scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/paral/Refs/t79_MPI8.abo

1183 lines
62 KiB
Plaintext
Raw Permalink Blame History

.Version 10.1.0.6 of ABINIT, released Apr 2024.
.(MPI version, prepared for a x86_64_linux_intel2021.2 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 : Sat 13 Apr 2024.
- ( at 13h54 )
- input file -> /Users/gmatteo/git_repos/abinit_gwr/_build/tests/Test_suite/paral_t79_MPI8/t79.abi
- output file -> t79_MPI8.abo
- root for input files -> t79_MPI8i
- root for output files -> t79_MPI8o
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 1
mpw = 259 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 2.898 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.476 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 259 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 2.662 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.160 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 1
mpw = 259 nfft = 5832 nkpt = 8
================================================================================
P This job should need less than 2.815 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.950 Mbytes ; DEN or POT disk file : 0.046 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 7.8700000000E+00 7.8700000000E+00 7.8700000000E+00 Bohr
amu 1.20110000E+01 2.80855000E+01
autoparal1 1
autoparal2 0
autoparal3 0
densfor_pred1 6
densfor_pred2 2
densfor_pred3 2
ecut 1.20000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 6.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 8.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 1
getwfk1 0
getwfk2 0
getwfk3 2
- gwr_np_kgts1 0 0 0 0
- gwr_np_kgts2 0 0 0 0
- gwr_np_kgts3 2 2 2 1
- gwr_ucsc_batch1 -1 -1
- gwr_ucsc_batch2 -1 -1
- gwr_ucsc_batch3 2 2
gwr_ntau1 12
gwr_ntau2 12
gwr_ntau3 6
gwr_sigma_algo1 1
gwr_sigma_algo2 1
gwr_sigma_algo3 2
istwfk 1 0 1 0 0 0 1 0
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-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
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.22597215E+01
P mkmem 1
natom 2
nband1 15
nband2 5
nband3 30
ndtset 3
ngfft 18 18 18
nkpt 8
nblock_lobpcg1 15
nblock_lobpcg2 1
nblock_lobpcg3 1
- np_spkpt1 8
- np_spkpt2 1
- np_spkpt3 1
nsym 24
ntypat 2
occ1 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
occ2 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 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
ortalg1 -2
ortalg2 2
ortalg3 2
paral_kgb1 1
paral_kgb2 0
paral_kgb3 0
prtsuscep1 0
prtsuscep2 0
prtsuscep3 1
prtvol1 0
prtvol2 0
prtvol3 1
rmm_diis1 1
rmm_diis2 0
rmm_diis3 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 216
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolvrs1 1.00000000E-08
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
typat 1 2
wfoptalg1 114
wfoptalg2 0
wfoptalg3 0
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0411561579E+00 1.0411561579E+00 1.0411561579E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9675000000E+00 1.9675000000E+00 1.9675000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000 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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 8, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 259, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 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 3.9350000 3.9350000 G(1)= -0.1270648 0.1270648 0.1270648
R(2)= 3.9350000 0.0000000 3.9350000 G(2)= 0.1270648 -0.1270648 0.1270648
R(3)= 3.9350000 3.9350000 0.0000000 G(3)= 0.1270648 0.1270648 -0.1270648
Unit cell volume ucvol= 1.2186085E+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= 18 18 18
ecut(hartree)= 12.000 => boxcut(ratio)= 2.08062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /Users/gmatteo/git_repos/abinit_gwr/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- pspatm: opening atomic psp file /Users/gmatteo/git_repos/abinit_gwr/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
