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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 19h02 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/psml_t06/t06.abi
- output file -> t06.abo
- root for input files -> t06i
- root for output files -> t06o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26_Fe_oncv.psml
- psxml2ab: ps_Number_of_Projectors not relativistic 0
- psxml2ab: ps_Number_of_Projectors scalar relativistic 6
- psxml2ab: ps_Projector_L 0
- psxml2ab: ps_Projector_Ekb 0.1270882947E+02
- psxml2ab: ps_Projector_Ekb 0.1593897455E+01
- psxml2ab: ps_Projector_L 1
- psxml2ab: ps_Projector_Ekb 0.1746655216E+01
- psxml2ab: ps_Projector_Ekb -0.4879589473E+00
- psxml2ab: ps_Projector_L 2
- psxml2ab: ps_Projector_Ekb -0.9015777557E+01
- psxml2ab: ps_Projector_Ekb -0.2392461442E+01
- psxml2ab: ps_Number_of_Projectors SOC 0
- psxml2ab: Atomic Label: Fe
- psxml2ab: Atomic Number: 26.00000
- psxml2ab: Valence charge: 16.00000
- psxml2ab: Pseudopotential generator code : ONCVPSP-3.3.0+psml-3.3.0-72 (s
- psxml2ab: Date of pseudopotential generation: 170801
- psxml2ab: Pseudopotential flavor: Hamann's oncvpsp
- psxml2ab: Exchange-correlation functional 1 : Perdew, Burke & Ernzerhof (GGA) ( 101)
- psxml2ab: Exchange-correlation functional 2 : Perdew, Burke & Ernzerhof (GGA) ( 130)
- psxml2ab: Relativistically generated pseudopotential (not necessarily SOC!): scalar
- psxml2ab: Spin-polarized pseudopotential: no
DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 2
- mband = 12 mffmem = 1 mkmem = 14
mpw = 140 nfft = 3375 nkpt = 14
================================================================================
P This job should need less than 2.918 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.361 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 2
- mband = 12 mffmem = 1 mkmem = 14
mpw = 140 nfft = 3375 nkpt = 14
================================================================================
P This job should need less than 4.002 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.720 Mbytes ; DEN or POT disk file : 0.053 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 5.4235140014E+00 5.4235140014E+00 5.4235140014E+00 Bohr
amu 5.58470000E+01
bs_loband1 0
bs_loband2 0 0
ecut 1.00000000E+01 Hartree
- fftalg 512
ixc -101130
jdtset 1 2
kpt 8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
-8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 2.50000000E-01 8.33333333E-02
-2.50000000E-01 2.50000000E-01 8.33333333E-02
-4.16666667E-01 4.16666667E-01 8.33333333E-02
-2.50000000E-01 4.16666667E-01 8.33333333E-02
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 2.50000000E-01
-4.16666667E-01 -4.16666667E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 4.16666667E-01
kptrlatt 6 0 0 0 6 0 0 0 6
kptrlen 2.81814054E+01
P mkmem 14
natom 1
nband1 12
nband2 12
ndtset 2
ngfft 15 15 15
nkpt 14
nspden1 1
nspden2 2
nsppol1 1
nsppol2 2
nstep1 20
nstep2 40
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occopt 4
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 229
spinat1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 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
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe1 1.00000000E-08 Hartree
toldfe2 1.00000000E-05 Hartree
tsmear 1.00000000E-03 Hartree
typat 1
wtk 0.03704 0.11111 0.05556 0.02778 0.11111 0.11111
0.11111 0.11111 0.11111 0.00926 0.02778 0.11111
0.03704 0.02778
znucl 26.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 14, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 140, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-03, }
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)= -2.7117570 2.7117570 2.7117570 G(1)= 0.0000000 0.1843823 0.1843823
R(2)= 2.7117570 -2.7117570 2.7117570 G(2)= 0.1843823 0.0000000 0.1843823
R(3)= 2.7117570 2.7117570 -2.7117570 G(3)= 0.1843823 0.1843823 0.0000000
Unit cell volume ucvol= 7.9764987E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10453
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26_Fe_oncv.psml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26_Fe_oncv.psml
- Fe ONCVPSP-3.3.0+psml-3.3.0-72 (s
- 26.00000 16.00000 170801 znucl, zion, pspdat
9 -101130 2 -1 -1 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.98000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
psp9in : mmax, amesh, rad(mmax) = 600 1.000000E-02 5.990000E+00
pspatm : epsatm= 14.29476779
--- l ekb(1:nproj) -->
0 12.708829 1.593897
1 1.746655 -0.487959
2 -9.015778 -2.392461
pspatm: atomic psp has been read and splines computed
2.28716285E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 120.037 119.993
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -115.41589866273 -1.154E+02 3.641E-02 1.830E+03
ETOT 2 -117.30062461265 -1.885E+00 9.701E-03 1.343E+02
ETOT 3 -117.47535165972 -1.747E-01 1.170E-02 8.259E-01
ETOT 4 -117.47615396944 -8.023E-04 8.283E-05 1.140E-02
ETOT 5 -117.47616487311 -1.090E-05 1.755E-06 5.712E-05
