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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 : Wed 18 Sep 2024.
- ( at 17h21 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/TestBot_MPI1/gwr_t04/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 = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 1
mpw = 113 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.816 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.012 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 = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 30 mffmem = 1 mkmem = 1
mpw = 113 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.858 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.054 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 = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 30 mffmem = 1 mkmem = 1
mpw = 113 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.858 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.054 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 = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 30 mffmem = 1 mkmem = 1
mpw = 113 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.858 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.054 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 2
- mband = 30 mffmem = 1 mkmem = 1
mpw = 113 nfft = 3375 nkpt = 1
================================================================================
P This job should need less than 1.858 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.054 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 --------
- iomode 1
acell 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 4.00000000E+00 Hartree
ecuteps 4.00000000E+00 Hartree
ecutsigx 4.00000000E+00 Hartree
- fftalg 512
freqspmax 1.83746627E-01 Hartree
freqspmin -1.83746627E-01 Hartree
getden1 0
getden2 1
getden3 1
getden4 1
getden5 1
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
getwfk5 2
gwr_boxcutmin 1.10000000E+00
gwr_ntau 6
gw_qprange 8
gwr_nstep 4
gwr_tolqpe 7.34986508E-04 Hartree
istwfk 1
ixc 11
jdtset 1 2 3 4 5
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 7.25491557E+00
P mkmem 1
natom 2
nband1 6
nband2 30
nband3 30
nband4 30
nband5 30
ndtset 5
nfreqsp 50
ngfft 15 15 15
nkpt 1
nstep 20
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occ2 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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 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 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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 6
optdriver3 6
optdriver4 6
optdriver5 6
prtvol1 0
prtvol2 0
prtvol3 1
prtvol4 1
prtvol5 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
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs1 1.00000000E-08
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolvrs5 0.00000000E+00
typat 1 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5650000000E+00 2.5650000000E+00 2.5650000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 113, }
cutoff_energies: {ecut: 4.0, 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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 4.000 => boxcut(ratio)= 2.15429
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Si.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Si.psp8
- Si ONCVPSP-3.2.3.1 r_core= 1.60303 1.72197 1.91712
- 14.00000 4.00000 170510 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 9.34321699
--- l ekb(1:nproj) -->
0 5.168965 0.829883
1 2.571282 0.578307
2 -2.427311 -0.488097
pspatm: atomic psp has been read and splines computed
1.49491472E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 113.000 113.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.7704612422828 -7.770E+00 2.835E-03 5.483E+00
ETOT 2 -7.7794162061919 -8.955E-03 1.020E-05 2.892E-01
ETOT 3 -7.7797638232987 -3.476E-04 4.684E-07 1.051E-02
ETOT 4 -7.7797726742221 -8.851E-06 3.668E-08 1.228E-04
ETOT 5 -7.7797727468135 -7.259E-08 5.038E-10 1.296E-06
ETOT 6 -7.7797727472125 -3.990E-10 2.211E-11 3.634E-08
ETOT 7 -7.7797727472275 -1.500E-11 1.137E-12 1.006E-10
At SCF step 7 vres2 = 1.01E-10 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.34133715E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.34133715E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.34133715E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1300000, 5.1300000, ]
- [ 5.1300000, 0.0000000, 5.1300000, ]
- [ 5.1300000, 5.1300000, 0.0000000, ]
lattice_lengths: [ 7.25492, 7.25492, 7.25492, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7001139E+02
convergence: {deltae: -1.500E-11, res2: 1.006E-10, residm: 1.137E-12, diffor: null, }
etotal : -7.77977275E+00
entropy : 0.00000000E+00
fermie : 1.97442132E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.34133715E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.34133715E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.34133715E-03, ]
pressure_GPa: 3.9463E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 1.25971706E-27, -9.65783082E-27, 1.46966991E-26, ]
- [ -1.25971706E-27, 9.65783082E-27, -1.46966991E-26, ]
force_length_stats: {min: 1.76310393E-26, max: 1.76310393E-26, mean: 1.76310393E-26, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.87464673
2 2.00000 1.80536686
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.522E-14; max= 11.368E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 6.3024E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35733954003335 1.35733954003335 1.35733954003335
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.0179285E-26 1.4696699E-26 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= 5.2343985E-25 7.5573459E-25 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.260000000000 10.260000000000 10.260000000000 bohr
= 5.429358160133 5.429358160133 5.429358160133 angstroms
prteigrs : about to open file t04o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.19744 Average Vxc (hartree)= -0.32537
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.23693 0.19744 0.19744 0.19744 0.28091 0.28091
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.01960011478858E+00
hartree : 8.17041173202748E-01
xc : -3.22453777827716E+00
Ewald energy : -8.40046478618609E+00
psp_core : 5.53648753925927E-01
local_psp : -2.61258029324710E+00
non_local_psp : 1.06752006856556E+00
total_energy : -7.77977274722753E+00
total_energy_eV : -2.11698382568375E+02
band_energy : 7.10792313517699E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.34133715E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.34133715E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.34133715E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.9463E+01 GPa]
- sigma(1 1)= -3.94634948E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.94634948E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.94634948E+01 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: 1, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 113, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 6, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
.Using double precision arithmetic; gwpc = 8
- Reading GS density from: t04o_DS1_DEN
--------------------------------------------------------------------------------
Total charge density [el/Bohr^3]
) Maximum= 1.2932E-01 at reduced coord. 0.1333 0.1333 0.6000
) Minimum= 2.4981E-03 at reduced coord. 0.8000 0.8000 0.6000
Integrated= 8.0000E+00
=== KS gaps after direct diagonalization ===
Direct band gap semiconductor
Fundamental gap: 2.271 (eV)
VBM: 5.373 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 7.644 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.271 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 113, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 6, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
.Using double precision arithmetic; gwpc = 8
- Reading GS density from: t04o_DS1_DEN
--------------------------------------------------------------------------------
Total charge density [el/Bohr^3]
) Maximum= 1.2932E-01 at reduced coord. 0.1333 0.1333 0.6000
) Minimum= 2.4981E-03 at reduced coord. 0.8000 0.8000 0.6000
Integrated= 8.0000E+00
- Reading GS states from WFK file: t04o_DS2_WFK
Mapping kBZ --> kIBZ
Legend: bz = TS(ibz) + g0 where isym is the index of the symrec operation S and itim is 1 if TR is used.
BZ IBZ ibz isym itim g0
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] [ 0.0000E+00, 0.0000E+00, 0.0000E+00] 1 1 0 [0, 0, 0]
Mapping qBZ --> qIBZ
Legend: bz = TS(ibz) + g0 where isym is the index of the symrec operation S and itim is 1 if TR is used.
