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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 19h15 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t19/t19.abi
- output file -> t19.abo
- root for input files -> t19i
- root for output files -> t19o
Symmetries : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 2
- mband = 16 mffmem = 1 mkmem = 1
mpw = 249 nfft = 10800 nkpt = 1
================================================================================
P This job should need less than 4.369 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.063 Mbytes ; DEN or POT disk file : 0.084 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 6.8737601012E+00 6.8737601012E+00 2.2206443012E+01 Bohr
amu 1.14820000E+02 1.40067400E+01
chkdilatmx 0
chkparal 0
chkprim 0
chksymbreak 0
chksymtnons 0
diemac 1.20000000E+01
ecut 5.00000000E+00 Hartree
expert_user 3
- fftalg 512
istwfk 2
ixc -208012
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 6.87375191E+00
P mkmem 1
natom 8
nband 16
ngfft 15 15 48
nkpt 1
nstep 1
nsym 8
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
optforces 0
optstress 0
prtkden 1
rprim 1.0000000000E+00 -6.8780443909E-07 -1.5175935869E-37
-5.0000059566E-01 8.6602505988E-01 -1.5175935869E-37
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
symrel 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
-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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 -0.2500000
-0.0010000 -0.0010000 0.2500000 -0.0010000 -0.0010000 -0.2500000
-0.0010000 -0.0010000 0.0000000 -0.0010000 -0.0010000 0.5000000
tolvrs 1.00000000E-10
typat 1 1 1 1 2 2 2 2
usekden 1
xangst -9.3175503692E-04 2.0985107110E+00 -2.1501528211E-03
-9.3175503692E-04 2.0985107110E+00 5.8734216101E+00
1.8178294634E+00 1.0484484320E+00 2.9356357286E+00
1.8178294634E+00 1.0484484320E+00 8.8112074915E+00
-8.8801198203E-04 2.0984854560E+00 2.2231162791E+00
-8.8801198203E-04 2.0984854560E+00 8.0986880420E+00
1.8177857203E+00 1.0484736871E+00 5.1609021606E+00
1.8177857203E+00 1.0484736871E+00 1.1036473923E+01
xcart -1.7607618427E-03 3.9656105308E+00 -4.0631999757E-03
-1.7607618427E-03 3.9656105308E+00 1.1099158306E+01
3.4351998421E+00 1.9812804009E+00 5.5475475530E+00
3.4351998421E+00 1.9812804009E+00 1.6650769059E+01
-1.6780994488E-03 3.9655628056E+00 4.2010809291E+00
-1.6780994488E-03 3.9655628056E+00 1.5304302435E+01
3.4351171797E+00 1.9813281261E+00 9.7526916821E+00
3.4351171797E+00 1.9813281261E+00 2.0855913188E+01
xred 3.3282949320E-01 6.6617050680E-01 -1.8297392219E-04
3.3282949320E-01 6.6617050680E-01 4.9981702608E-01
6.6617050680E-01 3.3282949320E-01 2.4981702608E-01
6.6617050680E-01 3.3282949320E-01 7.4981702608E-01
3.3283751039E-01 6.6616248961E-01 1.8918297392E-01
3.3283751039E-01 6.6616248961E-01 6.8918297392E-01
6.6616248961E-01 3.3283751039E-01 4.3918297392E-01
6.6616248961E-01 3.3283751039E-01 9.3918297392E-01
znucl 49.00000 7.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 8, nkpt: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 249, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 3.20000000E+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, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.8737601 -0.0000047 0.0000000 G(1)= 0.1454808 0.0839935 0.0000000
R(2)= -3.4368841 5.9528485 0.0000000 G(2)= 0.0000001 0.1679869 0.0000000
R(3)= 0.0000000 0.0000000 22.2064430 G(3)= 0.0000000 0.0000000 0.0450320
Unit cell volume ucvol= 9.0865292E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000079E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 48
ecut(hartree)= 5.000 => boxcut(ratio)= 2.03028
--- 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/49in.3.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/49in.3.hgh
- Hartwigsen-Goedecker-Hutter psp for In, from PRB58, 3641 (1998)
