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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t72/t72.abi
- output file -> t72.abo
- root for input files -> t72i
- root for output files -> t72o
DATASET 1 : space group Fm -3 m (#225); 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 = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 7 mffmem = 1 mkmem = 3
mpw = 70 nfft = 1728 nkpt = 3
For the susceptibility and dielectric matrices, or tddft :
mgfft = 8 nbnd_in_blk= 4 nfft = 512 npw = 15
================================================================================
P This job should need less than 1.866 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 3
mpw = 70 nfft = 1728 nkpt = 3
================================================================================
P This job should need less than 1.649 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 3 : space group Fm -3 m (#225); 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 = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 3
mpw = 70 nfft = 1728 nkpt = 3
================================================================================
P This job should need less than 1.860 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 3
mpw = 70 nfft = 1728 nkpt = 3
================================================================================
P This job should need less than 1.860 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.7100000000E+00 7.7100000000E+00 7.7100000000E+00 Bohr
amu 1.96966540E+02
bdgw4 1 10
ecut 5.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 1.00000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 5.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 5.00000000E+00 Hartree
ecutwfn4 5.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 0
getden4 0
getscr1 0
getscr2 0
getscr3 0
getscr4 3
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
gwcomp 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 3
inclvkb1 2
inclvkb2 2
inclvkb3 0
inclvkb4 2
iprcel1 45
iprcel2 0
iprcel3 0
iprcel4 0
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
istwfk 1 1 1
jdtset 1 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.09035866E+01
P mkmem 3
natom 1
nband1 7
nband2 10
nband3 10
nband4 10
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 12 12 12
nkpt 3
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 1
npweps1 0
npweps2 0
npweps3 9
npweps4 0
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 59
npwwfn1 0
npwwfn2 0
npwwfn3 59
npwwfn4 59
nstep1 10
nstep2 10
nstep3 30
nstep4 30
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 225
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
tolvrs1 1.00000000E-05
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-05
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tsmear 5.00000000E-03 Hartree
typat 1
wtk 0.12500 0.50000 0.37500
znucl 79.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 3, mband: 7, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 1.10000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8550000 3.8550000 G(1)= -0.1297017 0.1297017 0.1297017
R(2)= 3.8550000 0.0000000 3.8550000 G(2)= 0.1297017 -0.1297017 0.1297017
R(3)= 3.8550000 3.8550000 0.0000000 G(3)= 0.1297017 0.1297017 -0.1297017
Unit cell volume ucvol= 1.1457850E+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= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.18671
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/79au.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/79au.pspnc
- Troullier-Martins psp for element Au Thu Oct 27 17:58:22 EDT 1994
- 79.00000 11.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.710 12.096 0 2.0761953 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.329 4.015 1 3.0973349 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 13.861 18.519 1 1.9261744 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.84225747565994 1.72828030557005 9.43000986633162 rchrg,fchrg,qchrg
pspatm : epsatm= 90.81237674
--- l ekb(1:nproj) -->
1 0.637337
2 -5.866564
pspatm: atomic psp has been read and splines computed
9.98936144E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 66.375 66.256
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -35.225886114570 -3.523E+01 2.498E-01 6.316E+01
ETOT 2 -35.356743429677 -1.309E-01 4.924E-04 1.190E+01
ETOT 3 -35.377232499535 -2.049E-02 7.310E-05 1.547E+00
ETOT 4 -35.380259444567 -3.027E-03 1.152E-05 3.816E-04
ETOT 5 -35.380261423617 -1.979E-06 3.086E-08 6.426E-06
At SCF step 5 vres2 = 6.43E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.03524599E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.03524599E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.03524599E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8550000, 3.8550000, ]
- [ 3.8550000, 0.0000000, 3.8550000, ]
- [ 3.8550000, 3.8550000, 0.0000000, ]
lattice_lengths: [ 5.45179, 5.45179, 5.45179, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1457850E+02
convergence: {deltae: -1.979E-06, res2: 6.426E-06, residm: 3.086E-08, diffor: null, }
etotal : -3.53802614E+01
entropy : 0.00000000E+00
fermie : 3.34676245E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.03524599E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.03524599E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.03524599E-02, ]
pressure_GPa: -8.9300E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Au]
cartesian_forces: # hartree/bohr
- [ -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 6.36965733
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 95.800E-10; max= 30.858E-09
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.710000000000 7.710000000000 7.710000000000 bohr