- pspini: atom type 2 psp file is /Users/gmatteo/git_repos/abinit_gwr/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- pspatm: opening atomic psp file /Users/gmatteo/git_repos/abinit_gwr/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
- 14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
pspatm : epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
1.88781868E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 241.766 241.684
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.350771277364 -1.035E+01 3.608E-04 4.678E+01
ETOT 2 -10.388805019718 -3.803E-02 2.898E-05 1.214E+01
ETOT 3 -10.404085952157 -1.528E-02 7.317E-06 2.763E-02
ETOT 4 -10.404111114357 -2.516E-05 2.603E-06 1.521E-04
ETOT 5 -10.404111244721 -1.304E-07 9.200E-06 4.988E-07
ETOT 6 -10.404111245064 -3.432E-10 8.657E-06 7.326E-09
At SCF step 6 vres2 = 7.33E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.01541617E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.01541617E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.01541617E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9350000, 3.9350000, ]
- [ 3.9350000, 0.0000000, 3.9350000, ]
- [ 3.9350000, 3.9350000, 0.0000000, ]
lattice_lengths: [ 5.56493, 5.56493, 5.56493, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2186085E+02
convergence: {deltae: -3.432E-10, res2: 7.326E-09, residm: 8.657E-06, diffor: null, }
etotal : -1.04041112E+01
entropy : 0.00000000E+00
fermie : 3.98326368E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.01541617E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.01541617E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.01541617E-05, ]
pressure_GPa: 2.9875E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.38268185
2 2.00000 2.24617445
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.611E-09; max= 86.570E-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 1.04115615790082 1.04115615790082 1.04115615790082
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= 7.870000000000 7.870000000000 7.870000000000 bohr
= 4.164624631603 4.164624631603 4.164624631603 angstroms
prteigrs : about to open file t79_MPI8o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.39833 Average Vxc (hartree)= -0.44868
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 15, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.22042 0.39833 0.39833 0.39833 0.67042 0.68957 0.68957 0.68957
0.95321 0.95321 1.03845 1.06459 1.06459 1.06459 1.30475
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 : 5.91834717381195E+00
hartree : 1.06744373748415E+00
xc : -4.09194295452242E+00
Ewald energy : -1.09515589207458E+01
psp_core : 1.54915928223445E-01
local_psp : -4.12571183705823E+00
non_local_psp : 1.62439562774292E+00
total_energy : -1.04041112450640E+01
total_energy_eV : -2.83110264811578E+02
band_energy : 1.30658644258521E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.01541617E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.01541617E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.01541617E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.9875E-01 GPa]
- sigma(1 1)= -2.98745702E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.98745702E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.98745702E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 8, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 8, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 259, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 6, }
...
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)
.Using double precision arithmetic; gwpc = 8
- Reading GS density from: t79_MPI8o_DS1_DEN
--------------------------------------------------------------------------------
Total charge density [el/Bohr^3]
) Maximum= 2.7734E-01 at reduced coord. 0.0556 0.0556 0.8333
) Minimum= 8.3054E-03 at reduced coord. 0.2778 0.2222 0.2222
Integrated= 8.0000E+00
=== KS gaps after direct diagonalization ===
Indirect band gap semiconductor
Fundamental gap: 0.913 (eV)
VBM: 10.839 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 11.752 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
