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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 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t04/t04.abi
- output file -> t04.abo
- root for input files -> t04i
- root for output files -> t04o
Symmetries : space group P-3 m 1 (#164); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 4
mpw = 251 nfft = 5184 nkpt = 4
================================================================================
P This job should need less than 2.891 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.063 Mbytes ; DEN or POT disk file : 0.042 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 5.4117660000E+00 5.4117660000E+00 1.7674756000E+01 Bohr
amu 2.69815390E+01
ecut 5.00000000E+00 Hartree
- fftalg 512
iatsph0 1 2
istwfk 1 0 1 0
ixc 7
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
kptrlatt 4 0 0 0 4 0 0 0 1
kptrlen 2.16470640E+01
P mkmem 4
natom 2
natsph 2
natsph_extra 12
nband 4
ngfft 12 12 36
nkpt 4
nsym 12
ntypat 1
occ 2.000000 2.000000 2.000000 0.000000
2.000000 2.000000 2.000000 0.000000
2.000000 2.000000 2.000000 0.000000
2.000000 2.000000 2.000000 0.000000
occopt 7
prtdos 3
prt1dm 1
ratsph_extra 1.00000000E+00 Bohr
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
spgroup 164
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
tolvrs 1.00000000E-08
tsmear 1.00000000E-04 Hartree
typat 1 1
wtk 0.06250 0.37500 0.18750 0.37500
xangst 7.1588856794E-17 1.2399553722E-16 1.1691347553E+00
3.4542428550E-16 1.6534060161E+00 -1.1691347553E+00
xcart 1.3528333351E-16 2.3431760705E-16 2.2093445000E+00
6.5275729924E-16 3.1244845569E+00 -2.2093445000E+00
xred 2.1594552051E-33 1.5143626591E-33 1.2500000000E-01
3.3333333333E-01 6.6666666667E-01 -1.2500000000E-01
xredsph_extra0 0.00000000E+00 0.00000000E+00 1.25000000E-01
0.00000000E+00 0.00000000E+00 2.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 3.00000000E-01
0.00000000E+00 0.00000000E+00 3.25000000E-01
0.00000000E+00 0.00000000E+00 3.50000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
0.00000000E+00 0.00000000E+00 4.25000000E-01
0.00000000E+00 0.00000000E+00 4.50000000E-01
0.00000000E+00 0.00000000E+00 4.75000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
znucl 13.00000
================================================================================
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: 2, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 251, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-04, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.4117660 0.0000000 0.0000000 G(1)= 0.1847826 0.1066843 0.0000000
R(2)= -2.7058830 4.6867268 0.0000000 G(2)= 0.0000000 0.2133685 0.0000000
R(3)= 0.0000000 0.0000000 17.6747560 G(3)= 0.0000000 0.0000000 0.0565779
Unit cell volume ucvol= 4.4829312E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 36
ecut(hartree)= 5.000 => boxcut(ratio)= 2.02348
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
1.63566886E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 235.063 234.957
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -4.1461832706579 -4.146E+00 1.140E-03 1.509E+01
ETOT 2 -4.1510953685571 -4.912E-03 4.859E-07 4.613E+00
ETOT 3 -4.1516782933827 -5.829E-04 5.518E-06 1.867E+00
ETOT 4 -4.1520076628356 -3.294E-04 1.518E-06 7.771E-01
ETOT 5 -4.1521474127047 -1.397E-04 2.155E-06 2.851E-02
ETOT 6 -4.1521824673829 -3.505E-05 4.939E-07 4.084E-03
ETOT 7 -4.1521977234973 -1.526E-05 1.272E-07 2.253E-06
ETOT 8 -4.1521970247041 6.988E-07 6.695E-10 6.668E-05
ETOT 9 -4.1521953971604 1.628E-06 1.488E-09 2.332E-04
ETOT 10 -4.1521977447396 -2.348E-06 7.471E-10 1.743E-08
ETOT 11 -4.1521977447849 -4.535E-11 8.019E-14 1.372E-08
ETOT 12 -4.1521977449237 -1.388E-10 1.765E-14 6.735E-10
At SCF step 12 vres2 = 6.73E-10 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.45447179E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.45447179E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.83281527E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.4117660, 0.0000000, 0.0000000, ]
- [ -2.7058830, 4.6867268, 0.0000000, ]
- [ 0.0000000, 0.0000000, 17.6747560, ]
lattice_lengths: [ 5.41177, 5.41177, 17.67476, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4829312E+02
convergence: {deltae: -1.388E-10, res2: 6.735E-10, residm: 1.765E-14, diffor: null, }
etotal : -4.15219774E+00
entropy : 0.00000000E+00
fermie : 5.42330957E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.45447179E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.45447179E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.83281527E-04, ]
pressure_GPa: -4.9782E+00
xred :
- [ 2.1595E-33, 1.5144E-33, 1.2500E-01, Al]
- [ 3.3333E-01, 6.6667E-01, -1.2500E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 2.44864816E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.44864816E-02, ]
force_length_stats: {min: 2.44864816E-02, max: 2.44864816E-02, mean: 2.44864816E-02, }
...