= 4.079956278229 4.079956278229 4.079956278229 angstroms
prteigrs : about to open file t72o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.03347 Average Vxc (hartree)= -0.54301
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 7, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.57427 -0.12544 -0.12544 -0.12544 0.02803 0.02803 0.48199
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 1.87588 1.87588 0.00000
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 : 1.41469383021987E+01
hartree : 1.06646351660412E+00
xc : -1.23432192019898E+01
Ewald energy : -3.59771926697647E+01
psp_core : 8.71835571388065E+00
local_psp : -2.17528135034933E+00
non_local_psp : -8.81413709308148E+00
internal : -3.53780727825019E+01
'-kT*entropy' : -2.18864111459440E-03
total_energy : -3.53802614236165E+01
total_energy_eV : -9.62745874665179E+02
band_energy : -1.81219497453687E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.03524599E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.03524599E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.03524599E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9300E+02 GPa]
- sigma(1 1)= 8.93000049E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.93000049E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.93000049E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 3, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 1.10000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8550000 3.8550000 G(1)= -0.1297017 0.1297017 0.1297017
R(2)= 3.8550000 0.0000000 3.8550000 G(2)= 0.1297017 -0.1297017 0.1297017
R(3)= 3.8550000 3.8550000 0.0000000 G(3)= 0.1297017 0.1297017 -0.1297017
Unit cell volume ucvol= 1.1457850E+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= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 2.18671
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t72o_DS1_WFK
================================================================================
prteigrs : about to open file t72o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
2.99E-09 2.44E-09 2.46E-09 2.46E-09 8.51E-10 8.53E-10 2.21E-09 5.78E-06
1.22E-05 1.42E-04
-5.7429E-01 -1.2549E-01 -1.2549E-01 -1.2549E-01 2.7982E-02 2.7982E-02
4.8203E-01 5.0026E-01 5.0026E-01 5.0027E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8550000, 3.8550000, ]
- [ 3.8550000, 0.0000000, 3.8550000, ]
- [ 3.8550000, 3.8550000, 0.0000000, ]
lattice_lengths: [ 5.45179, 5.45179, 5.45179, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1457850E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 5.777E-06, diffor: 0.000E+00, }
etotal : -3.53802614E+01
entropy : 0.00000000E+00
fermie : 3.34676245E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Au]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 6.36965733
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.533E-08; max= 57.768E-07
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
length scales= 7.710000000000 7.710000000000 7.710000000000 bohr
= 4.079956278229 4.079956278229 4.079956278229 angstroms
prteigrs : about to open file t72o_DS2_EIG
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.57429 -0.12549 -0.12549 -0.12549 0.02798 0.02798 0.48203 0.50026
0.50026 0.50027
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 3, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 1.10000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
meta: {optdriver: 3, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8550000 3.8550000 G(1)= -0.1297017 0.1297017 0.1297017
R(2)= 3.8550000 0.0000000 3.8550000 G(2)= 0.1297017 -0.1297017 0.1297017
R(3)= 3.8550000 3.8550000 0.0000000 G(3)= 0.1297017 0.1297017 -0.1297017
Unit cell volume ucvol= 1.1457850E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 8x 8x 8
total number of points = 512
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 6
- Remaining bands to be divided among processors nbcw = 4
- Number of bands treated by each node ~4
Number of electrons calculated from density = 11.0000; Expected = 11.0000
average of density, n = 0.096004
r_s = 1.3548
omega_plasma = 29.8882 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 2.988824E+01
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 -17.971 -1.482 3.629 0.766 3.629 0.765 3.630 0.767
-0.000 0.000 -0.001 0.000 -0.000 0.000 -0.001 0.001 -0.000
chi0(G,G') at the 2 th omega 0.0000 29.8882 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000
2 -0.000 -5.101 1.279 0.349 -0.528 0.349 -0.528 0.349 -0.528
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 14.6629
dielectric constant without local fields = 14.6674
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 178.01 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.068 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
-0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
1 2 3 4 5 6 7 8 9
0.068 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
Upper and lower wings at the 2 th omega 0.0000 29.8882 [eV]
1 2 3 4 5 6 7 8 9
0.597 -0.003 0.003 0.010 -0.010 -0.010 0.010 0.003 -0.003
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.597 -0.003 0.003 0.010 -0.010 -0.010 0.010 0.003 -0.003
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -32.000 -7.931 -17.189 -8.010 -5.622 -8.204 -5.815 -7.816 -5.429
-0.000 0.000 -0.000 0.000 -0.000 -0.001 0.000 -0.000 0.000
2 -7.931 -14.467 -3.392 0.221 -2.186 0.155 -2.264 0.287 -2.108
-0.000 0.000 -0.000 -0.001 0.000 -0.001 -0.000 0.000 0.000
chi0(G,G') at the 2 th omega 0.0000 29.8882 [eV]
1 2 3 4 5 6 7 8 9
1 -2.985 -0.858 0.917 -0.462 -0.844 -0.480 -0.858 -0.443 -0.830
-0.046 -0.009 -0.046 -0.027 -0.002 -0.012 0.003 -0.042 -0.007
2 -0.858 -5.799 0.584 0.037 -0.512 0.031 -0.516 0.044 -0.508
0.009 0.003 -0.009 -0.010 0.003 0.002 0.011 -0.023 -0.006