Direct gap: 4.425 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 8, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 8, mband: 30, nsppol: 1, nspinor: 1, nspden: 1, mpw: 259, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 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:
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)
.Using double precision arithmetic; gwpc = 8
- Reading GS density from: t79_MPI8o_DS1_DEN
--------------------------------------------------------------------------------
Total charge density [el/Bohr^3]
) Maximum= 2.7734E-01 at reduced coord. 0.0556 0.0556 0.8333
) Minimum= 8.3054E-03 at reduced coord. 0.2778 0.2222 0.2222
Integrated= 8.0000E+00
- Reading GS states from WFK file: t79_MPI8o_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]
2 [ 2.5000E-01, 0.0000E+00, 0.0000E+00] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 1 0 [0, 0, 0]
3 [-2.5000E-01, -2.5000E-01, -2.5000E-01] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 3 0 [0, 0, 0]
4 [ 0.0000E+00, 2.5000E-01, 0.0000E+00] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 4 0 [0, 0, 0]
5 [ 0.0000E+00, 0.0000E+00, 2.5000E-01] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 2 0 [0, 0, 0]
6 [ 0.0000E+00, -2.5000E-01, 0.0000E+00] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 4 1 [0, 0, 0]
7 [-2.5000E-01, 0.0000E+00, 0.0000E+00] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 1 1 [0, 0, 0]
8 [ 0.0000E+00, 0.0000E+00, -2.5000E-01] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 2 1 [0, 0, 0]
9 [ 2.5000E-01, 2.5000E-01, 2.5000E-01] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 3 1 [0, 0, 0]
10 [ 5.0000E-01, 0.0000E+00, 0.0000E+00] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 3 1 0 [0, 0, 0]
11 [ 5.0000E-01, 5.0000E-01, 5.0000E-01] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 3 3 0 [1, 1, 1]
12 [ 0.0000E+00, 0.0000E+00, 5.0000E-01] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 3 2 0 [0, 0, 0]
13 [ 0.0000E+00, 5.0000E-01, 0.0000E+00] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 3 4 0 [0, 0, 0]
14 [ 2.5000E-01, 2.5000E-01, 0.0000E+00] [ 2.5000E-01, 2.5000E-01, 0.0000E+00] 4 1 0 [0, 0, 0]
15 [ 0.0000E+00, 2.5000E-01, 2.5000E-01] [ 2.5000E-01, 2.5000E-01, 0.0000E+00] 4 9 0 [0, 0, 0]
16 [ 0.0000E+00, -2.5000E-01, -2.5000E-01] [ 2.5000E-01, 2.5000E-01, 0.0000E+00] 4 10 0 [0, 0, 0]
17 [ 2.5000E-01, 0.0000E+00, 2.5000E-01] [ 2.5000E-01, 2.5000E-01, 0.0000E+00] 4 6 0 [0, 0, 0]
18 [-2.5000E-01, 0.0000E+00, -2.5000E-01] [ 2.5000E-01, 2.5000E-01, 0.0000E+00] 4 5 0 [0, 0, 0]
19 [-2.5000E-01, -2.5000E-01, 0.0000E+00] [ 2.5000E-01, 2.5000E-01, 0.0000E+00] 4 2 0 [0, 0, 0]
20 [ 5.0000E-01, 2.5000E-01, 0.0000E+00] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 1 0 [0, 0, 0]
21 [ 5.0000E-01, -2.5000E-01, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 5 0 [1, 0, 1]
22 [ 5.0000E-01, -2.5000E-01, 0.0000E+00] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 1 1 [1, 0, 0]
23 [ 5.0000E-01, 0.0000E+00, -2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 7 1 [1, 0, 0]
24 [ 0.0000E+00, 5.0000E-01, 2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 12 0 [0, 0, 0]
25 [-2.5000E-01, 2.5000E-01, 2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 11 1 [0, 0, 0]
26 [ 2.5000E-01, 2.5000E-01, -2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 2 1 [0, 0, 0]
27 [-2.5000E-01, 5.0000E-01, 0.0000E+00] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 4 1 [0, 1, 0]
28 [ 2.5000E-01, -2.5000E-01, 2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 8 1 [0, 0, 0]
29 [ 2.5000E-01, -2.5000E-01, -2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 11 0 [0, 0, 0]
30 [ 0.0000E+00, -2.5000E-01, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 9 1 [0, 0, 1]
31 [ 5.0000E-01, 5.0000E-01, -2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 3 0 [1, 1, 0]
32 [-2.5000E-01, 5.0000E-01, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 10 0 [0, 1, 1]
33 [ 5.0000E-01, 5.0000E-01, 2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 3 1 [0, 0, 0]