BZ IBZ ibz isym itim g0
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] [ 0.0000E+00, 0.0000E+00, 0.0000E+00] 1 1 0 [0, 0, 0]
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Direct band gap semiconductor
Fundamental gap: 2.271 (eV)
VBM: -1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.271 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
- Optimizing MPI grid with mem_per_cpu_mb: 2.048000E+03 [Mb]
- Use `abinit run.abi --mem-per-cpu=4G` to set mem_per_cpu_mb in the submission script
- np_k np_g np_t np_s memb_per_cpu efficiency speedup
- 1 1 1 1 8.54535E+00 1.00000E+00 1.00000E+00
-
- Selected MPI grid:
- np_k np_g np_t np_s memb_per_cpu efficiency speedup
- 1 1 1 1 8.54535E+00 1.00000E+00 1.00000E+00
- Resident memory in Mb for G(g,g',+/-tau) and chi(g,g',tau):
- G_k(g,g,tau): 4.7
- Chi_q(g,g,tau): 1.2
- u_k(g,b): 0.1
- Temporary memory allocated inside the tau loops:
- G_k(r,g): 1.8
- chi_q(r,g): 0.9
- FFT uc_batch_size: 1
- FFT sc_batch_size: 1
==== Info on the gwr_t object ====
--- !GWR_params
iteration_state: {dtset: 3, }
gwr_task: EGW0
nband: 30
ntau: 6
ngkpt: [1, 1, 1, ]
ngqpt: [1, 1, 1, ]
chi_algo: supercell
sigma_algo: supercell
nkibz: 1
nqibz: 1
inclvkb: 2
q0: [ 1.00000000E-05, 2.00000000E-05, 3.00000000E-05, ]
gw_icutcoul: 6
green_mpw: 113
tchi_mpw: 113
g_ngfft: [8, 8, 8, 8, 8, 8, ]
gwr_boxcutmin: 1.10000000E+00
P gwr_np_kgts: [1, 1, 1, 1, ]
P np_kibz: [1, ]
P np_qibz: [1, ]
min_transition_energy_eV: 8.34720099E-02
max_transition_energy_eV: 1.85898004E+00
eratio: 2.22706993E+01
ft_max_err_t2w_cos: 3.38096223E-03
ft_max_err_w2t_cos: 1.13989226E-04
ft_max_err_t2w_sin: 5.99630081E-02
cosft_duality_error: 5.42525409E-04
Minimax imaginary tau/omega mesh: !Tabular | # tau, weight(tau), omega, weight(omega)
1 1.68072E-01 4.38518E-01 2.63761E-02 5.47000E-02
2 9.54129E-01 1.18556E+00 9.16320E-02 8.11066E-02
3 2.71685E+00 2.47696E+00 2.03417E-01 1.53088E-01
4 6.32000E+00 5.02257E+00 4.31071E-01 3.28187E-01
5 1.36195E+01 1.02031E+01 9.53132E-01 8.01645E-01
6 2.88861E+01 2.23629E+01 2.50824E+00 3.00168E+00
...
Begin energy-only self-consistency in G (EGW0)
Computing chi0 head and wings with inclvkb: 2
Using KS orbitals and KS energies...
Head of the irreducible polarizability for q --> 0
q0_len: 1.000000E-03 (Bohr^-1)
iomega (eV) [100] [010] [001] x y z
7.17731E-01 -1.22504E-05 -1.22504E-05 -1.22504E-05 -1.22504E-05 -1.22504E-05 -1.22504E-05
2.49343E+00 -6.50570E-06 -6.50570E-06 -6.50570E-06 -6.50570E-06 -6.50570E-06 -6.50570E-06
5.53527E+00 -2.28926E-06 -2.28926E-06 -2.28926E-06 -2.28926E-06 -2.28926E-06 -2.28926E-06
1.17300E+01 -6.22559E-07 -6.22559E-07 -6.22559E-07 -6.22559E-07 -6.22559E-07 -6.22559E-07
2.59361E+01 -1.36165E-07 -1.36165E-07 -1.36165E-07 -1.36165E-07 -1.36165E-07 -1.36165E-07
6.82527E+01 -2.00592E-08 -2.00592E-08 -2.00592E-08 -2.00592E-08 -2.00592E-08 -2.00592E-08
Computing diagonal matrix elements of Sigma_x
Using KS orbitals and KS energies...
Building Green's functions from KS orbitals and KS energies...
Trace of: gt_kibz for ipm: 1 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 -23.190 -14.579 -7.384 -3.863 -2.068 -0.946
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: gt_kibz for ipm: 2 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 3.902 3.518 2.953 2.354 1.701 0.899
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: tchi_qibz for spin: 1 for testing purposes:
(iq_ibz, itau) table
1 2 3 4 5 6
1 -0.367 -0.205 -0.086 -0.038 -0.015 -0.004
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: tchi_qibz for spin: 1 for testing purposes:
(iq_ibz, iomega) table
1 2 3 4 5 6
1 -4.016 -3.017 -2.087 -1.374 -0.726 -0.192
-0.000 -0.000 -0.000 0.000 -0.000 0.000
Building correlated screening Wc ...
--- !EMACRO_WITHOUT_LOCAL_FIELDS
iteration_state: {dtset: 3, }
'epsilon_{iw, q -> Gamma}(0,0)': !Tabular |
2.63761313E-02 1.54943363E+02 4.72117214E-19
9.16320406E-02 8.27530238E+01 1.79029431E-18
2.03417403E-01 2.97676653E+01 5.23453514E-19
4.31070640E-01 8.82331004E+00 -4.76858645E-19
9.53132482E-01 2.71109750E+00 4.04252992E-20
2.50824148E+00 1.25207131E+00 -1.00768610E-20
...
--- !EMACRO_WITH_LOCAL_FIELDS
iteration_state: {dtset: 3, }
'epsilon_{iw, q -> Gamma}(0,0)': !Tabular |
2.63761313E-02 9.13831394E-03 0.00000000E+00
9.16320406E-02 1.48400045E-02 0.00000000E+00
2.03417403E-01 3.66610351E-02 0.00000000E+00
4.31070640E-01 1.16837599E-01 0.00000000E+00
9.53132482E-01 3.71493961E-01 0.00000000E+00
2.50824148E+00 7.99052975E-01 0.00000000E+00
...
Trace of: wc_qibz for spin: 1 for testing purposes:
(iq_ibz, iomega) table
1 2 3 4 5 6
1 -0.686 -0.659 -0.609 -0.525 -0.352 -0.108
0.000 0.000 0.000 0.000 0.000 0.000
================================================================================
QP results (energies in eV)
Notations:
E0: Kohn-Sham energy
<VxcDFT>: Matrix elements of Vxc[n_val] without non-linear core correction (if any)
SigX: Matrix elements of Sigma_x
SigC(E0): Matrix elements of Sigma_c at E0
Z: Renormalization factor
E-E0: Difference between the QP and the KS energy.
E-Eprev: Difference between QP energy at iteration i and i-1
E: Quasi-particle energy
Occ(E): Occupancy of QP state
--- !GWR_SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
gwr_scf_iteration: 1
gwr_task : EGW0
QP_VBM_band: 3
QP_CBM_band: 7
KS_gap : 2.271
QP_gap : 2.614
Delta_QP_KS: 0.343
data: !Tabular |
Band E0 <VxcDFT> SigX SigC(E0) Z E-E0 E-Eprev E Occ(E)
1 -12.956 -10.138 -16.451 5.888 0.807 -0.195 -0.195 -13.150 2.000
2 -1.136 -11.572 -16.769 4.854 0.773 -0.172 -0.172 -1.307 2.000
3 -1.136 -11.572 -16.769 4.854 0.773 -0.171 -0.171 -1.307 2.000
4 -1.136 -11.572 -16.769 4.848 0.771 -0.176 -0.176 -1.311 2.000
5 1.136 -9.538 -3.235 -6.203 0.792 0.173 0.173 1.308 0.000
6 1.136 -9.538 -3.235 -6.199 0.789 0.176 0.176 1.312 0.000
7 1.136 -9.538 -3.235 -6.205 0.791 0.171 0.171 1.307 0.000
8 2.931 -10.313 -3.480 -6.510 0.793 0.349 0.349 3.280 0.000
9 6.552 -9.801 -3.234 -6.198 0.815 0.394 0.394 6.945 0.000
10 6.552 -9.801 -3.234 -6.201 0.815 0.391 0.391 6.943 0.000
11 6.622 -7.157 -2.258 -6.361 0.832 -1.123 -1.123 5.498 0.000
12 9.587 -7.330 -1.381 -6.715 0.852 -0.563 -0.563 9.024 0.000
13 9.587 -7.330 -1.381 -6.705 0.851 -0.554 -0.554 9.033 0.000
14 9.587 -7.330 -1.381 -6.714 0.852 -0.562 -0.562 9.025 0.000
...
