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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_t73/t73.abi
- output file -> t73.abo
- root for input files -> t73i
- root for output files -> t73o
DATASET 1 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 2 lmnmax = 6
lnmax = 6 mgfft = 100 mpssoang = 2 mqgrid = 4808
natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 2
mpw = 466 nfft = 10000 nkpt = 2
================================================================================
P This job should need less than 3.924 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.087 Mbytes ; DEN or POT disk file : 0.078 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 7.7066811151E+00 7.7066811151E+00 7.7066811151E+00 Bohr
amu 1.96966540E+02
diemac 1.00000000E+02
diemix 3.00000000E-01
ecut 3.00000000E+00 Hartree
- fftalg 512
iprcel 75
iscf 2
jdtset 1
kpt -2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
kptrlatt 2 2 0 -2 2 0 0 0 1
kptrlen 1.54133622E+01
P mkmem 2
natom 8
nband 6
ndtset 1
ngfft 10 10 100
nkpt 2
nstep 7
nsym 8
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
occopt 4
prtwf 0
rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup 99
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
toldfe 1.00000000E-11 Hartree
tolsym 1.00000000E-08
tsmear 5.00000000E-03 Hartree
typat 1 1 1 1 1 1 1 1
wtk 0.50000 0.50000
xangst 0.0000000000E+00 0.0000000000E+00 4.0781999897E-06
2.0391000000E+00 0.0000000000E+00 2.0391040782E+00
0.0000000000E+00 0.0000000000E+00 4.0782000000E+00
2.0391000000E+00 0.0000000000E+00 6.1173000000E+00
0.0000000000E+00 0.0000000000E+00 8.1564000000E+00
2.0391000000E+00 0.0000000000E+00 1.0195500000E+01
0.0000000000E+00 0.0000000000E+00 1.2234600000E+01
2.0391000000E+00 0.0000000000E+00 1.4273700000E+01
xcart 0.0000000000E+00 0.0000000000E+00 7.7066810957E-06
3.8533405576E+00 0.0000000000E+00 3.8533482642E+00
0.0000000000E+00 0.0000000000E+00 7.7066811151E+00
3.8533405576E+00 0.0000000000E+00 1.1560021673E+01
0.0000000000E+00 0.0000000000E+00 1.5413362230E+01
3.8533405576E+00 0.0000000000E+00 1.9266702788E+01
0.0000000000E+00 0.0000000000E+00 2.3120043345E+01
3.8533405576E+00 0.0000000000E+00 2.6973383903E+01
xred 0.0000000000E+00 0.0000000000E+00 1.2499999968E-07
5.0000000000E-01 5.0000000000E-01 6.2500125000E-02
0.0000000000E+00 0.0000000000E+00 1.2500000000E-01
5.0000000000E-01 5.0000000000E-01 1.8750000000E-01
0.0000000000E+00 0.0000000000E+00 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 3.1250000000E-01
0.0000000000E+00 0.0000000000E+00 3.7500000000E-01
5.0000000000E-01 5.0000000000E-01 4.3750000000E-01
znucl 79.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 8, nkpt: 2, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 466, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 2, 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)= 3.8533406 -3.8533406 0.0000000 G(1)= 0.1297575 -0.1297575 0.0000000
R(2)= 3.8533406 3.8533406 0.0000000 G(2)= 0.1297575 0.1297575 0.0000000
R(3)= 0.0000000 0.0000000 61.6534489 G(3)= 0.0000000 0.0000000 0.0162197
Unit cell volume ucvol= 1.8308896E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 100
ecut(hartree)= 3.000 => boxcut(ratio)= 2.08026
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/79au.1.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/79au.1.hgh
- Hartwigsen-Goedecker-Hutter psp for Au, from PRB58, 3641 (1998)
- 79.00000 1.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6500000
cc1 = -1.9637120; cc2 = -1.6981230; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.9193080; h11s= 1.5395990; h22s= -0.4687790; h33s= -0.7920390
rrp = 1.1403510; h11p= 0.4712290; h22p= -0.4975380; h33p= -0.2097580
k11p= 0.0393490; k22p= 0.1329700; k33p= -0.1534270
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -27.87322470
--- l ekb(1:nproj) -->
0 -3.250798 -0.293559 4.312162
1 -8.257718 -2.028032 7.058275
pspatm: atomic psp has been read and splines computed
-1.78388638E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 455.000 454.867
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 2, nstep: 7, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-11, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -3.4190036053183 -3.419E+00 9.531E-03 8.123E+03
ETOT 2 -3.8284369889930 -4.094E-01 1.196E-05 3.787E+03
ETOT 3 -4.0889987711355 -2.606E-01 1.061E-04 1.292E+03
ETOT 4 -4.1769000517232 -8.790E-02 4.501E-05 5.445E+02