34 [ 2.5000E-01, 5.0000E-01, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 10 1 [0, 0, 0]
35 [ 2.5000E-01, 5.0000E-01, 0.0000E+00] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 4 0 [0, 0, 0]
36 [ 5.0000E-01, 2.5000E-01, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 5 1 [0, 0, 0]
37 [ 5.0000E-01, 0.0000E+00, 2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 7 0 [0, 0, 0]
38 [ 0.0000E+00, 2.5000E-01, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 9 0 [0, 0, 0]
39 [-2.5000E-01, 0.0000E+00, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 6 1 [0, 0, 1]
40 [ 0.0000E+00, 5.0000E-01, -2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 12 1 [0, 1, 0]
41 [ 2.5000E-01, 0.0000E+00, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 6 0 [0, 0, 0]
42 [-2.5000E-01, -2.5000E-01, 2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 2 0 [0, 0, 0]
43 [-2.5000E-01, 2.5000E-01, -2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 8 0 [0, 0, 0]
44 [-2.5000E-01, 2.5000E-01, 0.0000E+00] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 1 0 [0, 0, 0]
45 [-2.5000E-01, 5.0000E-01, -2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 8 0 [0, 1, 0]
46 [ 0.0000E+00, -2.5000E-01, 2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 12 0 [0, 0, 0]
47 [ 2.5000E-01, -2.5000E-01, 0.0000E+00] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 4 0 [0, 0, 0]
48 [ 0.0000E+00, 2.5000E-01, -2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 9 0 [0, 0, 0]
49 [ 2.5000E-01, 5.0000E-01, 2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 5 0 [0, 0, 0]
50 [ 2.5000E-01, 0.0000E+00, -2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 6 0 [0, 0, 0]
51 [-2.5000E-01, -2.5000E-01, 5.0000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 2 0 [0, 0, 1]
52 [ 5.0000E-01, 2.5000E-01, 2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 10 0 [0, 0, 0]
53 [-2.5000E-01, 0.0000E+00, 2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 7 0 [0, 0, 0]
54 [ 2.5000E-01, 2.5000E-01, 5.0000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 3 0 [0, 0, 0]
55 [ 5.0000E-01, -2.5000E-01, -2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 11 0 [1, 0, 0]
56 [ 5.0000E-01, 5.0000E-01, 0.0000E+00] [ 5.0000E-01, 5.0000E-01, 0.0000E+00] 7 1 0 [0, 0, 0]
57 [ 0.0000E+00, 5.0000E-01, 5.0000E-01] [ 5.0000E-01, 5.0000E-01, 0.0000E+00] 7 9 0 [0, 0, 0]
58 [ 5.0000E-01, 0.0000E+00, 5.0000E-01] [ 5.0000E-01, 5.0000E-01, 0.0000E+00] 7 5 0 [1, 0, 1]
59 [-2.5000E-01, 5.0000E-01, 2.5000E-01] [-2.5000E-01, 5.0000E-01, 2.5000E-01] 8 1 0 [0, 0, 0]
60 [ 2.5000E-01, 5.0000E-01, -2.5000E-01] [-2.5000E-01, 5.0000E-01, 2.5000E-01] 8 3 0 [0, 0, -1]
61 [ 5.0000E-01, -2.5000E-01, 2.5000E-01] [-2.5000E-01, 5.0000E-01, 2.5000E-01] 8 15 0 [1, 0, 1]
62 [ 5.0000E-01, 2.5000E-01, -2.5000E-01] [-2.5000E-01, 5.0000E-01, 2.5000E-01] 8 13 0 [1, 0, 0]
63 [ 2.5000E-01, -2.5000E-01, 5.0000E-01] [-2.5000E-01, 5.0000E-01, 2.5000E-01] 8 5 0 [0, -1, 0]
64 [-2.5000E-01, 2.5000E-01, 5.0000E-01] [-2.5000E-01, 5.0000E-01, 2.5000E-01] 8 7 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]
2 [ 2.5000E-01, 0.0000E+00, 0.0000E+00] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 1 0 [0, 0, 0]
3 [-2.5000E-01, -2.5000E-01, -2.5000E-01] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 3 0 [0, 0, 0]
4 [ 0.0000E+00, 2.5000E-01, 0.0000E+00] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 4 0 [0, 0, 0]
5 [ 0.0000E+00, 0.0000E+00, 2.5000E-01] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 2 0 [0, 0, 0]
6 [ 0.0000E+00, -2.5000E-01, 0.0000E+00] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 4 1 [0, 0, 0]
7 [-2.5000E-01, 0.0000E+00, 0.0000E+00] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 1 1 [0, 0, 0]
8 [ 0.0000E+00, 0.0000E+00, -2.5000E-01] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 2 1 [0, 0, 0]
9 [ 2.5000E-01, 2.5000E-01, 2.5000E-01] [ 2.5000E-01, 0.0000E+00, 0.0000E+00] 2 3 1 [0, 0, 0]
10 [ 5.0000E-01, 0.0000E+00, 0.0000E+00] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 3 1 0 [0, 0, 0]