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Direct band gap semiconductor
Fundamental gap: 2.271 (eV)
VBM: -1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.271 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
=== QP gaps and band edges taking into account Sigma_nk corrections for 1 k-points ===
Direct band gap semiconductor
Fundamental gap: 2.620 (eV)
VBM: -1.311 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.308 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.620 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Building Green's functions from KS orbitals and QP energies...
Trace of: gt_kibz for ipm: 1 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 -23.244 -14.728 -7.473 -3.814 -1.912 -0.783
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: gt_kibz for ipm: 2 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 3.898 3.496 2.902 2.261 1.560 0.748
0.000 0.000 0.000 0.000 0.000 0.000
Computing diagonal matrix elements of Sigma_x
Using KS orbitals and QP energies...
================================================================================
QP results (energies in eV)
Notations:
E0: Kohn-Sham energy
<VxcDFT>: Matrix elements of Vxc[n_val] without non-linear core correction (if any)
SigX: Matrix elements of Sigma_x
SigC(E0): Matrix elements of Sigma_c at E0
Z: Renormalization factor
E-E0: Difference between the QP and the KS energy.
E-Eprev: Difference between QP energy at iteration i and i-1
E: Quasi-particle energy
Occ(E): Occupancy of QP state
--- !GWR_SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
gwr_scf_iteration: 2
gwr_task : EGW0
QP_VBM_band: 3
QP_CBM_band: 7
KS_gap : 2.271
QP_gap : 2.648
Delta_QP_KS: 0.376
data: !Tabular |
Band E0 <VxcDFT> SigX SigC(E0) Z E-E0 E-Eprev E Occ(E)
1 -12.956 -10.138 -16.451 5.834 0.809 -0.234 -0.039 -13.189 2.000
2 -1.136 -11.572 -16.769 4.825 0.777 -0.189 -0.017 -1.324 2.000
3 -1.136 -11.572 -16.769 4.826 0.777 -0.188 -0.017 -1.324 2.000
4 -1.136 -11.572 -16.769 4.819 0.775 -0.193 -0.017 -1.329 2.000
5 1.136 -9.538 -3.235 -6.191 0.794 0.190 0.017 1.325 0.000
6 1.136 -9.538 -3.235 -6.186 0.793 0.193 0.017 1.329 0.000
7 1.136 -9.538 -3.235 -6.192 0.794 0.188 0.017 1.324 0.000
8 2.931 -10.313 -3.480 -6.472 0.795 0.386 0.037 3.317 0.000
9 6.552 -9.801 -3.234 -6.159 0.816 0.432 0.039 6.984 0.000
10 6.552 -9.801 -3.234 -6.161 0.816 0.431 0.040 6.982 0.000
11 6.622 -7.157 -2.258 -6.625 0.818 -1.313 -0.190 5.309 0.000
12 9.587 -7.330 -1.381 -6.900 0.848 -0.714 -0.151 8.874 0.000
13 9.587 -7.330 -1.381 -6.887 0.848 -0.702 -0.148 8.885 0.000
14 9.587 -7.330 -1.381 -6.900 0.848 -0.714 -0.151 8.873 0.000
...
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Direct band gap semiconductor
Fundamental gap: 2.271 (eV)
VBM: -1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.271 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
=== QP gaps and band edges taking into account Sigma_nk corrections for 1 k-points ===
Direct band gap semiconductor
Fundamental gap: 2.654 (eV)
VBM: -1.329 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.325 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.654 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Checking for convergence at iteration: 2
For k-point: 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00], spin: 1
max(abs(E_i - E_{i-1})): 1.89620E+02 (meV) for band: 11
=== QP gaps at iteration: 2 (Fermi energy set to zero) ===
Direct band gap semiconductor
Fundamental gap: 2.654 (eV)
VBM: -1.329 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.325 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.654 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Not converged --> start new iteration ...
Building Green's functions from KS orbitals and QP energies...
Trace of: gt_kibz for ipm: 1 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 -23.259 -14.775 -7.511 -3.827 -1.903 -0.769
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: gt_kibz for ipm: 2 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 3.897 3.493 2.896 2.252 1.547 0.734
0.000 0.000 0.000 0.000 0.000 0.000
Computing diagonal matrix elements of Sigma_x
Using KS orbitals and QP energies...
================================================================================
QP results (energies in eV)
Notations:
E0: Kohn-Sham energy
<VxcDFT>: Matrix elements of Vxc[n_val] without non-linear core correction (if any)
SigX: Matrix elements of Sigma_x
SigC(E0): Matrix elements of Sigma_c at E0
Z: Renormalization factor
E-E0: Difference between the QP and the KS energy.
E-Eprev: Difference between QP energy at iteration i and i-1
E: Quasi-particle energy
Occ(E): Occupancy of QP state
--- !GWR_SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
gwr_scf_iteration: 3
gwr_task : EGW0
QP_VBM_band: 3
QP_CBM_band: 7
KS_gap : 2.271
QP_gap : 2.651
Delta_QP_KS: 0.379
data: !Tabular |
Band E0 <VxcDFT> SigX SigC(E0) Z E-E0 E-Eprev E Occ(E)
1 -12.956 -10.138 -16.451 5.824 0.810 -0.240 -0.006 -13.196 2.000
2 -1.136 -11.572 -16.769 4.821 0.777 -0.190 -0.001 -1.326 2.000
3 -1.136 -11.572 -16.769 4.822 0.777 -0.190 -0.001 -1.325 2.000
4 -1.136 -11.572 -16.769 4.815 0.776 -0.194 -0.002 -1.330 2.000
5 1.136 -9.538 -3.235 -6.191 0.795 0.191 0.001 1.327 0.000
6 1.136 -9.538 -3.235 -6.187 0.793 0.194 0.001 1.330 0.000
7 1.136 -9.538 -3.235 -6.193 0.795 0.190 0.001 1.325 0.000
8 2.931 -10.313 -3.480 -6.471 0.795 0.389 0.003 3.320 0.000
9 6.552 -9.801 -3.234 -6.157 0.817 0.437 0.005 6.989 0.000
10 6.552 -9.801 -3.234 -6.158 0.816 0.435 0.005 6.987 0.000
11 6.622 -7.157 -2.258 -6.649 0.818 -1.330 -0.017 5.291 0.000
12 9.587 -7.330 -1.381 -6.946 0.846 -0.750 -0.036 8.838 0.000
13 9.587 -7.330 -1.381 -6.932 0.846 -0.737 -0.035 8.850 0.000
14 9.587 -7.330 -1.381 -6.947 0.846 -0.750 -0.036 8.837 0.000
...
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Direct band gap semiconductor
Fundamental gap: 2.271 (eV)
VBM: -1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.271 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
=== QP gaps and band edges taking into account Sigma_nk corrections for 1 k-points ===
Direct band gap semiconductor
Fundamental gap: 2.657 (eV)
VBM: -1.330 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.327 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.657 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Checking for convergence at iteration: 3
For k-point: 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00], spin: 1
max(abs(E_i - E_{i-1})): 3.63452E+01 (meV) for band: 14
=== QP gaps at iteration: 3 (Fermi energy set to zero) ===
Direct band gap semiconductor
Fundamental gap: 2.657 (eV)
VBM: -1.330 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.327 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.657 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Not converged --> start new iteration ...
Building Green's functions from KS orbitals and QP energies...
Trace of: gt_kibz for ipm: 1 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 -23.263 -14.786 -7.520 -3.830 -1.903 -0.768
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: gt_kibz for ipm: 2 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 3.897 3.493 2.896 2.251 1.545 0.733
0.000 0.000 0.000 0.000 0.000 0.000
Computing diagonal matrix elements of Sigma_x
Using KS orbitals and QP energies...
================================================================================
QP results (energies in eV)
Notations:
E0: Kohn-Sham energy
<VxcDFT>: Matrix elements of Vxc[n_val] without non-linear core correction (if any)
SigX: Matrix elements of Sigma_x
SigC(E0): Matrix elements of Sigma_c at E0
Z: Renormalization factor
E-E0: Difference between the QP and the KS energy.
