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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 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t95/t95.abi
- output file -> t95.abo
- root for input files -> t95i
- root for output files -> t95o
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 = 17 lmnmax = 6
lnmax = 6 mgfft = 64 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 2
- mband = 20 mffmem = 1 mkmem = 1
mpw = 5041 nfft = 262144 nkpt = 1
================================================================================
P This job should need less than 93.179 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.540 Mbytes ; DEN or POT disk file : 2.002 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 1.5000000000E+01 1.5000000000E+01 1.5000000000E+01 Bohr
amu 6.35460000E+01
diemac 4.00000000E+00
diemix 1.00000000E-01
ecut 4.00000000E+01 Hartree
- fftalg 512
iscf 17
istwfk 2
ixc -645642
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.06066017E+01
P mkmem 1
natom 1
nband 20
ngfft 64 64 64
nkpt 1
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 7
optstress 0
prtkden 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
toldfe 1.00000000E-10 Hartree
tsmear 1.00000000E-04 Hartree
typat 1
usekden 1
xangst 3.9688290644E+00 3.9688290644E+00 3.9688290644E+00
xcart 7.5000000000E+00 7.5000000000E+00 7.5000000000E+00
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 29.00000
================================================================================
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: 1, nkpt: 1, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 5041, }
cutoff_energies: {ecut: 40.0, pawecutdg: -1.0, }
electrons: {nelect: 1.90000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-04, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 7.5000000 7.5000000 G(1)= -0.0666667 0.0666667 0.0666667
R(2)= 7.5000000 0.0000000 7.5000000 G(2)= 0.0666667 -0.0666667 0.0666667
R(3)= 7.5000000 7.5000000 0.0000000 G(3)= 0.0666667 0.0666667 -0.0666667
Unit cell volume ucvol= 8.4375000E+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= 64 64 64
ecut(hartree)= 40.000 => boxcut(ratio)= 2.11938
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/29_Cu_m.upf
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/29_Cu_m.upf
- Cu Generated using ONCVPSP code by D. R. Hamann
- 29.00000 19.00000 231026 znucl, zion, pspdat
12 -645642 2 -1 1516 pspcod,pspxc,lmax,lloc,mmax
nproj 2 2 2
pspatm : epsatm= 40.39593883
--- l ekb(1:nproj) -->
0 -4.070520 -0.229312
1 -6.296031 -2.029072
2 -8.676463 -2.799938
pspatm: atomic psp has been read and splines computed
7.67522838E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 10081.000 10081.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -183.73835917109 -1.837E+02 1.531E-01 1.872E+02
ETOT 2 -184.73600323527 -9.976E-01 5.903E-04 7.610E+00
ETOT 3 -184.72610797307 9.895E-03 2.439E-03 5.608E+00
ETOT 4 -184.72045136764 5.657E-03 1.200E-04 1.968E-01
ETOT 5 -184.72111319129 -6.618E-04 2.217E-05 2.074E-01
ETOT 6 -184.72096918941 1.440E-04 2.242E-06 2.127E-01
ETOT 7 -184.71899489255 1.974E-03 2.149E-05 4.457E-01
ETOT 8 -184.71859523724 3.997E-04 3.473E-07 4.982E-01
ETOT 9 -184.71559954549 2.996E-03 2.573E-06 8.121E-01
ETOT 10 -184.71301146774 2.588E-03 1.707E-06 1.065E+00
ETOT 11 -184.71607448907 -3.063E-03 1.988E-06 8.062E-01
ETOT 12 -184.71694583735 -8.713E-04 3.209E-05 7.910E-01
ETOT 13 -184.72261311101 -5.667E-03 1.817E-04 8.142E-04
ETOT 14 -184.72276654340 -1.534E-04 8.061E-07 9.544E-04
ETOT 15 -184.72287875637 -1.122E-04 7.129E-07 5.004E-04
ETOT 16 -184.72304348411 -1.647E-04 8.082E-06 1.787E-04
ETOT 17 -184.72306473699 -2.125E-05 8.372E-08 3.195E-05
ETOT 18 -184.72306867585 -3.939E-06 6.146E-09 2.114E-05
ETOT 19 -184.72307520448 -6.529E-06 9.766E-08 6.323E-05
ETOT 20 -184.72307566971 -4.652E-07 2.073E-08 1.158E-06
ETOT 21 -184.72307570468 -3.497E-08 9.885E-10 6.416E-07
ETOT 22 -184.72307570766 -2.988E-09 2.270E-09 9.770E-07
ETOT 23 -184.72307572983 -2.217E-08 2.660E-09 9.304E-07