ETOT 6 -117.47616479067 8.244E-08 2.431E-06 1.381E-07
ETOT 7 -117.47616478053 1.014E-08 1.154E-06 1.627E-09
ETOT 8 -117.47616477760 2.937E-09 2.695E-07 2.503E-11
ETOT 9 -117.47616477702 5.734E-10 1.273E-06 3.868E-14
At SCF step 9, etot is converged :
for the second time, diff in etot= 5.734E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20997468E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.20997468E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.20997468E-01 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7117570, 2.7117570, 2.7117570, ]
- [ 2.7117570, -2.7117570, 2.7117570, ]
- [ 2.7117570, 2.7117570, -2.7117570, ]
lattice_lengths: [ 4.69690, 4.69690, 4.69690, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9764987E+01
convergence: {deltae: 5.734E-10, res2: 3.868E-14, residm: 1.273E-06, diffor: null, }
etotal : -1.17476165E+02
entropy : 0.00000000E+00
fermie : 7.62064324E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.20997468E-01, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.20997468E-01, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.20997468E-01, ]
pressure_GPa: -3.5599E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
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 13.06354374
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 82.302E-10; max= 12.727E-07
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
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 0.00000000000000 0.00000000000000 0.00000000000000
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= 5.423514001382 5.423514001382 5.423514001382 bohr
= 2.870000000000 2.870000000000 2.870000000000 angstroms
prteigrs : about to open file t06o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.76206 Average Vxc (hartree)= -0.55090
Eigenvalues (hartree) for nkpt= 14 k points:
kpt# 1, nband= 12, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-4.26399 -2.22153 -2.22153 -2.07933 0.22476 0.58608 0.58608 0.71196
0.74149 0.74149 1.38532 1.42903
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 0.00000 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 : 3.85232469486514E+01
hartree : 1.70783683213022E+01
xc : -1.54518276303937E+01
Ewald energy : -8.58893111400492E+01
psp_core : 2.86737692574925E+00
local_psp : -7.63605147539847E+01
non_local_psp : 1.75650447004953E+00
internal : -1.17476156858675E+02
'-kT*entropy' : -7.91834664651533E-06
total_energy : -1.17476164777022E+02
total_energy_eV : -3.19668901414815E+03
band_energy : -1.67181898847256E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20997468E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.20997468E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.20997468E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.5599E+03 GPa]
- sigma(1 1)= 3.55986782E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.55986782E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.55986782E+03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 14, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 140, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-03, }
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)= -2.7117570 2.7117570 2.7117570 G(1)= 0.0000000 0.1843823 0.1843823
R(2)= 2.7117570 -2.7117570 2.7117570 G(2)= 0.1843823 0.0000000 0.1843823
R(3)= 2.7117570 2.7117570 -2.7117570 G(3)= 0.1843823 0.1843823 0.0000000
Unit cell volume ucvol= 7.9764987E+01 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10453
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 120.037 119.993
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -115.43526970220 -1.15E+02 4.04E-02 3.66E+03 0.611
ETOT 2 -117.31249140760 -1.88E+00 1.75E-02 2.58E+02 1.071
ETOT 3 -117.47957939868 -1.67E-01 1.15E-02 1.18E+00 1.182
ETOT 4 -117.47998977722 -4.10E-04 6.04E-05 2.94E-02 1.167
ETOT 5 -117.48028367214 -2.94E-04 5.19E-06 4.84E-02 1.300
ETOT 6 -117.48053247678 -2.49E-04 9.13E-06 7.61E-02 1.369
ETOT 7 -117.48000488356 5.28E-04 1.06E-06 1.49E-02 1.167
ETOT 8 -117.47998837089 1.65E-05 9.17E-07 4.24E-02 1.167
ETOT 9 -117.47996571084 2.27E-05 8.13E-07 9.46E-02 1.167
ETOT 10 -117.48000517622 -3.95E-05 2.99E-06 1.28E-02 1.167
ETOT 11 -117.48032409091 -3.19E-04 1.47E-06 5.29E-02 1.311
ETOT 12 -117.48055965106 -2.36E-04 1.26E-06 3.45E-02 1.370
ETOT 13 -117.48056832661 -8.68E-06 1.39E-06 1.36E-02 1.370
ETOT 14 -117.48055139292 1.69E-05 9.57E-07 5.20E-02 1.370
ETOT 15 -117.48056193887 -1.05E-05 6.31E-07 2.89E-02 1.370
ETOT 16 -117.48056508323 -3.14E-06 2.21E-07 2.10E-02 1.370
ETOT 17 -117.48056733733 -2.25E-06 6.09E-07 1.53E-02 1.370
At SCF step 17, etot is converged :
for the second time, diff in etot= 2.254E-06 < toldfe= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20712142E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.20712142E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.20712142E-01 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.7117570, 2.7117570, 2.7117570, ]
- [ 2.7117570, -2.7117570, 2.7117570, ]
- [ 2.7117570, 2.7117570, -2.7117570, ]
