0.058 -1.055 1.057 -0.058 0.913 -1.059 1.056
2 -0.913 -6.095 -0.000 -0.882 0.001 -0.776 0.000 -0.881 0.003
0.913 0.000 -1.795 0.006 -0.400 -0.000 -0.403 -0.005 -0.389
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -1.478 -0.307 0.073 -0.241 -0.241 0.073 -0.307 -0.241 -0.242
0.000 -0.306 -0.073 -0.240 0.241 0.073 0.307 -0.242 0.241
2 -0.307 -2.659 -0.000 -0.226 0.001 -0.236 0.000 -0.226 0.002
0.306 0.000 -0.436 0.005 -0.116 -0.000 -0.123 -0.004 -0.107
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 74.46 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.000000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -6.176 -1.097 -1.010 -1.097 -1.011 -1.097 -1.010 -0.803 0.944
0.000 -1.097 1.011 -1.097 1.011 -1.097 1.012 -0.804 -0.944
2 -1.097 -8.248 -0.001 -1.078 0.003 -1.081 0.003 -0.516 -0.000
1.097 0.000 -1.385 0.001 -0.255 0.000 -0.254 0.000 -0.537
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -1.977 -0.250 -0.342 -0.251 -0.343 -0.250 -0.343 -0.345 0.238
0.000 -0.251 0.343 -0.251 0.343 -0.251 0.343 -0.346 -0.238
2 -0.250 -3.362 -0.001 -0.359 0.002 -0.361 0.002 -0.178 -0.000
0.251 0.000 -0.344 0.001 -0.082 0.000 -0.081 0.000 -0.085
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 73.37 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.500000,-0.250000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -8.146 -1.003 -0.860 -1.340 -1.256 -1.258 -1.336 -0.860 -1.001
0.000 -1.003 0.859 -1.342 1.260 -1.261 1.341 -0.858 1.000
2 -1.003 -4.752 0.002 -0.359 -0.001 -0.299 0.000 -0.526 0.005
1.003 0.000 -1.276 0.001 -0.194 0.001 -0.159 0.001 -0.255
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -2.713 -0.392 -0.115 -0.435 -0.389 -0.391 -0.432 -0.115 -0.391
0.000 -0.392 0.114 -0.436 0.392 -0.393 0.436 -0.114 0.390
2 -0.392 -2.083 0.001 -0.100 -0.001 -0.153 -0.000 -0.150 0.004
0.392 0.000 -0.270 0.000 -0.069 0.001 -0.076 0.001 -0.085
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 72.27 [%]
--------------------------------------------------------------------------------
q-point number 6 q = ( 0.000000,-0.250000,-0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.175 -0.878 -0.206 -0.206 -0.879 -0.878 -0.206 -0.206 -0.879
0.000 -0.879 0.206 -0.206 0.877 -0.879 0.206 -0.207 0.878
2 -0.878 -7.029 -0.001 -1.130 0.002 -1.174 -0.006 -1.130 0.002
0.879 0.000 -1.904 -0.004 -0.536 -0.000 -0.637 0.003 -0.521
chi0(G,G') at the 2 th omega 0.0000 31.1801 [eV]
1 2 3 4 5 6 7 8 9
1 -0.835 -0.210 0.005 0.006 -0.211 -0.210 0.005 0.005 -0.211
0.000 -0.211 -0.006 0.005 0.209 -0.211 -0.006 0.005 0.210
2 -0.210 -3.024 -0.001 -0.298 0.001 -0.261 -0.005 -0.299 0.002
0.211 0.000 -0.487 -0.003 -0.142 -0.000 -0.146 0.002 -0.130
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 79.82 [%]
================================================================================
== 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: 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, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 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 t04i_DS4_QPS
file not found, 1st iteration initialized with KS eigenelements
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] = 1.34160597426198E+00
QP Hartree energy [Ha] = 8.34733682666103E-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: 4, }
kpoint : [ -0.250, -0.250, 0.000, ]
spin : 1
KS_gap : 8.226
QP_gap : 9.394
Delta_QP_KS: 1.168
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 -6.620 8.406 -24.117 8.676 1.000 0.000 -15.441 -0.416 -7.035 -7.036
2 9.059 -16.292 9.059 25.351 -19.565 3.943 1.000 0.000 -15.621 0.671 9.730 9.726
3 9.731 -15.827 9.731 25.558 -18.229 3.463 1.000 0.000 -14.766 1.061 10.792 10.788
4 9.731 -15.827 9.731 25.558 -18.230 3.462 1.000 0.000 -14.769 1.058 10.789 10.792