ETOT 5 -4.2210277544601 -4.413E-02 2.507E-05 2.286E+02
ETOT 6 -4.2321435456625 -1.112E-02 1.404E-05 2.309E+02
ETOT 7 -4.2169359671034 1.521E-02 1.244E-05 4.831E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.89377931E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.89377931E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.55600875E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 7 was not enough SCF cycles to converge;
maximum energy difference= 1.521E-02 exceeds toldfe= 1.000E-11
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.8533406, -3.8533406, 0.0000000, ]
- [ 3.8533406, 3.8533406, 0.0000000, ]
- [ 0.0000000, 0.0000000, 61.6534489, ]
lattice_lengths: [ 5.44945, 5.44945, 61.65345, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.8308896E+03
convergence: {deltae: 1.521E-02, res2: 4.831E+02, residm: 1.244E-05, diffor: null, }
etotal : -4.21693597E+00
entropy : 0.00000000E+00
fermie : -1.22130771E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.89377931E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.89377931E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.55600875E-04, ]
pressure_GPa: -2.8777E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 1.2500E-07, Au]
- [ 5.0000E-01, 5.0000E-01, 6.2500E-02, Au]
- [ 0.0000E+00, 0.0000E+00, 1.2500E-01, Au]
- [ 5.0000E-01, 5.0000E-01, 1.8750E-01, Au]
- [ 0.0000E+00, 0.0000E+00, 2.5000E-01, Au]
- [ 5.0000E-01, 5.0000E-01, 3.1250E-01, Au]
- [ 0.0000E+00, 0.0000E+00, 3.7500E-01, Au]
- [ 5.0000E-01, 5.0000E-01, 4.3750E-01, Au]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 4.93788031E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.03212801E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -3.27439384E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.81843106E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.98821510E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.10770782E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.19806336E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -5.83063642E-02, ]
force_length_stats: {min: 3.27439384E-04, max: 5.83063642E-02, mean: 1.76536093E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.16699514
2 2.00000 0.17162483
3 2.00000 0.23026999
4 2.00000 0.18245929
5 2.00000 0.19038333
6 2.00000 0.20412015
7 2.00000 0.23997102
8 2.00000 0.17716867
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 60.863E-07; max= 12.435E-06
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000125000
0.500000000000 0.500000000000 0.062500125000
0.000000000000 0.000000000000 0.125000000000
0.500000000000 0.500000000000 0.187500000000
0.000000000000 0.000000000000 0.250000000000
0.500000000000 0.500000000000 0.312500000000
0.000000000000 0.000000000000 0.375000000000
0.500000000000 0.500000000000 0.437500000000
rms dE/dt= 9.8559E-01; max dE/dt= 3.5906E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -3.048589962380
2 0.000000000000 0.000000000000 -0.640558962424
3 0.000000000000 0.000000000000 0.015971320598
4 0.000000000000 0.000000000000 -0.116328993089
5 0.000000000000 0.000000000000 -0.311757111316
6 0.000000000000 0.000000000000 -0.257470800989
7 0.000000000000 0.000000000000 0.734430936403
8 0.000000000000 0.000000000000 3.590571999303
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000407819999
2 2.03910000000000 0.00000000000000 2.03910407819999
3 0.00000000000000 0.00000000000000 4.07820000000000
4 2.03910000000000 0.00000000000000 6.11730000000000
5 0.00000000000000 0.00000000000000 8.15640000000000
6 2.03910000000000 0.00000000000000 10.19550000000000
7 0.00000000000000 0.00000000000000 12.23460000000000
8 2.03910000000000 0.00000000000000 14.27370000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.04937880311514
2 -0.00000000000000 -0.00000000000000 0.01032128010392
3 -0.00000000000000 -0.00000000000000 -0.00032743938398
4 -0.00000000000000 -0.00000000000000 0.00181843105802
5 -0.00000000000000 -0.00000000000000 0.00498821509520
6 -0.00000000000000 -0.00000000000000 0.00410770781983
7 -0.00000000000000 -0.00000000000000 -0.01198063362336
8 -0.00000000000000 -0.00000000000000 -0.05830636418478
frms,max,avg= 1.5985843E-02 5.8306364E-02 0.000E+00 0.000E+00 6.839E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.53915993414321
2 -0.00000000000000 -0.00000000000000 0.53074151772831
3 -0.00000000000000 -0.00000000000000 -0.01683760869469
4 -0.00000000000000 -0.00000000000000 0.09350747677639