11 [ 5.0000E-01, 5.0000E-01, 5.0000E-01] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 3 3 0 [1, 1, 1]
12 [ 0.0000E+00, 0.0000E+00, 5.0000E-01] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 3 2 0 [0, 0, 0]
13 [ 0.0000E+00, 5.0000E-01, 0.0000E+00] [ 5.0000E-01, 0.0000E+00, 0.0000E+00] 3 4 0 [0, 0, 0]
14 [ 2.5000E-01, 2.5000E-01, 0.0000E+00] [ 2.5000E-01, 2.5000E-01, 0.0000E+00] 4 1 0 [0, 0, 0]
15 [ 0.0000E+00, 2.5000E-01, 2.5000E-01] [ 2.5000E-01, 2.5000E-01, 0.0000E+00] 4 9 0 [0, 0, 0]
16 [ 0.0000E+00, -2.5000E-01, -2.5000E-01] [ 2.5000E-01, 2.5000E-01, 0.0000E+00] 4 10 0 [0, 0, 0]
17 [ 2.5000E-01, 0.0000E+00, 2.5000E-01] [ 2.5000E-01, 2.5000E-01, 0.0000E+00] 4 6 0 [0, 0, 0]
18 [-2.5000E-01, 0.0000E+00, -2.5000E-01] [ 2.5000E-01, 2.5000E-01, 0.0000E+00] 4 5 0 [0, 0, 0]
19 [-2.5000E-01, -2.5000E-01, 0.0000E+00] [ 2.5000E-01, 2.5000E-01, 0.0000E+00] 4 2 0 [0, 0, 0]
20 [ 5.0000E-01, 2.5000E-01, 0.0000E+00] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 1 0 [0, 0, 0]
21 [ 5.0000E-01, -2.5000E-01, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 5 0 [1, 0, 1]
22 [ 5.0000E-01, -2.5000E-01, 0.0000E+00] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 1 1 [1, 0, 0]
23 [ 5.0000E-01, 0.0000E+00, -2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 7 1 [1, 0, 0]
24 [ 0.0000E+00, 5.0000E-01, 2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 12 0 [0, 0, 0]
25 [-2.5000E-01, 2.5000E-01, 2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 11 1 [0, 0, 0]
26 [ 2.5000E-01, 2.5000E-01, -2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 2 1 [0, 0, 0]
27 [-2.5000E-01, 5.0000E-01, 0.0000E+00] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 4 1 [0, 1, 0]
28 [ 2.5000E-01, -2.5000E-01, 2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 8 1 [0, 0, 0]
29 [ 2.5000E-01, -2.5000E-01, -2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 11 0 [0, 0, 0]
30 [ 0.0000E+00, -2.5000E-01, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 9 1 [0, 0, 1]
31 [ 5.0000E-01, 5.0000E-01, -2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 3 0 [1, 1, 0]
32 [-2.5000E-01, 5.0000E-01, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 10 0 [0, 1, 1]
33 [ 5.0000E-01, 5.0000E-01, 2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 3 1 [0, 0, 0]
34 [ 2.5000E-01, 5.0000E-01, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 10 1 [0, 0, 0]
35 [ 2.5000E-01, 5.0000E-01, 0.0000E+00] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 4 0 [0, 0, 0]
36 [ 5.0000E-01, 2.5000E-01, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 5 1 [0, 0, 0]
37 [ 5.0000E-01, 0.0000E+00, 2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 7 0 [0, 0, 0]
38 [ 0.0000E+00, 2.5000E-01, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 9 0 [0, 0, 0]
39 [-2.5000E-01, 0.0000E+00, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 6 1 [0, 0, 1]
40 [ 0.0000E+00, 5.0000E-01, -2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 12 1 [0, 1, 0]
41 [ 2.5000E-01, 0.0000E+00, 5.0000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 6 0 [0, 0, 0]
42 [-2.5000E-01, -2.5000E-01, 2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 2 0 [0, 0, 0]
43 [-2.5000E-01, 2.5000E-01, -2.5000E-01] [ 5.0000E-01, 2.5000E-01, 0.0000E+00] 5 8 0 [0, 0, 0]
44 [-2.5000E-01, 2.5000E-01, 0.0000E+00] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 1 0 [0, 0, 0]
45 [-2.5000E-01, 5.0000E-01, -2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 8 0 [0, 1, 0]
46 [ 0.0000E+00, -2.5000E-01, 2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 12 0 [0, 0, 0]
47 [ 2.5000E-01, -2.5000E-01, 0.0000E+00] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 4 0 [0, 0, 0]
48 [ 0.0000E+00, 2.5000E-01, -2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 9 0 [0, 0, 0]
49 [ 2.5000E-01, 5.0000E-01, 2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 5 0 [0, 0, 0]
50 [ 2.5000E-01, 0.0000E+00, -2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 6 0 [0, 0, 0]