E-Eprev: Difference between QP energy at iteration i and i-1
E: Quasi-particle energy
Occ(E): Occupancy of QP state
--- !GWR_SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
gwr_scf_iteration: 4
gwr_task : EGW0
QP_VBM_band: 3
QP_CBM_band: 7
KS_gap : 2.271
QP_gap : 2.651
Delta_QP_KS: 0.379
data: !Tabular |
Band E0 <VxcDFT> SigX SigC(E0) Z E-E0 E-Eprev E Occ(E)
1 -12.956 -10.138 -16.451 5.822 0.810 -0.241 -0.001 -13.197 2.000
2 -1.136 -11.572 -16.769 4.820 0.777 -0.190 -0.000 -1.326 2.000
3 -1.136 -11.572 -16.769 4.821 0.777 -0.190 -0.000 -1.325 2.000
4 -1.136 -11.572 -16.769 4.814 0.776 -0.195 -0.000 -1.330 2.000
5 1.136 -9.538 -3.235 -6.192 0.795 0.191 0.000 1.327 0.000
6 1.136 -9.538 -3.235 -6.188 0.793 0.194 0.000 1.330 0.000
7 1.136 -9.538 -3.235 -6.194 0.795 0.190 0.000 1.325 0.000
8 2.931 -10.313 -3.480 -6.471 0.795 0.390 0.000 3.321 0.000
9 6.552 -9.801 -3.234 -6.156 0.817 0.438 0.001 6.989 0.000
10 6.552 -9.801 -3.234 -6.158 0.816 0.436 0.001 6.987 0.000
11 6.622 -7.157 -2.258 -6.652 0.818 -1.332 -0.002 5.290 0.000
12 9.587 -7.330 -1.381 -6.957 0.846 -0.758 -0.008 8.829 0.000
13 9.587 -7.330 -1.381 -6.943 0.845 -0.745 -0.008 8.842 0.000
14 9.587 -7.330 -1.381 -6.957 0.846 -0.759 -0.008 8.828 0.000
...
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Direct band gap semiconductor
Fundamental gap: 2.271 (eV)
VBM: -1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.271 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
=== QP gaps and band edges taking into account Sigma_nk corrections for 1 k-points ===
Direct band gap semiconductor
Fundamental gap: 2.657 (eV)
VBM: -1.330 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.327 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.657 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Checking for convergence at iteration: 4
For k-point: 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00], spin: 1
max(abs(E_i - E_{i-1})): 8.36851E+00 (meV) for band: 14
=== QP gaps at iteration: 4 (Fermi energy set to zero) ===
Direct band gap semiconductor
Fundamental gap: 2.657 (eV)
VBM: -1.330 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.327 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.657 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
EGW0 self-consistent loop:
Convergence achieved at iteration: 4 with gwr_tolqpe: 20.000 (meV)
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 1, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 113, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 6, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
.Using double precision arithmetic; gwpc = 8
- Reading GS density from: t04o_DS1_DEN
--------------------------------------------------------------------------------
Total charge density [el/Bohr^3]
) Maximum= 1.2932E-01 at reduced coord. 0.1333 0.1333 0.6000
) Minimum= 2.4981E-03 at reduced coord. 0.8000 0.8000 0.6000
Integrated= 8.0000E+00
- Reading GS states from WFK file: t04o_DS2_WFK
Mapping kBZ --> kIBZ
Legend: bz = TS(ibz) + g0 where isym is the index of the symrec operation S and itim is 1 if TR is used.
BZ IBZ ibz isym itim g0
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] [ 0.0000E+00, 0.0000E+00, 0.0000E+00] 1 1 0 [0, 0, 0]
Mapping qBZ --> qIBZ
Legend: bz = TS(ibz) + g0 where isym is the index of the symrec operation S and itim is 1 if TR is used.
BZ IBZ ibz isym itim g0
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] [ 0.0000E+00, 0.0000E+00, 0.0000E+00] 1 1 0 [0, 0, 0]
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Direct band gap semiconductor
Fundamental gap: 2.271 (eV)
VBM: -1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.271 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
- Optimizing MPI grid with mem_per_cpu_mb: 2.048000E+03 [Mb]
- Use `abinit run.abi --mem-per-cpu=4G` to set mem_per_cpu_mb in the submission script
- np_k np_g np_t np_s memb_per_cpu efficiency speedup
- 1 1 1 1 8.54535E+00 1.00000E+00 1.00000E+00
-
- Selected MPI grid:
- np_k np_g np_t np_s memb_per_cpu efficiency speedup
- 1 1 1 1 8.54535E+00 1.00000E+00 1.00000E+00
- Resident memory in Mb for G(g,g',+/-tau) and chi(g,g',tau):
- G_k(g,g,tau): 4.7
- Chi_q(g,g,tau): 1.2
- u_k(g,b): 0.1
- Temporary memory allocated inside the tau loops:
- G_k(r,g): 1.8
- chi_q(r,g): 0.9
- FFT uc_batch_size: 1
- FFT sc_batch_size: 1
==== Info on the gwr_t object ====
--- !GWR_params
iteration_state: {dtset: 4, }
gwr_task: EGEW
nband: 30
ntau: 6
ngkpt: [1, 1, 1, ]
ngqpt: [1, 1, 1, ]
chi_algo: supercell
sigma_algo: supercell
nkibz: 1
nqibz: 1
inclvkb: 2
q0: [ 1.00000000E-05, 2.00000000E-05, 3.00000000E-05, ]
gw_icutcoul: 6
green_mpw: 113
tchi_mpw: 113
g_ngfft: [8, 8, 8, 8, 8, 8, ]
gwr_boxcutmin: 1.10000000E+00
P gwr_np_kgts: [1, 1, 1, 1, ]
P np_kibz: [1, ]
P np_qibz: [1, ]
min_transition_energy_eV: 8.34720099E-02
max_transition_energy_eV: 1.85898004E+00
eratio: 2.22706993E+01
ft_max_err_t2w_cos: 3.38096223E-03
ft_max_err_w2t_cos: 1.13989226E-04
ft_max_err_t2w_sin: 5.99630081E-02
cosft_duality_error: 5.42525409E-04
Minimax imaginary tau/omega mesh: !Tabular | # tau, weight(tau), omega, weight(omega)
1 1.68072E-01 4.38518E-01 2.63761E-02 5.47000E-02
2 9.54129E-01 1.18556E+00 9.16320E-02 8.11066E-02
3 2.71685E+00 2.47696E+00 2.03417E-01 1.53088E-01
4 6.32000E+00 5.02257E+00 4.31071E-01 3.28187E-01
5 1.36195E+01 1.02031E+01 9.53132E-01 8.01645E-01
6 2.88861E+01 2.23629E+01 2.50824E+00 3.00168E+00
...
Begin energy-only self-consistency in both G and W (EGEW)
Computing chi0 head and wings with inclvkb: 2
Using KS orbitals and KS energies...
Head of the irreducible polarizability for q --> 0
q0_len: 1.000000E-03 (Bohr^-1)
iomega (eV) [100] [010] [001] x y z
7.17731E-01 -1.22504E-05 -1.22504E-05 -1.22504E-05 -1.22504E-05 -1.22504E-05 -1.22504E-05
2.49343E+00 -6.50570E-06 -6.50570E-06 -6.50570E-06 -6.50570E-06 -6.50570E-06 -6.50570E-06
5.53527E+00 -2.28926E-06 -2.28926E-06 -2.28926E-06 -2.28926E-06 -2.28926E-06 -2.28926E-06
1.17300E+01 -6.22559E-07 -6.22559E-07 -6.22559E-07 -6.22559E-07 -6.22559E-07 -6.22559E-07
2.59361E+01 -1.36165E-07 -1.36165E-07 -1.36165E-07 -1.36165E-07 -1.36165E-07 -1.36165E-07
6.82527E+01 -2.00592E-08 -2.00592E-08 -2.00592E-08 -2.00592E-08 -2.00592E-08 -2.00592E-08
Computing diagonal matrix elements of Sigma_x
Using KS orbitals and KS energies...