5 -0.00000000000000 -0.00000000000000 0.25650431184203
6 -0.00000000000000 -0.00000000000000 0.21122681108669
7 -0.00000000000000 -0.00000000000000 -0.61606889926346
8 -0.00000000000000 -0.00000000000000 -2.99823354361847
frms,max,avg= 8.2202502E-01 2.9982335E+00 0.000E+00 0.000E+00 3.517E-03 e/A
length scales= 7.706681115134 7.706681115134 7.706681115134 bohr
= 4.078200000000 4.078200000000 4.078200000000 angstroms
prteigrs : about to open file t73o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.01221 Average Vxc (hartree)= -0.14070
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.50000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
-0.26466 -0.25852 -0.22785 -0.18143 -0.11823 -0.04131
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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 : 1.29339211689229E+00
hartree : 1.78649022427676E+01
xc : -1.51567138965983E+00
Ewald energy : 1.52924007084602E+01
psp_core : -9.74327657551669E-01
local_psp : -3.51606367236224E+01
non_local_psp : -1.01754756673533E+00
internal : -4.21748826944916E+00
'-kT*entropy' : 5.52302345764439E-04
total_energy : -4.21693596710339E+00
total_energy_eV : -1.14748663313891E+02
band_energy : -1.12431355088730E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.89377931E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.89377931E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.55600875E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.8777E+01 GPa]
- sigma(1 1)= 2.91084988E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.91084988E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.81147437E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.7066811151E+00 7.7066811151E+00 7.7066811151E+00 Bohr
amu 1.96966540E+02
diemac 1.00000000E+02
diemix 3.00000000E-01
ecut 3.00000000E+00 Hartree
etotal1 -4.2169359671E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 4.9378803115E-02
-0.0000000000E+00 -0.0000000000E+00 1.0321280104E-02
-0.0000000000E+00 -0.0000000000E+00 -3.2743938398E-04
-0.0000000000E+00 -0.0000000000E+00 1.8184310580E-03
-0.0000000000E+00 -0.0000000000E+00 4.9882150952E-03
-0.0000000000E+00 -0.0000000000E+00 4.1077078198E-03
-0.0000000000E+00 -0.0000000000E+00 -1.1980633623E-02
-0.0000000000E+00 -0.0000000000E+00 -5.8306364185E-02
- fftalg 512
iprcel 75
iscf 2
jdtset 1
kpt -2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
kptrlatt 2 2 0 -2 2 0 0 0 1
kptrlen 1.54133622E+01
P mkmem 2
natom 8
nband 6
ndtset 1
ngfft 10 10 100
nkpt 2
nstep 7
nsym 8
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.042178 1.947771 0.005206 0.004845 0.000000 0.000000
occopt 4
prtwf 0
rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup 99
strten1 9.8937793098E-04 9.8937793098E-04 9.5560087491E-04
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
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
toldfe 1.00000000E-11 Hartree
tolsym 1.00000000E-08
tsmear 5.00000000E-03 Hartree
typat 1 1 1 1 1 1 1 1
wtk 0.50000 0.50000
xangst 0.0000000000E+00 0.0000000000E+00 4.0781999897E-06
2.0391000000E+00 0.0000000000E+00 2.0391040782E+00
0.0000000000E+00 0.0000000000E+00 4.0782000000E+00
2.0391000000E+00 0.0000000000E+00 6.1173000000E+00
0.0000000000E+00 0.0000000000E+00 8.1564000000E+00
2.0391000000E+00 0.0000000000E+00 1.0195500000E+01
0.0000000000E+00 0.0000000000E+00 1.2234600000E+01
2.0391000000E+00 0.0000000000E+00 1.4273700000E+01
xcart 0.0000000000E+00 0.0000000000E+00 7.7066810957E-06
3.8533405576E+00 0.0000000000E+00 3.8533482642E+00
0.0000000000E+00 0.0000000000E+00 7.7066811151E+00
3.8533405576E+00 0.0000000000E+00 1.1560021673E+01
0.0000000000E+00 0.0000000000E+00 1.5413362230E+01
3.8533405576E+00 0.0000000000E+00 1.9266702788E+01
0.0000000000E+00 0.0000000000E+00 2.3120043345E+01
3.8533405576E+00 0.0000000000E+00 2.6973383903E+01
xred 0.0000000000E+00 0.0000000000E+00 1.2499999968E-07
5.0000000000E-01 5.0000000000E-01 6.2500125000E-02
0.0000000000E+00 0.0000000000E+00 1.2500000000E-01
5.0000000000E-01 5.0000000000E-01 1.8750000000E-01
0.0000000000E+00 0.0000000000E+00 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 3.1250000000E-01
0.0000000000E+00 0.0000000000E+00 3.7500000000E-01
5.0000000000E-01 5.0000000000E-01 4.3750000000E-01
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] 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
-
- [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= 6.3 wall= 6.3
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