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 248.04 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -31.362 -5.592 -8.123 -8.124 -5.593 -8.123 -5.592 -5.593 -8.124
-0.000 0.001 -0.001 -0.000 0.000 -0.001 0.001 0.000 -0.000
2 -5.592 -19.245 0.708 1.340 -1.021 1.341 -1.022 5.851 -4.214
-0.001 -0.000 -0.000 -0.000 -0.877 -0.000 0.878 0.000 -0.000
chi0(G,G') at the 2 th omega 0.0000 29.8882 [eV]
1 2 3 4 5 6 7 8 9
1 -3.411 -0.883 -0.245 -0.245 -0.883 -0.245 -0.883 -0.883 -0.245
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 -0.883 -5.757 0.398 0.031 -0.489 0.031 -0.499 0.163 -0.560
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 223.36 [%]
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 3, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 70, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 1.10000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getscr/=0, take file _SCR from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8550000 3.8550000 G(1)= -0.1297017 0.1297017 0.1297017
R(2)= 3.8550000 0.0000000 3.8550000 G(2)= 0.1297017 -0.1297017 0.1297017
R(3)= 3.8550000 3.8550000 0.0000000 G(3)= 0.1297017 0.1297017 -0.1297017
Unit cell volume ucvol= 1.1457850E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 3
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
Together with 48 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 9x 9x 9
total number of points = 729
Number of electrons calculated from density = 11.0000; Expected = 11.0000
average of density, n = 0.096004
r_s = 1.3548
omega_plasma = 29.8882 [eV]
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 59
number of plane-waves for SigmaC and W 9
number of plane-waves for wavefunctions 59
number of bands 10
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 3
number of q-points in IBZ 3
number of symmetry operations 48
number of k-points in BZ 8
number of q-points in BZ 8
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 9
dimension of the eps^-1 matrix used 9
number of plane-waves for wavefunctions 59
number of bands 10
number of q-points in IBZ 3
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 12.355
QP_gap : 11.117
Delta_QP_KS: -1.238
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -15.627 -13.623 -20.393 7.114 1.004 0.004 -13.278 0.345 -15.282
2 -3.415 -15.646 -15.970 3.950 0.813 -0.229 -12.696 2.950 -0.465
3 -3.415 -15.646 -15.970 3.950 0.813 -0.229 -12.696 2.950 -0.465
4 -3.415 -15.646 -15.970 3.950 0.813 -0.229 -12.696 2.950 -0.465
5 0.761 -16.012 -15.124 2.772 0.826 -0.210 -12.987 3.025 3.786
6 0.761 -16.012 -15.124 2.772 0.826 -0.210 -12.987 3.025 3.786
7 13.117 -12.088 -5.404 -4.545 0.835 -0.198 -10.302 1.787 14.903
8 13.613 -14.323 -8.296 -4.861 0.799 -0.252 -13.392 0.931 14.544
9 13.613 -14.323 -8.296 -4.861 0.799 -0.252 -13.392 0.931 14.544
10 13.613 -14.324 -8.296 -4.861 0.799 -0.252 -13.392 0.932 14.545
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.7100000000E+00 7.7100000000E+00 7.7100000000E+00 Bohr
amu 1.96966540E+02
bdgw4 1 10
ecut 5.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 1.00000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 0.00000000E+00 Hartree
ecutsigx4 5.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 0.00000000E+00 Hartree
ecutwfn3 5.00000000E+00 Hartree
ecutwfn4 5.00000000E+00 Hartree
etotal1 -3.5380261424E+01
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 0
getden4 0
getscr1 0
getscr2 0
getscr3 0
getscr4 3
getwfk1 0
getwfk2 1
getwfk3 2
getwfk4 2
gwcomp 1
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 6
gw_icutcoul4 3
inclvkb1 2
inclvkb2 2
inclvkb3 0
inclvkb4 2
iprcel1 45
iprcel2 0
iprcel3 0
iprcel4 0
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
istwfk 1 1 1
jdtset 1 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.09035866E+01
P mkmem 3
natom 1
nband1 7
nband2 10
nband3 10
nband4 10
nbdbuf1 0
nbdbuf2 2
nbdbuf3 0
nbdbuf4 0
ndtset 4
ngfft 12 12 12
nkpt 3
nkptgw1 0
nkptgw2 0
nkptgw3 0
nkptgw4 1
npweps1 0
npweps2 0
npweps3 9
npweps4 0
npwsigx1 0
npwsigx2 0
npwsigx3 0
npwsigx4 59
npwwfn1 0
npwwfn2 0
npwwfn3 59
npwwfn4 59
nstep1 10
nstep2 10
nstep3 30
nstep4 30
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 1.875885 1.875885
0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000
2.000000 2.000000 2.000000 2.000000 0.708038 0.708038
0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
0.000000 0.000000 0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 0
optdriver3 3
optdriver4 4
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 225
strten1 3.0352459854E-02 3.0352459854E-02 3.0352459854E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs1 1.00000000E-05
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-05
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tsmear 5.00000000E-03 Hartree
typat 1
wtk 0.12500 0.50000 0.37500
znucl 79.00000
================================================================================
- 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] Accurate GW self-energies in a plane-wave basis using only a few empty states:
- towards large systems. F. Bruneval, X. Gonze, Phys. Rev. B 78, 085125 (2008).
- Comment: to be cited for non-vanishing gwcomp. Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2008
-
- [2] Preconditioning of self-consistent-field cycles in density functional theory: the extrapolar method
- P.-M. Anglade, X. Gonze, Phys. Rev. B 78, 045126 (2008).
- Comment: to be cited in case the extrapolar conditioner is used, i.e. non-vanishing iprcel.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#anglade2008
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
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