Building Green's functions from KS orbitals and KS energies...
Trace of: gt_kibz for ipm: 1 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 -23.190 -14.579 -7.384 -3.863 -2.068 -0.946
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: gt_kibz for ipm: 2 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 3.902 3.518 2.953 2.354 1.701 0.899
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: tchi_qibz for spin: 1 for testing purposes:
(iq_ibz, itau) table
1 2 3 4 5 6
1 -0.367 -0.205 -0.086 -0.038 -0.015 -0.004
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: tchi_qibz for spin: 1 for testing purposes:
(iq_ibz, iomega) table
1 2 3 4 5 6
1 -4.016 -3.017 -2.087 -1.374 -0.726 -0.192
-0.000 -0.000 -0.000 0.000 -0.000 0.000
Building correlated screening Wc ...
--- !EMACRO_WITHOUT_LOCAL_FIELDS
iteration_state: {dtset: 4, }
'epsilon_{iw, q -> Gamma}(0,0)': !Tabular |
2.63761313E-02 1.54943363E+02 4.72117214E-19
9.16320406E-02 8.27530238E+01 1.79029431E-18
2.03417403E-01 2.97676653E+01 5.23453514E-19
4.31070640E-01 8.82331004E+00 -4.76858645E-19
9.53132482E-01 2.71109750E+00 4.04252992E-20
2.50824148E+00 1.25207131E+00 -1.00768610E-20
...
--- !EMACRO_WITH_LOCAL_FIELDS
iteration_state: {dtset: 4, }
'epsilon_{iw, q -> Gamma}(0,0)': !Tabular |
2.63761313E-02 9.13831394E-03 0.00000000E+00
9.16320406E-02 1.48400045E-02 0.00000000E+00
2.03417403E-01 3.66610351E-02 0.00000000E+00
4.31070640E-01 1.16837599E-01 0.00000000E+00
9.53132482E-01 3.71493961E-01 0.00000000E+00
2.50824148E+00 7.99052975E-01 0.00000000E+00
...
Trace of: wc_qibz for spin: 1 for testing purposes:
(iq_ibz, iomega) table
1 2 3 4 5 6
1 -0.686 -0.659 -0.609 -0.525 -0.352 -0.108
0.000 0.000 0.000 0.000 0.000 0.000
================================================================================
QP results (energies in eV)
Notations:
E0: Kohn-Sham energy
<VxcDFT>: Matrix elements of Vxc[n_val] without non-linear core correction (if any)
SigX: Matrix elements of Sigma_x
SigC(E0): Matrix elements of Sigma_c at E0
Z: Renormalization factor
E-E0: Difference between the QP and the KS energy.
E-Eprev: Difference between QP energy at iteration i and i-1
E: Quasi-particle energy
Occ(E): Occupancy of QP state
--- !GWR_SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
gwr_scf_iteration: 1
gwr_task : EGEW
QP_VBM_band: 3
QP_CBM_band: 7
KS_gap : 2.271
QP_gap : 2.614
Delta_QP_KS: 0.343
data: !Tabular |
Band E0 <VxcDFT> SigX SigC(E0) Z E-E0 E-Eprev E Occ(E)
1 -12.956 -10.138 -16.451 5.888 0.807 -0.195 -0.195 -13.150 2.000
2 -1.136 -11.572 -16.769 4.854 0.773 -0.172 -0.172 -1.307 2.000
3 -1.136 -11.572 -16.769 4.854 0.773 -0.171 -0.171 -1.307 2.000
4 -1.136 -11.572 -16.769 4.848 0.771 -0.176 -0.176 -1.311 2.000
5 1.136 -9.538 -3.235 -6.203 0.792 0.173 0.173 1.308 0.000
6 1.136 -9.538 -3.235 -6.199 0.789 0.176 0.176 1.312 0.000
7 1.136 -9.538 -3.235 -6.205 0.791 0.171 0.171 1.307 0.000
8 2.931 -10.313 -3.480 -6.510 0.793 0.349 0.349 3.280 0.000
9 6.552 -9.801 -3.234 -6.198 0.815 0.394 0.394 6.945 0.000
10 6.552 -9.801 -3.234 -6.201 0.815 0.391 0.391 6.943 0.000
11 6.622 -7.157 -2.258 -6.361 0.832 -1.123 -1.123 5.498 0.000
12 9.587 -7.330 -1.381 -6.715 0.852 -0.563 -0.563 9.024 0.000
13 9.587 -7.330 -1.381 -6.705 0.851 -0.554 -0.554 9.033 0.000
14 9.587 -7.330 -1.381 -6.714 0.852 -0.562 -0.562 9.025 0.000
...
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Direct band gap semiconductor
Fundamental gap: 2.271 (eV)
VBM: -1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.271 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
=== QP gaps and band edges taking into account Sigma_nk corrections for 1 k-points ===
Direct band gap semiconductor
Fundamental gap: 2.620 (eV)
VBM: -1.311 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.308 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.620 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Checking for convergence at iteration: 2
For k-point: 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00], spin: 1
max(abs(E_i - E_{i-1})): 1.12349E+03 (meV) for band: 11
=== QP gaps at iteration: 2 (Fermi energy set to zero) ===
Direct band gap semiconductor
Fundamental gap: 2.620 (eV)
VBM: -1.311 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.308 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.620 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Not converged --> start new iteration ...
Computing chi0 head and wings with inclvkb: 2
Using KS orbitals and QP energies...
Head of the irreducible polarizability for q --> 0
q0_len: 1.000000E-03 (Bohr^-1)
iomega (eV) [100] [010] [001] x y z
7.17731E-01 -1.08805E-05 -1.08853E-05 -1.08901E-05 -1.08900E-05 -1.08870E-05 -1.08840E-05
2.49343E+00 -6.45652E-06 -6.45684E-06 -6.45715E-06 -6.45687E-06 -6.45693E-06 -6.45698E-06
5.53527E+00 -2.47331E-06 -2.47263E-06 -2.47195E-06 -2.47192E-06 -2.47239E-06 -2.47285E-06
1.17300E+01 -6.97712E-07 -6.97433E-07 -6.97155E-07 -6.97194E-07 -6.97337E-07 -6.97480E-07
2.59361E+01 -1.54453E-07 -1.54387E-07 -1.54321E-07 -1.54335E-07 -1.54364E-07 -1.54393E-07
6.82527E+01 -2.28159E-08 -2.28061E-08 -2.27963E-08 -2.27987E-08 -2.28027E-08 -2.28068E-08
Computing diagonal matrix elements of Sigma_x
Using KS orbitals and QP energies...
Building Green's functions from KS orbitals and QP energies...
Trace of: gt_kibz for ipm: 1 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 -23.244 -14.728 -7.473 -3.814 -1.912 -0.783
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: gt_kibz for ipm: 2 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 3.898 3.496 2.902 2.261 1.560 0.748
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: tchi_qibz for spin: 1 for testing purposes:
(iq_ibz, itau) table
1 2 3 4 5 6
1 -0.367 -0.205 -0.085 -0.035 -0.013 -0.002
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: tchi_qibz for spin: 1 for testing purposes:
(iq_ibz, iomega) table
1 2 3 4 5 6
1 -3.793 -3.010 -2.128 -1.396 -0.730 -0.192
-0.000 -0.000 -0.000 -0.000 0.000 0.000
Building correlated screening Wc ...