ETOT 24 -184.72307563810 9.174E-08 6.449E-10 4.978E-08
ETOT 25 -184.72307563992 -1.825E-09 2.372E-10 1.334E-08
ETOT 26 -184.72307563633 3.592E-09 2.058E-10 1.053E-08
ETOT 27 -184.72307563230 4.032E-09 2.275E-10 6.841E-09
ETOT 28 -184.72307563119 1.106E-09 1.008E-10 5.553E-09
ETOT 29 -184.72307562242 8.774E-09 2.078E-11 2.054E-09
ETOT 30 -184.72307562448 -2.059E-09 9.629E-11 1.727E-09
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 2.5624E+01 at reduced coord. 0.4844 0.5000 0.5313
) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
Integrated= 7.8608E+01
--------------------------------------------------------------------------------
scprqt: WARNING -
nstep= 30 was not enough SCF cycles to converge;
maximum energy difference= 2.059E-09 exceeds toldfe= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 7.5000000, 7.5000000, ]
- [ 7.5000000, 0.0000000, 7.5000000, ]
- [ 7.5000000, 7.5000000, 0.0000000, ]
lattice_lengths: [ 10.60660, 10.60660, 10.60660, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.4375000E+02
convergence: {deltae: -2.059E-09, res2: 1.727E-09, residm: 9.629E-11, diffor: null, }
etotal : -1.84723076E+02
entropy : 0.00000000E+00
fermie : -1.63717145E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Cu]
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 17.34181456
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.663E-13; max= 96.289E-12
reduced coordinates (array xred) for 1 atoms
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
cartesian coordinates (angstrom) at end:
1 3.96882906442500 3.96882906442500 3.96882906442500
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= 15.000000000000 15.000000000000 15.000000000000 bohr
= 7.937658128850 7.937658128850 7.937658128850 angstroms
prteigrs : about to open file t95o_EIG
Fermi (or HOMO) energy (hartree) = -0.16372 Average Vxc (hartree)= -0.16017
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-4.19092 -2.67803 -2.67803 -2.67801 -0.18357 -0.18351 -0.18351 -0.18311
-0.18311 -0.16372 0.09143 0.09165 0.09165 0.09657 0.19605 0.19622
0.19622 0.21499 0.28112 0.28112
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.86080895955903E+01
hartree : 1.03134814669963E+02
xc : -2.62792758214364E+01
Ewald energy : -5.51711736251694E+01
psp_core : 9.09656696606944E-01
local_psp : -2.18627082411489E+02
non_local_psp : -6.72980399783489E+01
internal : -1.84723010874284E+02
'-kT*entropy' : -5.64189583547796E-05
total_energy : -1.84723067293242E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.64473377196928E+01
Ewald energy : -5.51711736251694E+01
psp_core : 9.09656696606944E-01
xc_dc : -1.04014164557264E+02
internal : -1.84723019205519E+02
'-kT*entropy' : -5.64189583547796E-05
total_energy_dc : -1.84723075624478E+02
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.5000000000E+01 1.5000000000E+01 1.5000000000E+01 Bohr
amu 6.35460000E+01
diemac 4.00000000E+00
diemix 1.00000000E-01
ecut 4.00000000E+01 Hartree
etotal -1.8472307562E+02
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
iscf 17
istwfk 2
ixc -645642
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.06066017E+01
P mkmem 1
natom 1
nband 20
ngfft 64 64 64
nkpt 1
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 7
optstress 0
prtkden 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 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 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
toldfe 1.00000000E-10 Hartree
tsmear 1.00000000E-04 Hartree
typat 1
usekden 1
xangst 3.9688290644E+00 3.9688290644E+00 3.9688290644E+00
xcart 7.5000000000E+00 7.5000000000E+00 7.5000000000E+00
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 29.00000
================================================================================
- 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
-
- Proc. 0 individual time (sec): cpu= 40.3 wall= 40.4
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+Overall time at end (sec) : cpu= 40.3 wall= 40.4
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