5 17.957 -14.295 17.957 32.252 -7.941 -4.128 1.000 0.000 -12.069 2.226 20.183 20.183
6 22.962 -13.642 22.962 36.604 -6.095 -5.164 1.000 0.000 -11.259 2.383 25.345 25.349
7 27.315 -15.930 27.315 43.245 -6.885 -5.314 1.000 0.000 -12.199 3.731 31.047 31.040
8 27.315 -15.930 27.315 43.245 -6.884 -5.320 1.000 0.000 -12.204 3.725 31.041 31.047
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ -0.250, 0.250, 0.000, ]
spin : 1
KS_gap : 9.926
QP_gap : 11.328
Delta_QP_KS: 1.402
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 -4.273 10.935 -23.564 7.853 1.000 0.000 -15.711 -0.503 -4.776 -4.777
2 4.526 -15.742 4.526 20.268 -20.599 5.056 1.000 0.000 -15.543 0.198 4.724 4.717
3 6.092 -15.015 6.092 21.106 -18.623 4.058 1.000 0.000 -14.565 0.450 6.542 6.540
4 11.516 -16.097 11.516 27.613 -18.267 3.303 1.000 0.000 -14.964 1.133 12.649 12.649
5 21.442 -14.329 21.442 35.770 -7.117 -4.676 1.000 0.000 -11.793 2.535 23.977 23.969
6 25.318 -15.395 25.318 40.713 -6.821 -5.224 1.000 0.000 -12.045 3.350 28.668 28.668
7 27.074 -15.250 27.074 42.324 -6.865 -5.220 1.000 0.000 -12.085 3.165 30.239 30.240
8 27.568 -15.137 27.568 42.705 -5.749 -6.058 1.000 0.000 -11.807 3.330 30.899 30.914
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
KS_gap : 10.135
QP_gap : 11.314
Delta_QP_KS: 1.180
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 -0.013 15.530 -22.271 6.498 1.000 0.000 -15.773 -0.230 -0.243 -0.264
2 -0.013 -15.544 -0.013 15.530 -22.271 6.499 1.000 0.000 -15.773 -0.229 -0.243 -0.224
3 7.315 -15.666 7.315 22.982 -19.045 4.124 1.000 0.000 -14.921 0.745 8.061 8.061
4 7.315 -15.666 7.315 22.982 -19.037 4.122 1.000 0.000 -14.914 0.752 8.068 8.068
5 17.450 -13.607 17.450 31.057 -7.422 -4.253 1.000 0.000 -11.675 1.932 19.382 19.380
6 17.450 -13.607 17.450 31.057 -7.422 -4.253 1.000 0.000 -11.675 1.932 19.382 19.387
7 33.419 -16.371 33.419 49.790 -5.010 -6.925 1.000 0.000 -11.935 4.436 37.855 37.855
8 33.419 -16.371 33.419 49.790 -5.013 -6.922 1.000 0.000 -11.935 4.436 37.855 37.855
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ -0.250, 0.500, 0.250, ]
spin : 1
KS_gap : 19.559
QP_gap : 21.796
Delta_QP_KS: 2.237
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 0.961 16.807 -22.473 6.327 1.000 0.000 -16.145 -0.300 0.661 0.649
2 0.961 -15.845 0.961 16.807 -22.473 6.329 1.000 0.000 -16.144 -0.299 0.663 0.671
3 5.172 -14.796 5.172 19.968 -18.599 4.252 1.000 0.000 -14.347 0.449 5.622 5.607
4 5.172 -14.796 5.172 19.968 -18.599 4.253 1.000 0.000 -14.345 0.451 5.623 5.627
5 24.731 -13.922 24.731 38.653 -6.308 -4.926 1.000 0.000 -11.234 2.688 27.419 27.413
6 24.731 -13.922 24.731 38.653 -6.308 -4.926 1.000 0.000 -11.233 2.689 27.420 27.436
7 26.269 -15.587 26.269 41.856 -6.534 -5.695 1.000 0.000 -12.228 3.359 29.628 29.618
8 26.269 -15.587 26.269 41.856 -6.534 -5.694 1.000 0.000 -12.228 3.360 29.628 29.643
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.500, 0.000, 0.000, ]
spin : 1
KS_gap : 9.269
QP_gap : 10.581
Delta_QP_KS: 1.312
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 -3.087 12.522 -23.761 7.643 1.000 0.000 -16.118 -0.509 -3.596 -3.597
2 -0.289 -14.653 -0.289 14.364 -20.826 6.094 1.000 0.000 -14.732 -0.079 -0.368 -0.368
3 12.053 -16.194 12.053 28.247 -18.370 3.261 1.000 0.000 -15.109 1.085 13.138 13.137
4 12.053 -16.194 12.053 28.247 -18.354 3.263 1.000 0.000 -15.090 1.104 13.157 13.158
5 21.322 -15.375 21.322 36.697 -8.079 -4.880 1.000 0.000 -12.959 2.416 23.738 23.739
6 23.226 -14.598 23.226 37.824 -7.072 -4.701 1.000 0.000 -11.773 2.825 26.051 26.048
7 23.226 -14.598 23.226 37.824 -7.073 -4.701 1.000 0.000 -11.774 2.825 26.051 26.054
8 29.916 -12.736 29.916 42.652 -3.769 -6.240 1.000 0.000 -10.010 2.726 32.642 32.644
...