--- !EMACRO_WITHOUT_LOCAL_FIELDS
iteration_state: {dtset: 4, }
'epsilon_{iw, q -> Gamma}(0,0)': !Tabular |
2.63761313E-02 1.37902496E+02 6.34722879E-19
9.16320406E-02 8.21432323E+01 1.14119390E-18
2.03417403E-01 3.20554024E+01 2.98309562E-19
4.31070640E-01 9.75801241E+00 4.57669000E-19
9.53132482E-01 2.93866820E+00 -1.41051464E-19
2.50824148E+00 1.28638176E+00 -1.34846716E-20
...
--- !EMACRO_WITH_LOCAL_FIELDS
iteration_state: {dtset: 4, }
'epsilon_{iw, q -> Gamma}(0,0)': !Tabular |
2.63761313E-02 9.94790030E-03 0.00000000E+00
9.16320406E-02 1.49230994E-02 0.00000000E+00
2.03417403E-01 3.42021638E-02 0.00000000E+00
4.31070640E-01 1.05884323E-01 0.00000000E+00
9.53132482E-01 3.42971494E-01 0.00000000E+00
2.50824148E+00 7.77794858E-01 0.00000000E+00
...
Trace of: wc_qibz for spin: 1 for testing purposes:
(iq_ibz, iomega) table
1 2 3 4 5 6
1 -0.683 -0.659 -0.612 -0.531 -0.365 -0.118
0.000 0.000 0.000 0.000 0.000 0.000
================================================================================
QP results (energies in eV)
Notations:
E0: Kohn-Sham energy
<VxcDFT>: Matrix elements of Vxc[n_val] without non-linear core correction (if any)
SigX: Matrix elements of Sigma_x
SigC(E0): Matrix elements of Sigma_c at E0
Z: Renormalization factor
E-E0: Difference between the QP and the KS energy.
E-Eprev: Difference between QP energy at iteration i and i-1
E: Quasi-particle energy
Occ(E): Occupancy of QP state
--- !GWR_SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
gwr_scf_iteration: 2
gwr_task : EGEW
QP_VBM_band: 3
QP_CBM_band: 7
KS_gap : 2.271
QP_gap : 2.596
Delta_QP_KS: 0.325
data: !Tabular |
Band E0 <VxcDFT> SigX SigC(E0) Z E-E0 E-Eprev E Occ(E)
1 -12.956 -10.138 -16.451 5.728 0.834 -0.320 -0.125 -13.275 2.000
2 -1.136 -11.572 -16.769 4.864 0.779 -0.163 0.009 -1.299 2.000
3 -1.136 -11.572 -16.769 4.865 0.779 -0.162 0.009 -1.298 2.000
4 -1.136 -11.572 -16.769 4.859 0.778 -0.167 0.009 -1.302 2.000
5 1.136 -9.538 -3.235 -6.219 0.798 0.164 -0.009 1.300 0.000
6 1.136 -9.538 -3.235 -6.215 0.797 0.167 -0.009 1.302 0.000
7 1.136 -9.538 -3.235 -6.221 0.798 0.162 -0.009 1.298 0.000
8 2.931 -10.313 -3.480 -6.524 0.800 0.343 -0.006 3.273 0.000
9 6.552 -9.801 -3.234 -6.224 0.825 0.378 -0.016 6.929 0.000
10 6.552 -9.801 -3.234 -6.227 0.825 0.375 -0.016 6.926 0.000
11 6.622 -7.157 -2.258 -6.607 0.830 -1.322 -0.198 5.300 0.000
12 9.587 -7.330 -1.381 -6.566 0.843 -0.423 0.140 9.164 0.000
13 9.587 -7.330 -1.381 -6.558 0.842 -0.415 0.138 9.172 0.000
14 9.587 -7.330 -1.381 -6.565 0.842 -0.422 0.140 9.165 0.000
...
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Direct band gap semiconductor
Fundamental gap: 2.271 (eV)
VBM: -1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.271 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
=== QP gaps and band edges taking into account Sigma_nk corrections for 1 k-points ===
Direct band gap semiconductor
Fundamental gap: 2.602 (eV)
VBM: -1.302 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.300 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.602 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Checking for convergence at iteration: 3
For k-point: 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00], spin: 1
max(abs(E_i - E_{i-1})): 1.98291E+02 (meV) for band: 11
=== QP gaps at iteration: 3 (Fermi energy set to zero) ===
Direct band gap semiconductor
Fundamental gap: 2.602 (eV)
VBM: -1.302 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.300 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.602 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Not converged --> start new iteration ...
Computing chi0 head and wings with inclvkb: 2
Using KS orbitals and QP energies...
Head of the irreducible polarizability for q --> 0
q0_len: 1.000000E-03 (Bohr^-1)
iomega (eV) [100] [010] [001] x y z
7.17731E-01 -1.09412E-05 -1.09458E-05 -1.09504E-05 -1.09503E-05 -1.09475E-05 -1.09447E-05
2.49343E+00 -6.46022E-06 -6.46051E-06 -6.46079E-06 -6.46051E-06 -6.46059E-06 -6.46067E-06
5.53527E+00 -2.46491E-06 -2.46427E-06 -2.46363E-06 -2.46359E-06 -2.46403E-06 -2.46447E-06
1.17300E+01 -6.94243E-07 -6.93980E-07 -6.93717E-07 -6.93754E-07 -6.93885E-07 -6.94016E-07
2.59361E+01 -1.53611E-07 -1.53548E-07 -1.53486E-07 -1.53500E-07 -1.53526E-07 -1.53552E-07
6.82527E+01 -2.26897E-08 -2.26804E-08 -2.26711E-08 -2.26735E-08 -2.26771E-08 -2.26807E-08
Computing diagonal matrix elements of Sigma_x
Using KS orbitals and QP energies...
Building Green's functions from KS orbitals and QP energies...
Trace of: gt_kibz for ipm: 1 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 -23.231 -14.694 -7.453 -3.820 -1.924 -0.791
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: gt_kibz for ipm: 2 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 3.897 3.494 2.901 2.264 1.567 0.755
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: tchi_qibz for spin: 1 for testing purposes:
(iq_ibz, itau) table
1 2 3 4 5 6
1 -0.367 -0.205 -0.085 -0.035 -0.013 -0.003
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: tchi_qibz for spin: 1 for testing purposes:
(iq_ibz, iomega) table
1 2 3 4 5 6
1 -3.799 -3.006 -2.120 -1.391 -0.730 -0.192
-0.000 -0.000 0.000 0.000 0.000 -0.000
Building correlated screening Wc ...
--- !EMACRO_WITHOUT_LOCAL_FIELDS
iteration_state: {dtset: 4, }
'epsilon_{iw, q -> Gamma}(0,0)': !Tabular |
2.63761313E-02 1.38658276E+02 3.79445241E-19
9.16320406E-02 8.21886839E+01 1.91197688E-18
2.03417403E-01 3.19509760E+01 -1.52754973E-18
4.31070640E-01 9.71488629E+00 -3.94731327E-20
9.53132482E-01 2.92819977E+00 -1.54954736E-19
2.50824148E+00 1.28481220E+00 3.06592511E-20
...
--- !EMACRO_WITH_LOCAL_FIELDS
iteration_state: {dtset: 4, }
'epsilon_{iw, q -> Gamma}(0,0)': !Tabular |
2.63761313E-02 9.91053749E-03 0.00000000E+00
9.16320406E-02 1.49187269E-02 0.00000000E+00
2.03417403E-01 3.43082369E-02 0.00000000E+00
4.31070640E-01 1.06343000E-01 0.00000000E+00
9.53132482E-01 3.44185250E-01 0.00000000E+00
2.50824148E+00 7.78742945E-01 0.00000000E+00
...