51 [-2.5000E-01, -2.5000E-01, 5.0000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 2 0 [0, 0, 1]
52 [ 5.0000E-01, 2.5000E-01, 2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 10 0 [0, 0, 0]
53 [-2.5000E-01, 0.0000E+00, 2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 7 0 [0, 0, 0]
54 [ 2.5000E-01, 2.5000E-01, 5.0000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 3 0 [0, 0, 0]
55 [ 5.0000E-01, -2.5000E-01, -2.5000E-01] [-2.5000E-01, 2.5000E-01, 0.0000E+00] 6 11 0 [1, 0, 0]
56 [ 5.0000E-01, 5.0000E-01, 0.0000E+00] [ 5.0000E-01, 5.0000E-01, 0.0000E+00] 7 1 0 [0, 0, 0]
57 [ 0.0000E+00, 5.0000E-01, 5.0000E-01] [ 5.0000E-01, 5.0000E-01, 0.0000E+00] 7 9 0 [0, 0, 0]
58 [ 5.0000E-01, 0.0000E+00, 5.0000E-01] [ 5.0000E-01, 5.0000E-01, 0.0000E+00] 7 5 0 [1, 0, 1]
59 [-2.5000E-01, 5.0000E-01, 2.5000E-01] [-2.5000E-01, 5.0000E-01, 2.5000E-01] 8 1 0 [0, 0, 0]
60 [ 2.5000E-01, 5.0000E-01, -2.5000E-01] [-2.5000E-01, 5.0000E-01, 2.5000E-01] 8 3 0 [0, 0, -1]
61 [ 5.0000E-01, -2.5000E-01, 2.5000E-01] [-2.5000E-01, 5.0000E-01, 2.5000E-01] 8 15 0 [1, 0, 1]
62 [ 5.0000E-01, 2.5000E-01, -2.5000E-01] [-2.5000E-01, 5.0000E-01, 2.5000E-01] 8 13 0 [1, 0, 0]
63 [ 2.5000E-01, -2.5000E-01, 5.0000E-01] [-2.5000E-01, 5.0000E-01, 2.5000E-01] 8 5 0 [0, -1, 0]
64 [-2.5000E-01, 2.5000E-01, 5.0000E-01] [-2.5000E-01, 5.0000E-01, 2.5000E-01] 8 7 0 [0, 0, 0]
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Indirect band gap semiconductor
Fundamental gap: 0.913 (eV)
VBM: -0.456 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 0.456 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
Direct gap: 4.425 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
- FFT uc_batch_size: 2
- FFT sc_batch_size: 2
==== Info on the gwr_t object ====
--- !GWR_params
iteration_state: {dtset: 3, }
gwr_task: G0W0
nband: 30
ntau: 6
ngkpt: [4, 4, 4, ]
ngqpt: [4, 4, 4, ]
chi_algo: supercell
sigma_algo: 'BZ-convolutions'
nkibz: 8
nqibz: 8
inclvkb: 2
q0: [ 1.00000000E-05, 2.00000000E-05, 3.00000000E-05, ]
gw_icutcoul: 6
green_mpw: 259
tchi_mpw: 92
g_ngfft: [10, 10, 10, 10, 10, 10, ]
gwr_boxcutmin: 1.00000000E+00
P gwr_np_kgts: [2, 2, 2, 1, ]
P np_kibz: [1, 1, 1, 1, 2, 1, 1, 1, ]
P np_qibz: [1, 1, 1, 1, 2, 1, 1, 1, ]
min_transition_energy_eV: 3.35507170E-02
max_transition_energy_eV: 3.00485835E+00
eratio: 8.95616732E+01
ft_max_err_t2w_cos: 2.00733502E-02
ft_max_err_w2t_cos: 1.18358450E-03
ft_max_err_t2w_sin: 4.40444593E-01
cosft_duality_error: 8.18772358E-04
Minimax imaginary tau/omega mesh: !Tabular | # tau, weight(tau), omega, weight(omega)
1 1.50598E-01 4.00942E-01 1.24469E-02 2.61772E-02
2 9.39583E-01 1.29488E+00 4.58478E-02 4.45935E-02
3 3.15583E+00 3.46073E+00 1.14175E-01 1.02059E-01
4 8.84720E+00 8.64027E+00 2.85612E-01 2.71642E-01
5 2.25987E+01 2.04696E+01 7.79508E-01 8.32771E-01
6 5.52964E+01 5.00311E+01 2.55911E+00 3.55600E+00
...
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
3.38697E-01 -7.37027E-07 -7.37027E-07 -7.37027E-07 -7.37027E-07 -7.37027E-07 -7.37027E-07
1.24758E+00 -7.13685E-07 -7.13685E-07 -7.13685E-07 -7.13685E-07 -7.13685E-07 -7.13685E-07
3.10686E+00 -6.09886E-07 -6.09886E-07 -6.09886E-07 -6.09886E-07 -6.09886E-07 -6.09886E-07
7.77190E+00 -3.36649E-07 -3.36649E-07 -3.36649E-07 -3.36649E-07 -3.36649E-07 -3.36649E-07
2.12115E+01 -8.50889E-08 -8.50889E-08 -8.50889E-08 -8.50889E-08 -8.50889E-08 -8.50889E-08
6.96370E+01 -9.85918E-09 -9.85918E-09 -9.85918E-09 -9.85918E-09 -9.85918E-09 -9.85918E-09
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 -21.665 -9.860 -2.743 -0.400 -0.009 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000
2 -21.675 -9.717 -2.530 -0.349 -0.008 -0.000
0.000 -0.000 0.000 0.000 -0.000 0.000
3 -21.741 -9.689 -2.444 -0.402 -0.014 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000
4 -21.680 -9.690 -2.540 -0.514 -0.053 -0.001
0.000 -0.000 -0.000 0.000 -0.000 0.000
5 -21.751 -9.641 -2.351 -0.494 -0.072 -0.002
0.000 0.000 0.000 -0.000 -0.000 -0.000
6 -21.725 -9.642 -2.338 -0.339 -0.014 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000
7 -21.729 -9.638 -2.584 -1.156 -0.720 -0.396
