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.Version 10.1.2.2 of ABINIT, released Apr 2024.
.(MPI version, prepared for a aarch64_darwin22.6.0_gnu12.2 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 : Tue 14 May 2024.
- ( at 16h49 )
- input file -> /Users/giantomassi/git_repos/abinit/_build/tests/Test_suite/gwpt_t01-t02-t03-t04/t03.abi
- output file -> t03.abo
- root for input files -> t03i
- root for output files -> t03o
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 = -2 lmnmax = 5
lnmax = 5 mgfft = 32 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 = 70 mffmem = 1 mkmem = 8
mpw = 1304 nfft = 32768 nkpt = 8
================================================================================
P This job should need less than 18.927 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 11.145 Mbytes ; DEN or POT disk file : 0.252 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 --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.59994000E+01 2.43050000E+01
ecut 3.50000000E+01 Hartree
- fftalg 312
iscf -2
istwfk 2 0 3 0 0 0 7 0
ixc 11
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
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.27305763E+01
P mkmem 8
natom 2
nband 70
nbdbuf 7
ngfft 32 32 32
nkpt 8
nstep 150
nsym 48
ntypat 2
rprim 0.0000000000E+00 4.0182361526E+00 4.0182361526E+00
4.0182361526E+00 0.0000000000E+00 4.0182361526E+00
4.0182361526E+00 4.0182361526E+00 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
tolwfr 1.00000000E-14
typat 2 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1263589907E+00 2.1263589907E+00 2.1263589907E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0182361526E+00 4.0182361526E+00 4.0182361526E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 8.00000 12.00000
================================================================================
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: 8, mband: 70, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1304, }
cutoff_energies: {ecut: 35.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename: getden from: MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_DEN.nc
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 4.0182362 4.0182362 G(1)= -0.1244327 0.1244327 0.1244327
R(2)= 4.0182362 0.0000000 4.0182362 G(2)= 0.1244327 -0.1244327 0.1244327
R(3)= 4.0182362 4.0182362 0.0000000 G(3)= 0.1244327 0.1244327 -0.1244327
Unit cell volume ucvol= 1.2975866E+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= 32 32 32
ecut(hartree)= 35.000 => boxcut(ratio)= 2.11446
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /Users/giantomassi/git_repos/abinit/tests/Pspdir/O.psp8
- pspatm: opening atomic psp file /Users/giantomassi/git_repos/abinit/tests/Pspdir/O.psp8
- O ONCVPSP r_core= 1.36 1.46 1.26
- 8.00000 6.00000 151103 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 1
extension_switch 1
pspatm : epsatm= 6.19401560
--- l ekb(1:nproj) -->
0 5.257212 0.704241
1 -5.135443 -1.451781
2 -4.371486
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /Users/giantomassi/git_repos/abinit/tests/Pspdir/Mg-sp-gw.psp8
- pspatm: opening atomic psp file /Users/giantomassi/git_repos/abinit/tests/Pspdir/Mg-sp-gw.psp8
- Mg ONCVPSP r_core= 1.16 1.56
- 12.00000 10.00000 150902 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= 9.22508734
--- l ekb(1:nproj) -->
0 2.568049 -0.805950
1 -6.605901 -2.664074
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t03o_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
3.83E-15 6.65E-16 9.14E-16 8.32E-15 8.43E-16 6.55E-16 3.55E-15 3.70E-15
8.06E-16 9.24E-15 4.18E-15 9.90E-16 3.59E-15 6.64E-15 7.43E-15 1.17E-15
1.51E-15 9.48E-16 4.03E-15 5.46E-16 5.60E-15 2.28E-15 2.09E-15 3.00E-15
4.69E-15 1.20E-15 1.14E-15 1.86E-15 1.47E-16 4.93E-16 3.60E-15 3.72E-15
5.04E-15 1.65E-15 1.24E-15 1.18E-15 4.71E-15 1.05E-15 2.11E-15 8.16E-15