- 49.00000 3.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6100000
cc1 = 2.8657770; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.7706020; h11s= 1.2561940; h22s= -0.3972550; h33s= -0.2783290
rrp = 0.8581320; h11p= 0.4944590; h22p= -0.3807890; h33p= 0.0000000
k11p= 0.0663670; k22p= -0.0055630; k33p= 0.0000000
rrd = 1.0886910; h11d= 0.1292080; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0044480; k22d= 0.0000000; k33d= 0.0000000
- 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= 17.25867767
--- l ekb(1:nproj) -->
0 -0.872822 -0.248925 2.063593
1 -1.350798 1.725815
2 3.321137
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/7n.5.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/7n.5.hgh
- Hartwigsen-Goedecker-Hutter psp for N, from PRB58, 3641 (1998)
- 7.00000 5.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2891790
cc1 = -12.2348200; cc2 = 1.7664070; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.2566050; h11s= 13.5522430; h22s= 0.0000000; h33s= 0.0000000
rrp = 0.2701340; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0031310; k22p= 0.0000000; k33p= 0.0000000
- 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= -0.01437983
--- l ekb(1:nproj) -->
0 0.811730
pspatm: atomic psp has been read and splines computed
2.20727012E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 497.000 497.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -32.256955427018 -3.226E+01 3.788E-03 3.309E+01
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 4.4890E-01 at reduced coord. 0.6667 0.3333 0.9375
) Minimum= 4.7924E-04 at reduced coord. 0.0000 0.0000 0.0625
Integrated= 2.1061E+01
--------------------------------------------------------------------------------
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
potential residual= 3.309E+01 exceeds tolvrs= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.8737601, -0.0000047, -0.0000000, ]
- [ -3.4368841, 5.9528485, -0.0000000, ]
- [ 0.0000000, 0.0000000, 22.2064430, ]
lattice_lengths: [ 6.87376, 6.87376, 22.20644, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 9.0865292E+02
convergence: {deltae: -3.226E+01, res2: 3.309E+01, residm: 3.788E-03, diffor: 0.000E+00, }
etotal : -3.22569554E+01
entropy : 0.00000000E+00
fermie : -5.28991922E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 3.3283E-01, 6.6617E-01, -1.8297E-04, In]
- [ 3.3283E-01, 6.6617E-01, 4.9982E-01, In]
- [ 6.6617E-01, 3.3283E-01, 2.4982E-01, In]
- [ 6.6617E-01, 3.3283E-01, 7.4982E-01, In]
- [ 3.3284E-01, 6.6616E-01, 1.8918E-01, N]
- [ 3.3284E-01, 6.6616E-01, 6.8918E-01, N]
- [ 6.6616E-01, 3.3284E-01, 4.3918E-01, N]
- [ 6.6616E-01, 3.3284E-01, 9.3918E-01, N]
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 0.63116635
2 2.00000 0.63116635
3 2.00000 0.63116635
4 2.00000 0.63116635
5 2.00000 4.50738260
6 2.00000 4.50738260
7 2.00000 4.50738260
8 2.00000 4.50738260
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.329E-04; max= 37.877E-04
reduced coordinates (array xred) for 8 atoms
0.332829493200 0.666170506800 -0.000182973922
0.332829493200 0.666170506800 0.499817026078
0.666170506800 0.332829493200 0.249817026078
0.666170506800 0.332829493200 0.749817026078
0.332837510390 0.666162489610 0.189182973917
0.332837510390 0.666162489610 0.689182973917
0.666162489610 0.332837510390 0.439182973917
0.666162489610 0.332837510390 0.939182973917
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
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 0.000000000000
6 0.000000000000 0.000000000000 0.000000000000
7 0.000000000000 0.000000000000 0.000000000000
8 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00093175503692 2.09851071102083 -0.00215015282108
2 -0.00093175503692 2.09851071102083 5.87342161008046
3 1.81782946337149 1.04844843198649 2.93563572862969