io1dm : about to open file t04o_1DM
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86684024
2 2.00000 0.86684024
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.799E-16; max= 17.648E-15
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.125000000000
0.333333333333 0.666666666667 -0.125000000000
rms dE/dt= 2.4987E-01; max dE/dt= 4.3279E-01; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.432792588259
2 0.000000000000 0.000000000000 0.432792588259
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 1.16913475532367
2 0.00000000000000 1.65340601609828 -1.16913475532367
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.02448648163853
2 -0.00000000000000 -0.00000000000000 -0.02448648163853
frms,max,avg= 1.4137277E-02 2.4486482E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 1.25914540617152
2 -0.00000000000000 -0.00000000000000 -1.25914540617152
frms,max,avg= 7.2696794E-01 1.2591454E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.411766000000 5.411766000000 17.674756000000 bohr
= 2.863783225422 2.863783225422 9.353078042589 angstroms
prteigrs : about to open file t04o_EIG
Fermi (or HOMO) energy (hartree) = 0.05423 Average Vxc (hartree)= -0.23608
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 4, wtk= 0.06250, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31843 -0.19225 -0.03735 0.13650
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 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 : 1.55461881378946E+00
hartree : 2.83240118366628E+00
xc : -1.51249197166535E+00
Ewald energy : -1.27349378893261E+00
psp_core : 3.64865926528109E-02
local_psp : -6.68519886362059E+00
non_local_psp : 8.95507750372592E-01
internal : -4.15217028373741E+00
'-kT*entropy' : -2.74611863093527E-05
total_energy : -4.15219774492372E+00
total_energy_eV : -1.12987046699746E+02
band_energy : -5.40873074457480E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.45447179E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.45447179E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.83281527E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.9782E+00 GPa]
- sigma(1 1)= 1.01634052E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.01634052E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.39232778E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.4117660000E+00 5.4117660000E+00 1.7674756000E+01 Bohr
amu 2.69815390E+01
ecut 5.00000000E+00 Hartree
etotal -4.1521977449E+00
fcart -0.0000000000E+00 -0.0000000000E+00 2.4486481639E-02
-0.0000000000E+00 -0.0000000000E+00 -2.4486481639E-02
- fftalg 512
iatsph0 1 2
istwfk 1 0 1 0
ixc 7
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
kptrlatt 4 0 0 0 4 0 0 0 1
kptrlen 2.16470640E+01
P mkmem 4
natom 2
natsph 2
natsph_extra 12
nband 4
ngfft 12 12 36
nkpt 4
nsym 12
ntypat 1
occ 2.000000 2.000000 2.000000 0.000000
2.000000 2.000000 2.000000 0.000000
2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.873846 0.126154
occopt 7
prtdos 3
prt1dm 1
ratsph_extra 1.00000000E+00 Bohr
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
spgroup 164
strten 3.4544717914E-04 3.4544717914E-04 -1.8328152667E-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 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 0.3333333 -0.3333333 0.0000000
tolvrs 1.00000000E-08
tsmear 1.00000000E-04 Hartree
typat 1 1
wtk 0.06250 0.37500 0.18750 0.37500
xangst 7.1588856794E-17 1.2399553722E-16 1.1691347553E+00
3.4542428550E-16 1.6534060161E+00 -1.1691347553E+00
xcart 1.3528333351E-16 2.3431760705E-16 2.2093445000E+00
6.5275729924E-16 3.1244845569E+00 -2.2093445000E+00
xred 2.1594552051E-33 1.5143626591E-33 1.2500000000E-01
3.3333333333E-01 6.6666666667E-01 -1.2500000000E-01
xredsph_extra0 0.00000000E+00 0.00000000E+00 1.25000000E-01
0.00000000E+00 0.00000000E+00 2.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 3.00000000E-01
0.00000000E+00 0.00000000E+00 3.25000000E-01
0.00000000E+00 0.00000000E+00 3.50000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
0.00000000E+00 0.00000000E+00 4.25000000E-01
0.00000000E+00 0.00000000E+00 4.50000000E-01
0.00000000E+00 0.00000000E+00 4.75000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
znucl 13.00000
================================================================================
- 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] 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
-
- [2] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [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= 1.5 wall= 1.6
================================================================================
Calculation completed.
.Delivered 12 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.5 wall= 1.6
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