2.37E-15 5.85E-15 8.45E-16 4.30E-15 5.78E-15 8.35E-16 4.27E-15 3.96E-15
6.74E-15 7.15E-15 9.88E-15 1.02E-15 1.55E-15 1.74E-15 1.72E-15 3.77E-15
9.34E-16 2.06E-15 1.71E-15 6.56E-16 9.82E-16 3.30E-15 1.92E-15 2.96E-15
6.52E-15 2.46E-15 1.91E-15 4.22E-14 2.84E-05 3.54E-05
-2.5001E+00 -1.2774E+00 -1.2774E+00 -1.2774E+00 -4.6171E-01 1.6500E-01
1.6500E-01 1.6500E-01 3.2959E-01 7.4474E-01 7.4474E-01 7.4474E-01
8.8070E-01 9.5340E-01 9.5340E-01 1.0390E+00 1.0390E+00 1.0390E+00
1.5474E+00 1.5474E+00 1.5474E+00 1.5641E+00 1.9972E+00 1.9972E+00
1.9972E+00 2.1889E+00 2.1889E+00 2.2228E+00 2.2228E+00 2.2228E+00
2.3448E+00 2.5524E+00 2.5524E+00 2.7810E+00 2.7810E+00 2.7810E+00
2.8313E+00 2.8313E+00 2.8313E+00 3.0561E+00 3.0561E+00 3.0561E+00
3.1125E+00 3.1125E+00 3.1125E+00 3.1682E+00 3.1682E+00 3.1682E+00
3.1769E+00 3.2660E+00 3.2660E+00 3.2660E+00 3.3011E+00 3.3011E+00
3.3059E+00 3.3059E+00 3.3059E+00 3.3562E+00 3.3651E+00 3.6314E+00
3.6314E+00 3.6314E+00 4.1658E+00 4.1658E+00 4.1658E+00 4.2321E+00
4.2321E+00 4.3777E+00 4.9234E+00 4.9234E+00
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.0182362, 4.0182362, ]
- [ 4.0182362, 0.0000000, 4.0182362, ]
- [ 4.0182362, 4.0182362, 0.0000000, ]
lattice_lengths: [ 5.68264, 5.68264, 5.68264, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2975866E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.893E-15, diffor: 0.000E+00, }
etotal : -7.60561380E+01
entropy : 0.00000000E+00
fermie : 1.64996200E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
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 8.36806442
2 2.00000 6.28070878
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.415E-16; max= 98.930E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.12635899068829 2.12635899068829 2.12635899068829
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t03o_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 70, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.50009 -1.27738 -1.27738 -1.27738 -0.46171 0.16500 0.16500 0.16500
0.32959 0.74474 0.74474 0.74474 0.88070 0.95340 0.95340 1.03896
1.03896 1.03896 1.54738 1.54738 1.54738 1.56413 1.99722 1.99722
1.99722 2.18890 2.18890 2.22281 2.22281 2.22281 2.34482 2.55243
2.55243 2.78098 2.78098 2.78098 2.83131 2.83131 2.83131 3.05606
3.05606 3.05606 3.11251 3.11251 3.11251 3.16818 3.16818 3.16818
3.17689 3.26603 3.26603 3.26603 3.30108 3.30108 3.30594 3.30594
3.30594 3.35619 3.36515 3.63142 3.63142 3.63142 4.16575 4.16575
4.16575 4.23211 4.23211 4.37771 4.92344 4.92345
prteigrs : prtvol=0 or 1, do not print more k-points.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.59994000E+01 2.43050000E+01
ecut 3.50000000E+01 Hartree
- fftalg 312
iscf -2
istwfk 2 0 3 0 0 0 7 0
ixc 11
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
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.27305763E+01
P mkmem 8
natom 2
nband 70
nbdbuf 7
ngfft 32 32 32
nkpt 8
nstep 150
nsym 48
ntypat 2
rprim 0.0000000000E+00 4.0182361526E+00 4.0182361526E+00
4.0182361526E+00 0.0000000000E+00 4.0182361526E+00
4.0182361526E+00 4.0182361526E+00 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
tolwfr 1.00000000E-14
typat 2 1
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1263589907E+00 2.1263589907E+00 2.1263589907E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0182361526E+00 4.0182361526E+00 4.0182361526E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 8.00000 12.00000
================================================================================
- 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] 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
-
- [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= 8.7 wall= 8.7
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Calculation completed.
.Delivered 1 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7.9 wall= 7.9
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