lattice_lengths: [ 4.69690, 4.69690, 4.69690, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 7.9764987E+01
convergence: {deltae: -2.254E-06, res2: 1.535E-02, residm: 6.087E-07, diffor: null, }
etotal : -1.17480567E+02
entropy : 0.00000000E+00
fermie : 7.65105642E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.20712142E-01, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.20712142E-01, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.20712142E-01, ]
pressure_GPa: -3.5515E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 7.155941 5.935599 13.091540 1.220343
---------------------------------------------------------------------
Sum: 7.155941 5.935599 13.091540 1.220343
Total magnetization (from the atomic spheres): 1.220343
Total magnetization (exact up - dn): 1.370370
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 80.100E-10; max= 60.871E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
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 0.00000000000000 0.00000000000000 0.00000000000000
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= 5.423514001382 5.423514001382 5.423514001382 bohr
= 2.870000000000 2.870000000000 2.870000000000 angstroms
prteigrs : about to open file t06o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.76511 Average Vxc (hartree)= -0.54936
Magnetization (Bohr magneton)= 1.37037037E+00
Total spin up = 8.68518519E+00 Total spin down = 7.31481481E+00
Eigenvalues (hartree) for nkpt= 14 k points, SPIN UP:
kpt# 1, nband= 12, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-4.26278 -2.22757 -2.22757 -2.08665 0.21516 0.57415 0.57415 0.69959
0.71587 0.71587 1.37192 1.41793
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 14 k points, SPIN DOWN:
kpt# 1, nband= 12, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-4.24426 -2.19619 -2.19619 -2.05324 0.23668 0.60642 0.60642 0.73354
0.78065 0.78065 1.40436 1.44435
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.86823988393930E+01
hartree : 1.71855750082087E+01
xc : -1.54917015990387E+01
Ewald energy : -8.58893111400492E+01
psp_core : 2.86737692574925E+00
local_psp : -7.65625167246570E+01
non_local_psp : 1.72761092782391E+00
internal : -1.17480567762570E+02
'-kT*entropy' : 4.25244269285729E-07
total_energy : -1.17480567337326E+02
total_energy_eV : -3.19680881390655E+03
band_energy : -1.66355006217836E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20712142E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.20712142E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.20712142E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.5515E+03 GPa]
- sigma(1 1)= 3.55147324E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.55147324E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.55147324E+03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.4235140014E+00 5.4235140014E+00 5.4235140014E+00 Bohr
amu 5.58470000E+01
bs_loband1 0
bs_loband2 0 0
ecut 1.00000000E+01 Hartree
etotal1 -1.1747616478E+02
etotal2 -1.1748056734E+02
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ixc -101130
jdtset 1 2
kpt 8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
-8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 2.50000000E-01 8.33333333E-02
-2.50000000E-01 2.50000000E-01 8.33333333E-02
-4.16666667E-01 4.16666667E-01 8.33333333E-02
-2.50000000E-01 4.16666667E-01 8.33333333E-02
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 2.50000000E-01
-4.16666667E-01 -4.16666667E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 4.16666667E-01
kptrlatt 6 0 0 0 6 0 0 0 6
kptrlen 2.81814054E+01
P mkmem 14
natom 1
nband1 12
nband2 12
ndtset 2
ngfft 15 15 15
nkpt 14
nspden1 1
nspden2 2
nsppol1 1
nsppol2 2
nstep1 20
nstep2 40
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.124074 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.422483 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.014790 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000690 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.916667 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 4
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 229
spinat1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
strten1 1.2099746829E-01 1.2099746829E-01 1.2099746829E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.2071214204E-01 1.2071214204E-01 1.2071214204E-01
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 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 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
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe1 1.00000000E-08 Hartree
toldfe2 1.00000000E-05 Hartree
tsmear 1.00000000E-03 Hartree
typat 1
wtk 0.03704 0.11111 0.05556 0.02778 0.11111 0.11111
0.11111 0.11111 0.11111 0.00926 0.02778 0.11111
0.03704 0.02778
znucl 26.00000
================================================================================
- 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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