-0.000 -0.000 0.000 0.000 0.000 -0.000
8 -21.768 -9.600 -2.197 -0.338 -0.019 -0.000
-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 3.901 3.503 2.980 2.590 2.053 1.186
-0.000 -0.000 -0.000 0.000 -0.000 0.000
2 3.876 3.342 2.475 1.605 0.833 0.225
0.000 -0.000 0.000 0.000 0.000 -0.000
3 3.859 3.240 2.207 1.271 0.565 0.090
-0.000 -0.000 0.000 -0.000 0.000 -0.000
4 3.869 3.291 2.290 1.160 0.278 0.011
0.000 -0.000 0.000 -0.000 0.000 0.000
5 3.845 3.146 1.893 0.673 0.104 0.002
-0.000 -0.000 0.000 -0.000 -0.000 -0.000
6 3.850 3.181 2.005 0.862 0.251 0.029
0.000 -0.000 -0.000 0.000 -0.000 0.000
7 3.847 3.151 1.881 0.629 0.075 0.001
0.000 0.000 -0.000 0.000 -0.000 -0.000
8 3.831 3.061 1.660 0.380 0.014 0.000
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 -0.631 -0.242 -0.039 -0.003 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000
2 -0.663 -0.254 -0.042 -0.003 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000
3 -0.674 -0.259 -0.043 -0.003 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000
4 -0.667 -0.256 -0.042 -0.003 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000
5 -0.674 -0.259 -0.043 -0.004 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000
6 -0.674 -0.259 -0.043 -0.003 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000
7 -0.679 -0.261 -0.043 -0.004 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000
8 -0.666 -0.257 -0.043 -0.004 -0.000 -0.000
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 -2.911 -2.896 -2.815 -2.490 -1.622 -0.470
-0.000 0.000 0.000 0.000 0.000 0.000
2 -3.072 -3.055 -2.964 -2.612 -1.699 -0.494
0.000 0.000 0.000 0.000 0.000 0.000
3 -3.146 -3.120 -3.016 -2.657 -1.727 -0.502
0.000 0.000 0.000 0.000 0.000 0.000
4 -3.099 -3.081 -2.987 -2.629 -1.707 -0.496
0.000 0.000 0.000 0.000 0.000 0.000
5 -3.159 -3.134 -3.031 -2.662 -1.725 -0.501
0.000 0.000 0.000 0.000 0.000 0.000
6 -3.150 -3.129 -3.027 -2.660 -1.725 -0.501
0.000 0.000 0.000 0.000 0.000 0.000
7 -3.190 -3.151 -3.045 -2.679 -1.737 -0.504
0.000 0.000 0.000 0.000 0.000 0.000
8 -3.138 -3.116 -3.012 -2.638 -1.705 -0.494
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 |
1.24469039E-02 1.02617562E+01 -5.37166870E-18
4.58478299E-02 9.96843217E+00 1.29352129E-17
1.14174896E-01 8.66404739E+00 2.68662073E-18
2.85612011E-01 5.23045724E+00 1.11855321E-17
7.79508284E-01 2.06925824E+00 -2.69277466E-18
2.55911334E+00 1.12389417E+00 -1.76404291E-19
...
--- !EMACRO_WITH_LOCAL_FIELDS
iteration_state: {dtset: 3, }
'epsilon_{iw, q -> Gamma}(0,0)': !Tabular |
1.24469039E-02 1.05634108E-01 0.00000000E+00
4.58478299E-02 1.08604198E-01 0.00000000E+00
1.14174896E-01 1.24214111E-01 0.00000000E+00
2.85612011E-01 2.01655651E-01 0.00000000E+00
7.79508284E-01 4.92620970E-01 0.00000000E+00
2.55911334E+00 8.90831781E-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 -8.269 -8.241 -8.097 -7.381 -4.708 -1.029
0.000 0.000 0.000 0.000 0.000 0.000
2 -0.938 -0.935 -0.919 -0.840 -0.555 -0.137
0.000 0.000 0.000 0.000 0.000 0.000
3 -0.501 -0.499 -0.489 -0.449 -0.309 -0.086
0.000 0.000 0.000 0.000 0.000 0.000
4 -0.782 -0.779 -0.763 -0.694 -0.460 -0.117
0.000 0.000 0.000 0.000 0.000 0.000
5 -0.493 -0.490 -0.479 -0.436 -0.298 -0.083
0.000 0.000 0.000 0.000 0.000 0.000
6 -0.543 -0.541 -0.529 -0.482 -0.327 -0.089
0.000 0.000 0.000 0.000 0.000 0.000
7 -0.463 -0.459 -0.449 -0.410 -0.282 -0.080
0.000 0.000 0.000 0.000 0.000 0.000
8 -0.460 -0.458 -0.447 -0.406 -0.278 -0.079
0.000 0.000 0.000 0.000 0.000 0.000
Building Sigma_c with convolutions in k-space:
================================================================================
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 : G0W0
QP_VBM_band: 4
QP_CBM_band: 5
KS_gap : 7.404
QP_gap : 8.489
Delta_QP_KS: 1.085
data: !Tabular |
Band E0 <VxcDFT> SigX SigC(E0) Z E-E0 E-Eprev E Occ(E)
2 -0.456 -15.175 -18.062 2.683 0.816 -0.165 -0.165 -0.622 2.000
3 -0.456 -15.175 -18.062 2.683 0.816 -0.165 -0.165 -0.622 2.000
4 -0.456 -15.175 -18.062 2.683 0.816 -0.165 -0.165 -0.622 2.000
5 6.947 -13.418 -7.300 -4.994 0.817 0.919 0.919 7.867 0.000
...