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 4.890
QP_gap : 6.284
Delta_QP_KS: 1.393
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 -9.000 5.888 -24.750 9.691 1.000 0.000 -15.059 -0.171 -9.171 -9.171
2 15.682 -16.510 15.682 32.191 -17.669 2.612 1.000 0.000 -15.057 1.453 17.135 17.130
3 15.682 -16.510 15.682 32.191 -17.665 2.617 1.000 0.000 -15.048 1.461 17.143 17.135
4 15.682 -16.510 15.682 32.191 -17.665 2.613 1.000 0.000 -15.053 1.457 17.138 17.151
5 20.572 -15.124 20.572 35.696 -8.012 -4.262 1.000 0.000 -12.274 2.850 23.422 23.418
6 20.572 -15.124 20.572 35.696 -7.998 -4.262 1.000 0.000 -12.260 2.864 23.436 23.420
7 20.572 -15.124 20.572 35.696 -8.013 -4.261 1.000 0.000 -12.274 2.850 23.422 23.443
8 25.745 -15.935 25.745 41.680 -6.945 -6.144 1.000 0.000 -13.089 2.846 28.591 28.592
...
New Fermi energy : 6.712469E-01 Ha , 1.826556E+01 eV
New Exchange energy : -2.982656E+00 Ha , -8.116220E+01 eV
=== QP Band Gaps ===
>>>> For spin 1
Minimum direct gap = 6.2674 [eV], located at k-point : 0.0000 0.0000 0.0000
Fundamental gap = 2.2295 [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 : t04o_DS4_QPS
Convergence of QP corrections
>>>>> For spin 1 <<<<<
. kptgw no: 1; Maximum DeltaE = ( 3.731 0.000) for band index: 7
. kptgw no: 2; Maximum DeltaE = ( 3.350 -0.000) for band index: 6
. kptgw no: 3; Maximum DeltaE = ( 4.436 0.001) for band index: 7
. kptgw no: 4; Maximum DeltaE = ( 3.360 0.000) for band index: 8
. kptgw no: 5; Maximum DeltaE = ( 2.825 -0.000) for band index: 6
. kptgw no: 6; Maximum DeltaE = ( 2.864 -0.000) for band index: 6
== 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
bdgw4 1 8 1 8 1 8 1 8
1 8 1 8
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 4.00000000E+00 Hartree
ecuteps4 4.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 4.00000000E+00 Hartree
ecutwfn 8.00000000E+00 Hartree
enunit 1
etotal1 -1.1653056866E+01
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
getden3 0
getden4 0
getscr1 0
getscr2 0
getscr3 0
getscr4 -1
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
gwcalctyp1 0
gwcalctyp2 0
gwcalctyp3 0
gwcalctyp4 28
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 3
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
istwfk2 0 0 1 0 1 1
istwfk3 0 0 1 0 1 1
istwfk4 0 0 1 0 1 1
jdtset 1 2 3 4
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -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
kpt3 -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
kpt4 -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
kptgw4 -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
kptrlatt1 4 -4 4 -4 4 4 -4 -4 4
kptrlatt2 2 -2 2 -2 2 2 -2 -2 2
kptrlatt3 2 -2 2 -2 2 2 -2 -2 2
kptrlatt4 2 -2 2 -2 2 2 -2 -2 2
kptrlen1 2.69626124E+01
kptrlen2 1.34813062E+01
kptrlen3 1.34813062E+01
kptrlen4 1.34813062E+01
P mkmem1 10
P mkmem2 6
P mkmem3 6
P mkmem4 6
natom 2
nband1 5
nband2 20
nband3 20
nband4 20
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 15 15 15
nkpt1 10
nkpt2 6
nkpt3 6
nkpt4 6
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 6
npweps1 0
npweps2 0
npweps3 27
npweps4 27
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 27
npwwfn1 0
npwwfn2 0
npwwfn3 65
npwwfn4 65
nstep 250
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
prtsuscep1 0
prtsuscep2 0
prtsuscep3 1
prtsuscep4 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk3 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk4 0.00000000E+00 0.00000000E+00 0.00000000E+00
spgroup 227
strten1 4.4719173740E-03 4.4719173740E-03 4.4719173740E-03
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
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
typat 1 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
wtk3 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
wtk4 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= 2.0 wall= 2.0
================================================================================
Calculation completed.
.Delivered 4 WARNINGs and 13 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.0 wall= 2.0
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