4 1.81782946337149 1.04844843198649 8.81120749153123
5 -0.00088801198203 2.09848545595632 2.22311627913367
6 -0.00088801198203 2.09848545595632 8.09868804203520
7 1.81778572031661 1.04847368705100 5.16090216058443
8 1.81778572031661 1.04847368705100 11.03647392348597
length scales= 6.873760101200 6.873760101200 22.206443012000 bohr
= 3.637437182870 3.637437182870 11.751143525803 angstroms
prteigrs : about to open file t19o_EIG
Fermi (or HOMO) energy (hartree) = -0.05290 Average Vxc (hartree)= -0.30948
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.74048 -0.72076 -0.71968 -0.69443 -0.36361 -0.28642 -0.28632 -0.16513
-0.16420 -0.15554 -0.14769 -0.14665 -0.14188 -0.13038 -0.11765 -0.05290
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.10609351106928E+01
hartree : 8.97650442897175E+00
xc : -1.61176520026089E+00
Ewald energy : -3.71023045764033E+01
psp_core : 2.42916747152958E+00
local_psp : -3.38804820776404E+01
non_local_psp : 7.87098941609246E+00
total_energy : -3.22569554270180E+01
total_energy_eV : -8.77756396279498E+02
band_energy : -1.00674181855226E+01
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.8737601012E+00 6.8737601012E+00 2.2206443012E+01 Bohr
amu 1.14820000E+02 1.40067400E+01
chkdilatmx 0
chkparal 0
chkprim 0
chksymbreak 0
chksymtnons 0
diemac 1.20000000E+01
ecut 5.00000000E+00 Hartree
etotal -3.2256955427E+01
expert_user 3
fcart 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
- fftalg 512
istwfk 2
ixc -208012
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 6.87375191E+00
P mkmem 1
natom 8
nband 16
ngfft 15 15 48
nkpt 1
nstep 1
nsym 8
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
optforces 0
optstress 0
prtkden 1
rprim 1.0000000000E+00 -6.8780443909E-07 -1.5175935869E-37
-5.0000059566E-01 8.6602505988E-01 -1.5175935869E-37
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
strten 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
symrel 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
-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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 -0.2500000
-0.0010000 -0.0010000 0.2500000 -0.0010000 -0.0010000 -0.2500000
-0.0010000 -0.0010000 0.0000000 -0.0010000 -0.0010000 0.5000000
tolvrs 1.00000000E-10
typat 1 1 1 1 2 2 2 2
usekden 1
xangst -9.3175503692E-04 2.0985107110E+00 -2.1501528211E-03
-9.3175503692E-04 2.0985107110E+00 5.8734216101E+00
1.8178294634E+00 1.0484484320E+00 2.9356357286E+00
1.8178294634E+00 1.0484484320E+00 8.8112074915E+00
-8.8801198203E-04 2.0984854560E+00 2.2231162791E+00
-8.8801198203E-04 2.0984854560E+00 8.0986880420E+00
1.8177857203E+00 1.0484736871E+00 5.1609021606E+00
1.8177857203E+00 1.0484736871E+00 1.1036473923E+01
xcart -1.7607618427E-03 3.9656105308E+00 -4.0631999757E-03
-1.7607618427E-03 3.9656105308E+00 1.1099158306E+01
3.4351998421E+00 1.9812804009E+00 5.5475475530E+00
3.4351998421E+00 1.9812804009E+00 1.6650769059E+01
-1.6780994488E-03 3.9655628056E+00 4.2010809291E+00
-1.6780994488E-03 3.9655628056E+00 1.5304302435E+01
3.4351171797E+00 1.9813281261E+00 9.7526916821E+00
3.4351171797E+00 1.9813281261E+00 2.0855913188E+01
xred 3.3282949320E-01 6.6617050680E-01 -1.8297392219E-04
3.3282949320E-01 6.6617050680E-01 4.9981702608E-01
6.6617050680E-01 3.3282949320E-01 2.4981702608E-01
6.6617050680E-01 3.3282949320E-01 7.4981702608E-01
3.3283751039E-01 6.6616248961E-01 1.8918297392E-01
3.3283751039E-01 6.6616248961E-01 6.8918297392E-01
6.6616248961E-01 3.3283751039E-01 4.3918297392E-01
6.6616248961E-01 3.3283751039E-01 9.3918297392E-01
znucl 49.00000 7.00000
================================================================================
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [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
-
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