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gs.abo
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.Version 10.3.4.6 of ABINIT, released Nov 2024.
.(MPI version, prepared for a aarch64_darwin23.5.0_gnu14.2 computer)
.Copyright (C) 1998-2024 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 : Thu 20 Feb 2025.
- ( at 17h58 )
- input file -> gs.abi
- output file -> gs.abo
- root for input files -> gsi
- root for output files -> gso
Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 5
lnmax = 5 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 1
mpw = 896 nfft = 27000 nkpt = 4
================================================================================
P This job should need less than 9.827 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.275 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
- iomode 3
acell 7.6750000000E+00 7.6750000000E+00 7.6750000000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ecut 3.00000000E+01 Hartree
- fftalg 312
istwfk 2 0 0 0
ixc 11
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.62811336E+01
P mkmem 1
natom 2
nband 5
ngfft 30 30 30
nkpt 4
nstep 100
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000
prteig 0
prtpot 1
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
tolvrs 1.00000000E-18
typat 1 2
wtk 0.03704 0.29630 0.22222 0.44444
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0307175380E+00 2.0307175380E+00 2.0307175380E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8375000000E+00 3.8375000000E+00 3.8375000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 4, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 896, }
cutoff_energies: {ecut: 30.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8375000 3.8375000 G(1)= -0.1302932 0.1302932 0.1302932
R(2)= 3.8375000 0.0000000 3.8375000 G(2)= 0.1302932 -0.1302932 0.1302932
R(3)= 3.8375000 3.8375000 0.0000000 G(3)= 0.1302932 0.1302932 -0.1302932
Unit cell volume ucvol= 1.1302517E+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= 30 30 30
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24447
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 37.782398 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is Li.psp8
- pspatm: opening atomic psp file Li.psp8
- Li ONCVPSP-3.2.3.1 r_core= 1.40824 1.10935
- 3.00000 3.00000 170503 znucl, zion, pspdat
8 11 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 2.74345787
--- l ekb(1:nproj) -->
0 -4.951544 -1.544797
1 -2.250662 -0.474685
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is F.psp8
- pspatm: opening atomic psp file F.psp8
- F ONCVPSP-3.2.3.1 r_core= 1.30942 1.45782 1.60379
- 9.00000 7.00000 170504 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 2.50000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 4.87626060
--- l ekb(1:nproj) -->
0 6.519403 1.070094
1 -3.955629 -1.291931
2 -2.441503
pspatm: atomic psp has been read and splines computed
7.61971847E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 887.889 887.810
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -31.891211870402 -3.189E+01 4.164E-01 5.112E+01
ETOT 2 -31.977552607055 -8.634E-02 1.218E-05 1.475E+01
ETOT 3 -31.981902988502 -4.350E-03 2.281E-05 3.599E+00
ETOT 4 -31.982904343144 -1.001E-03 2.258E-06 8.243E-02
ETOT 5 -31.982925592292 -2.125E-05 3.386E-08 1.768E-03
ETOT 6 -31.982926066410 -4.741E-07 1.593E-09 4.529E-05
ETOT 7 -31.982926075751 -9.341E-09 1.544E-11 2.744E-07
ETOT 8 -31.982926075827 -7.522E-11 1.884E-13 1.355E-09
ETOT 9 -31.982926075827 -2.274E-13 3.571E-16 1.063E-11
ETOT 10 -31.982926075827 -3.872E-13 4.985E-18 1.724E-14
ETOT 11 -31.982926075827 5.329E-14 4.419E-20 6.195E-16
ETOT 12 -31.982926075827 4.832E-13 5.207E-22 2.245E-17
ETOT 13 -31.982926075827 -3.979E-13 1.637E-23 9.783E-20
At SCF step 13 vres2 = 9.78E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.39746697E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.39746697E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.39746697E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8375000, 3.8375000, ]
- [ 3.8375000, 0.0000000, 3.8375000, ]
- [ 3.8375000, 3.8375000, 0.0000000, ]
lattice_lengths: [ 5.42704, 5.42704, 5.42704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1302517E+02
convergence: {deltae: -3.979E-13, res2: 9.783E-20, residm: 1.637E-23, diffor: null, }
etotal : -3.19829261E+01
entropy : 0.00000000E+00
fermie : -4.06486899E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.39746697E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.39746697E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.39746697E-04, ]
pressure_GPa: -1.5880E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, F]
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 2.31044713
2 2.00000 7.08570743
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.864E-25; max= 16.373E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
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 2.03071753796412 2.03071753796412 2.03071753796412
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= 7.675000000000 7.675000000000 7.675000000000 bohr
= 4.061435075928 4.061435075928 4.061435075928 angstroms
Fermi (or HOMO) energy (hartree) = -0.04065 Average Vxc (hartree)= -0.35963
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.54506 -0.77056 -0.04065 -0.04065 -0.04065
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 : 2.14654826186335E+01
hartree : 8.43648716779834E+00
xc : -7.29515407455752E+00
Ewald energy : -2.03055883688725E+01
psp_core : 6.74161216316491E-01
local_psp : -2.77249480969631E+01
non_local_psp : -7.23336653818223E+00
total_energy : -3.19829260758270E+01
total_energy_eV : -8.70299678415333E+02
band_energy : -5.08524535163318E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.39746697E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.39746697E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.39746697E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5880E+01 GPa]
- sigma(1 1)= 1.58798934E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.58798934E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.58798934E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 3
acell 7.6750000000E+00 7.6750000000E+00 7.6750000000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ecut 3.00000000E+01 Hartree
etotal -3.1982926076E+01
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 312
istwfk 2 0 0 0
ixc 11
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.62811336E+01
P mkmem 1
natom 2
nband 5
ngfft 30 30 30
nkpt 4
nstep 100
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000
prteig 0
prtpot 1
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
strten 5.3974669704E-04 5.3974669704E-04 5.3974669704E-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
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
tolvrs 1.00000000E-18
typat 1 2
wtk 0.03704 0.29630 0.22222 0.44444
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0307175380E+00 2.0307175380E+00 2.0307175380E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8375000000E+00 3.8375000000E+00 3.8375000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
- 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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [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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