--- !GWR_SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.500, 0.500, 0.000, ]
spin : 1
gwr_scf_iteration: 1
gwr_task : G0W0
QP_VBM_band: 4
QP_CBM_band: 5
KS_gap : 4.425
QP_gap : 5.683
Delta_QP_KS: 1.258
data: !Tabular |
Band E0 <VxcDFT> SigX SigC(E0) Z E-E0 E-Eprev E Occ(E)
3 -3.969 -13.891 -18.012 3.285 0.810 -0.676 -0.676 -4.645 2.000
4 -3.969 -13.891 -18.012 3.285 0.810 -0.676 -0.676 -4.645 2.000
5 0.456 -11.185 -6.711 -3.786 0.846 0.582 0.582 1.038 0.000
...
=== Kohn-Sham gaps and band edges from IBZ mesh ===
Indirect band gap semiconductor
Fundamental gap: 0.913 (eV)
VBM: -0.456 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 0.456 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
Direct gap: 4.425 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
=== QP gaps and band edges taking into account Sigma_nk corrections for 2 k-points ===
Indirect band gap semiconductor
Fundamental gap: 1.660 (eV)
VBM: -0.622 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 1.038 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
Direct gap: 5.683 (eV) at k: [ 5.0000E-01, 5.0000E-01, 0.0000E+00]
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 7.8700000000E+00 7.8700000000E+00 7.8700000000E+00 Bohr
amu 1.20110000E+01 2.80855000E+01
autoparal1 1
autoparal2 0
autoparal3 0
densfor_pred1 6
densfor_pred2 2
densfor_pred3 2
ecut 1.20000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 6.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 8.00000000E+00 Hartree
etotal1 -1.0404111245E+01
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 1
getwfk1 0
getwfk2 0
getwfk3 2
- gwr_np_kgts1 0 0 0 0
- gwr_np_kgts2 0 0 0 0
- gwr_np_kgts3 2 2 2 1
- gwr_ucsc_batch1 -1 -1
- gwr_ucsc_batch2 -1 -1
- gwr_ucsc_batch3 2 2
gwr_ntau1 12
gwr_ntau2 12
gwr_ntau3 6
gwr_sigma_algo1 1
gwr_sigma_algo2 1
gwr_sigma_algo3 2
istwfk 1 0 1 0 0 0 1 0
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-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
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.22597215E+01
P mkmem 1
natom 2
nband1 15
nband2 5
nband3 30
ndtset 3
ngfft 18 18 18
nkpt 8
nblock_lobpcg1 15
nblock_lobpcg2 1
nblock_lobpcg3 1
- np_spkpt1 8
- np_spkpt2 1
- np_spkpt3 1
nsym 24
ntypat 2
occ1 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
occ2 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 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
ortalg1 -2
ortalg2 2
ortalg3 2
paral_kgb1 1
paral_kgb2 0
paral_kgb3 0
prtsuscep1 0
prtsuscep2 0
prtsuscep3 1
prtvol1 0
prtvol2 0
prtvol3 1
rmm_diis1 1
rmm_diis2 0
rmm_diis3 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 216
strten1 -1.0154161726E-05 -1.0154161726E-05 -1.0154161726E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolvrs1 1.00000000E-08
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
typat 1 2
wfoptalg1 114
wfoptalg2 0
wfoptalg3 0
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0411561579E+00 1.0411561579E+00 1.0411561579E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9675000000E+00 1.9675000000E+00 1.9675000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000 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] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [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= 25.1 wall= 59.6
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 200.2 wall= 475.3
- [ALL OK] MEMORY CONSUMPTION REPORT FOR C CODE:
- There were 140 allocations and 140 deallocations in C code
- [ALL OK] MEMORY CONSUMPTION REPORT FOR FORTRAN CODE:
- There were 242841 allocations and 242841 deallocations in Fortran
- Remaining memory at the end of the calculation is 0
Reference in New Issue View Git Blame Copy Permalink