Trace of: wc_qibz for spin: 1 for testing purposes:
(iq_ibz, iomega) table
1 2 3 4 5 6
1 -0.683 -0.659 -0.612 -0.530 -0.364 -0.117
0.000 0.000 0.000 0.000 0.000 0.000
================================================================================
QP results (energies in eV)
Notations:
E0: Kohn-Sham energy
<VxcDFT>: Matrix elements of Vxc[n_val] without non-linear core correction (if any)
SigX: Matrix elements of Sigma_x
SigC(E0): Matrix elements of Sigma_c at E0
Z: Renormalization factor
E-E0: Difference between the QP and the KS energy.
E-Eprev: Difference between QP energy at iteration i and i-1
E: Quasi-particle energy
Occ(E): Occupancy of QP state
--- !GWR_SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
gwr_scf_iteration: 3
gwr_task : EGEW
QP_VBM_band: 3
QP_CBM_band: 7
KS_gap : 2.271
QP_gap : 2.594
Delta_QP_KS: 0.323
data: !Tabular |
Band E0 <VxcDFT> SigX SigC(E0) Z E-E0 E-Eprev E Occ(E)
1 -12.956 -10.138 -16.451 5.702 0.836 -0.344 -0.024 -13.300 2.000
2 -1.136 -11.572 -16.769 4.869 0.778 -0.162 0.001 -1.298 2.000
3 -1.136 -11.572 -16.769 4.869 0.778 -0.162 0.001 -1.297 2.000
4 -1.136 -11.572 -16.769 4.863 0.777 -0.166 0.001 -1.301 2.000
5 1.136 -9.538 -3.235 -6.216 0.798 0.163 -0.001 1.299 0.000
6 1.136 -9.538 -3.235 -6.212 0.796 0.166 -0.001 1.301 0.000
7 1.136 -9.538 -3.235 -6.218 0.798 0.162 -0.001 1.297 0.000
8 2.931 -10.313 -3.480 -6.523 0.799 0.340 -0.002 3.271 0.000
9 6.552 -9.801 -3.234 -6.221 0.825 0.376 -0.001 6.928 0.000
10 6.552 -9.801 -3.234 -6.225 0.825 0.373 -0.001 6.925 0.000
11 6.622 -7.157 -2.258 -6.629 0.828 -1.340 -0.018 5.282 0.000
12 9.587 -7.330 -1.381 -6.529 0.843 -0.395 0.028 9.192 0.000
13 9.587 -7.330 -1.381 -6.521 0.842 -0.388 0.028 9.200 0.000
14 9.587 -7.330 -1.381 -6.528 0.842 -0.394 0.028 9.193 0.000
...
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Direct band gap semiconductor
Fundamental gap: 2.271 (eV)
VBM: -1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.271 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
=== QP gaps and band edges taking into account Sigma_nk corrections for 1 k-points ===
Direct band gap semiconductor
Fundamental gap: 2.600 (eV)
VBM: -1.301 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.299 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.600 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Checking for convergence at iteration: 4
For k-point: 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00], spin: 1
max(abs(E_i - E_{i-1})): 2.84100E+01 (meV) for band: 14
=== QP gaps at iteration: 4 (Fermi energy set to zero) ===
Direct band gap semiconductor
Fundamental gap: 2.600 (eV)
VBM: -1.301 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.299 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.600 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Not converged --> start new iteration ...
Computing chi0 head and wings with inclvkb: 2
Using KS orbitals and QP energies...
Head of the irreducible polarizability for q --> 0
q0_len: 1.000000E-03 (Bohr^-1)
iomega (eV) [100] [010] [001] x y z
7.17731E-01 -1.09477E-05 -1.09523E-05 -1.09569E-05 -1.09568E-05 -1.09540E-05 -1.09512E-05
2.49343E+00 -6.46077E-06 -6.46105E-06 -6.46133E-06 -6.46105E-06 -6.46113E-06 -6.46122E-06
5.53527E+00 -2.46403E-06 -2.46339E-06 -2.46274E-06 -2.46270E-06 -2.46314E-06 -2.46359E-06
1.17300E+01 -6.93850E-07 -6.93587E-07 -6.93323E-07 -6.93360E-07 -6.93491E-07 -6.93623E-07
2.59361E+01 -1.53514E-07 -1.53451E-07 -1.53389E-07 -1.53403E-07 -1.53429E-07 -1.53455E-07
6.82527E+01 -2.26751E-08 -2.26658E-08 -2.26565E-08 -2.26589E-08 -2.26625E-08 -2.26662E-08
Computing diagonal matrix elements of Sigma_x
Using KS orbitals and QP energies...
Building Green's functions from KS orbitals and QP energies...
Trace of: gt_kibz for ipm: 1 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 -23.228 -14.686 -7.448 -3.819 -1.925 -0.792
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: gt_kibz for ipm: 2 , spin: 1 for testing purposes:
(ik_ibz, itau) table
1 2 3 4 5 6
1 3.897 3.494 2.900 2.264 1.567 0.756
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: tchi_qibz for spin: 1 for testing purposes:
(iq_ibz, itau) table
1 2 3 4 5 6
1 -0.367 -0.205 -0.085 -0.035 -0.013 -0.003
0.000 0.000 0.000 0.000 0.000 0.000
Trace of: tchi_qibz for spin: 1 for testing purposes:
(iq_ibz, iomega) table
1 2 3 4 5 6
1 -3.799 -3.005 -2.118 -1.390 -0.730 -0.192
0.000 -0.000 -0.000 -0.000 0.000 0.000
Building correlated screening Wc ...
--- !EMACRO_WITHOUT_LOCAL_FIELDS
iteration_state: {dtset: 4, }
'epsilon_{iw, q -> Gamma}(0,0)': !Tabular |
2.63761313E-02 1.38741121E+02 -1.16938559E-19
9.16320406E-02 8.21954833E+01 1.43073984E-18
2.03417403E-01 3.19397916E+01 1.80561319E-18
4.31070640E-01 9.70992389E+00 2.94111860E-19
9.53132482E-01 2.92697401E+00 -2.16279210E-19
2.50824148E+00 1.28462851E+00 -7.46440681E-21
...
--- !EMACRO_WITH_LOCAL_FIELDS
iteration_state: {dtset: 4, }
'epsilon_{iw, q -> Gamma}(0,0)': !Tabular |
2.63761313E-02 9.90661689E-03 0.00000000E+00
9.16320406E-02 1.49181482E-02 0.00000000E+00
2.03417403E-01 3.43197894E-02 0.00000000E+00
4.31070640E-01 1.06396227E-01 0.00000000E+00
9.53132482E-01 3.44328287E-01 0.00000000E+00
2.50824148E+00 7.78854170E-01 0.00000000E+00
...
Trace of: wc_qibz for spin: 1 for testing purposes:
(iq_ibz, iomega) table
1 2 3 4 5 6
1 -0.683 -0.659 -0.612 -0.530 -0.364 -0.117
0.000 0.000 0.000 0.000 0.000 0.000
================================================================================
QP results (energies in eV)
Notations:
E0: Kohn-Sham energy
<VxcDFT>: Matrix elements of Vxc[n_val] without non-linear core correction (if any)
SigX: Matrix elements of Sigma_x
SigC(E0): Matrix elements of Sigma_c at E0
Z: Renormalization factor
E-E0: Difference between the QP and the KS energy.
E-Eprev: Difference between QP energy at iteration i and i-1
E: Quasi-particle energy
Occ(E): Occupancy of QP state
--- !GWR_SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
gwr_scf_iteration: 4
gwr_task : EGEW
QP_VBM_band: 3
QP_CBM_band: 7
KS_gap : 2.271
QP_gap : 2.595
Delta_QP_KS: 0.323
data: !Tabular |
Band E0 <VxcDFT> SigX SigC(E0) Z E-E0 E-Eprev E Occ(E)
1 -12.956 -10.138 -16.451 5.698 0.836 -0.349 -0.005 -13.304 2.000
2 -1.136 -11.572 -16.769 4.869 0.778 -0.162 -0.000 -1.298 2.000
3 -1.136 -11.572 -16.769 4.870 0.778 -0.162 -0.000 -1.297 2.000
4 -1.136 -11.572 -16.769 4.864 0.776 -0.166 -0.000 -1.301 2.000
5 1.136 -9.538 -3.235 -6.215 0.798 0.163 0.000 1.299 0.000
6 1.136 -9.538 -3.235 -6.212 0.796 0.166 0.000 1.302 0.000
7 1.136 -9.538 -3.235 -6.217 0.798 0.162 0.000 1.297 0.000
8 2.931 -10.313 -3.480 -6.523 0.799 0.340 -0.000 3.271 0.000
9 6.552 -9.801 -3.234 -6.221 0.825 0.376 -0.000 6.928 0.000
10 6.552 -9.801 -3.234 -6.224 0.824 0.373 -0.000 6.925 0.000
11 6.622 -7.157 -2.258 -6.630 0.828 -1.341 -0.002 5.280 0.000
12 9.587 -7.330 -1.381 -6.521 0.843 -0.388 0.007 9.199 0.000
13 9.587 -7.330 -1.381 -6.513 0.842 -0.381 0.007 9.206 0.000
14 9.587 -7.330 -1.381 -6.519 0.842 -0.387 0.007 9.200 0.000
...
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Direct band gap semiconductor
Fundamental gap: 2.271 (eV)
VBM: -1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.271 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
=== QP gaps and band edges taking into account Sigma_nk corrections for 1 k-points ===
Direct band gap semiconductor
Fundamental gap: 2.600 (eV)
VBM: -1.301 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.299 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.600 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Checking for convergence at iteration: 5
For k-point: 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00], spin: 1
max(abs(E_i - E_{i-1})): 6.81381E+00 (meV) for band: 14
=== QP gaps at iteration: 5 (Fermi energy set to zero) ===
Direct band gap semiconductor
Fundamental gap: 2.600 (eV)
VBM: -1.301 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.299 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.600 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
EGEW self-consistent loop:
Convergence achieved at iteration: 5 with gwr_tolqpe: 20.000 (meV)
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 1, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 113, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 6, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
.Using double precision arithmetic; gwpc = 8
- Reading GS density from: t04o_DS1_DEN
--------------------------------------------------------------------------------
Total charge density [el/Bohr^3]
) Maximum= 1.2932E-01 at reduced coord. 0.1333 0.1333 0.6000
) Minimum= 2.4981E-03 at reduced coord. 0.8000 0.8000 0.6000
Integrated= 8.0000E+00
- Reading GS states from WFK file: t04o_DS2_WFK
Mapping kBZ --> kIBZ
Legend: bz = TS(ibz) + g0 where isym is the index of the symrec operation S and itim is 1 if TR is used.
BZ IBZ ibz isym itim g0
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] [ 0.0000E+00, 0.0000E+00, 0.0000E+00] 1 1 0 [0, 0, 0]
Mapping qBZ --> qIBZ
Legend: bz = TS(ibz) + g0 where isym is the index of the symrec operation S and itim is 1 if TR is used.
BZ IBZ ibz isym itim g0
1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] [ 0.0000E+00, 0.0000E+00, 0.0000E+00] 1 1 0 [0, 0, 0]
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Direct band gap semiconductor
Fundamental gap: 2.271 (eV)
VBM: -1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.136 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 2.271 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
- Optimizing MPI grid with mem_per_cpu_mb: 2.048000E+03 [Mb]
- Use `abinit run.abi --mem-per-cpu=4G` to set mem_per_cpu_mb in the submission script
- np_k np_g np_t np_s memb_per_cpu efficiency speedup
- 1 1 1 1 8.54535E+00 1.00000E+00 1.00000E+00
-
- Selected MPI grid:
- np_k np_g np_t np_s memb_per_cpu efficiency speedup
- 1 1 1 1 8.54535E+00 1.00000E+00 1.00000E+00
- Resident memory in Mb for G(g,g',+/-tau) and chi(g,g',tau):
- G_k(g,g,tau): 4.7
- Chi_q(g,g,tau): 1.2
- u_k(g,b): 0.1
- Temporary memory allocated inside the tau loops:
- G_k(r,g): 1.8
- chi_q(r,g): 0.9
- FFT uc_batch_size: 1
- FFT sc_batch_size: 1
==== Info on the gwr_t object ====
--- !GWR_params
iteration_state: {dtset: 5, }
gwr_task: G0V
nband: 30
ntau: 6
ngkpt: [1, 1, 1, ]
ngqpt: [1, 1, 1, ]
chi_algo: supercell
sigma_algo: supercell
nkibz: 1
nqibz: 1
inclvkb: 2
q0: [ 1.00000000E-05, 2.00000000E-05, 3.00000000E-05, ]
gw_icutcoul: 6
green_mpw: 113
tchi_mpw: 113
g_ngfft: [8, 8, 8, 8, 8, 8, ]
gwr_boxcutmin: 1.10000000E+00
P gwr_np_kgts: [1, 1, 1, 1, ]
P np_kibz: [1, ]
P np_qibz: [1, ]
min_transition_energy_eV: 8.34720099E-02
max_transition_energy_eV: 1.85898004E+00
eratio: 2.22706993E+01
ft_max_err_t2w_cos: 3.38096223E-03
ft_max_err_w2t_cos: 1.13989226E-04
ft_max_err_t2w_sin: 5.99630081E-02
cosft_duality_error: 5.42525409E-04
Minimax imaginary tau/omega mesh: !Tabular | # tau, weight(tau), omega, weight(omega)
1 1.68072E-01 4.38518E-01 2.63761E-02 5.47000E-02
2 9.54129E-01 1.18556E+00 9.16320E-02 8.11066E-02
3 2.71685E+00 2.47696E+00 2.03417E-01 1.53088E-01
4 6.32000E+00 5.02257E+00 4.31071E-01 3.28187E-01
5 1.36195E+01 1.02031E+01 9.53132E-01 8.01645E-01
6 2.88861E+01 2.23629E+01 2.50824E+00 3.00168E+00
...
Computing diagonal matrix elements of Sigma_x
Using KS orbitals and KS energies...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 4.00000000E+00 Hartree
ecuteps 4.00000000E+00 Hartree
ecutsigx 4.00000000E+00 Hartree
etotal1 -7.7797727472E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
fcart1 1.2597170635E-27 -9.6578308199E-27 1.4696699074E-26
-1.2597170635E-27 9.6578308199E-27 -1.4696699074E-26
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
freqspmax 1.83746627E-01 Hartree
freqspmin -1.83746627E-01 Hartree
getden1 0
getden2 1
getden3 1
getden4 1
getden5 1
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
getwfk5 2
gwr_boxcutmin 1.10000000E+00
gwr_ntau 6
gw_qprange 8
gwr_nstep 4
gwr_tolqpe 7.34986508E-04 Hartree
istwfk 1
ixc 11
jdtset 1 2 3 4 5
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 7.25491557E+00
P mkmem 1
natom 2
nband1 6
nband2 30
nband3 30
nband4 30
nband5 30
ndtset 5
nfreqsp 50
ngfft 15 15 15
nkpt 1
nstep 20
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occ2 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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 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 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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ5 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 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 6
optdriver3 6
optdriver4 6
optdriver5 6
prtvol1 0
prtvol2 0
prtvol3 1
prtvol4 1
prtvol5 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
spgroup 227
strten1 -1.3413371510E-03 -1.3413371510E-03 -1.3413371510E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs1 1.00000000E-08
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolvrs5 0.00000000E+00
typat 1 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5650000000E+00 2.5650000000E+00 2.5650000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [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= 4.6 wall= 4.6
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 9 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.6 wall= 4.6
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