scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v5/Refs/t55.abo

506 lines
26 KiB
Plaintext
Raw Permalink Blame History

.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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t55/t55.abi
- output file -> t55.abo
- root for input files -> t55i
- root for output files -> t55o
DATASET 5 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 10
mpw = 859 nfft = 27000 nkpt = 10
================================================================================
P This job should need less than 9.769 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.788 Mbytes ; DEN or POT disk file : 0.208 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 1.0150000000E+00 1.0150000000E+00 1.0150000000E+00 Bohr
amu 1.21753000E+02
diemac 1.20000000E+01
ecut 1.20000000E+01 Hartree
- fftalg 512
ionmov 2
ixc 11
jdtset 5
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 3.30445447E+01
P mkmem 10
natom 2
nband 6
ndtset 1
ngfft 30 30 30
nkpt 10
nstep 8
nsym 12
ntime 5
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
optforces 1
prtden 0
prtwf 0
rprim 2.6295650613E-01 6.0181342508E+00 6.0181342508E+00
6.0181342508E+00 2.6295650613E-01 6.0181342508E+00
6.0181342508E+00 6.0181342508E+00 2.6295650613E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 166
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
toldff 1.00000000E-06
typat 1 1
wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
xangst 1.5281078590E+00 1.5281078590E+00 1.5281078590E+00
-1.5281078590E+00 -1.5281078590E+00 -1.5281078590E+00
xcart 2.8877053551E+00 2.8877053551E+00 2.8877053551E+00
-2.8877053551E+00 -2.8877053551E+00 -2.8877053551E+00
xred 2.3131781919E-01 2.3131781919E-01 2.3131781919E-01
-2.3131781919E-01 -2.3131781919E-01 -2.3131781919E-01
znucl 51.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 10, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 859, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
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)= 0.2669009 6.1084063 6.1084063 G(1)= -0.0874244 0.0837644 0.0837644
R(2)= 6.1084063 0.2669009 6.1084063 G(2)= 0.0837644 -0.0874244 0.0837644
R(3)= 6.1084063 6.1084063 0.2669009 G(3)= 0.0837644 0.0837644 -0.0874244
Unit cell volume ucvol= 4.2598407E+02 bohr^3
Angles (23,13,12)= 5.70999271E+01 5.70999271E+01 5.70999271E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 12.000 => boxcut(ratio)= 2.22618
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 14.867582 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/51Sb_pbe-q5
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/51Sb_pbe-q5
- Goedecker pseudopotential for Sb
- 51.00000 5.00000 70301 znucl, zion, pspdat
10 11 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5900000
cc(1:1)= 7.9285208
for angular momentum l = 0 r(l) = 0.5561364
h11, h12, h13 = 1.4304779 1.2614260 -0.9232335
h22, h23 = -3.1301334 2.3837787
h33 = -1.8920657
for angular momentum l = 1 r(l) = 0.6227551
h11, h12, h13 = 0.5614723 0.3048452 0.0000000
h22, h23 = -0.3606977 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.2374718 -0.1090743 0.0000000
k22, k23 = 0.1290585 0.0000000
k33 = 0.0000000
for angular momentum l = 2 r(l) = 0.8894858
h11, h12, h13 = 0.2708686 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0069667 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 36.58178787
--- l ekb(1:nproj) -->
0 -3.252928 -0.029955 1.092846
1 -0.300404 0.433735
2 1.691986
pspatm: atomic psp has been read and splines computed
7.31635757E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 845.938 845.914
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.067335559808 -1.107E+01 7.429E-03 1.740E+01 7.679E-03 7.679E-03
ETOT 2 -11.075084725389 -7.749E-03 2.912E-03 2.638E-01 6.722E-03 9.567E-04
ETOT 3 -11.075131081225 -4.636E-05 9.114E-04 9.184E-02 1.968E-03 1.011E-03
ETOT 4 -11.075163935758 -3.285E-05 1.363E-04 2.852E-02 1.511E-03 4.995E-04
ETOT 5 -11.075177790536 -1.385E-05 2.401E-04 1.019E-03 4.061E-04 9.342E-05
ETOT 6 -11.075178315329 -5.248E-07 3.494E-05 5.192E-05 1.173E-04 2.385E-05
ETOT 7 -11.075178341087 -2.576E-08 4.453E-05 1.041E-06 2.545E-05 1.600E-06
ETOT 8 -11.075178341820 -7.334E-10 6.533E-06 6.980E-09 3.386E-06 1.787E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.51669835E-05 sigma(3 2)= 1.02546649E-05
sigma(2 2)= -3.51669835E-05 sigma(3 1)= 1.02546649E-05
sigma(3 3)= -3.51669835E-05 sigma(2 1)= 1.02546649E-05
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum force difference= 3.386E-06 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.2669009, 6.1084063, 6.1084063, ]
- [ 6.1084063, 0.2669009, 6.1084063, ]
- [ 6.1084063, 6.1084063, 0.2669009, ]
lattice_lengths: [ 8.64271, 8.64271, 8.64271, ]
lattice_angles: [ 57.100, 57.100, 57.100, ] # degrees, (23, 13, 12)
lattice_volume: 4.2598407E+02
convergence: {deltae: -7.334E-10, res2: 6.980E-09, residm: 6.533E-06, diffor: 3.386E-06, }
etotal : -1.10751783E+01
entropy : 0.00000000E+00
fermie : 6.47913486E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.51669835E-05, 1.02546649E-05, 1.02546649E-05, ]
- [ 1.02546649E-05, -3.51669835E-05, 1.02546649E-05, ]
- [ 1.02546649E-05, 1.02546649E-05, -3.51669835E-05, ]
pressure_GPa: 1.0346E+00
xred :
- [ 2.3132E-01, 2.3132E-01, 2.3132E-01, Sb]
- [ -2.3132E-01, -2.3132E-01, -2.3132E-01, Sb]
cartesian_forces: # hartree/bohr
- [ 1.78656262E-06, 1.78656262E-06, 1.78656262E-06, ]
- [ -1.78656262E-06, -1.78656262E-06, -1.78656262E-06, ]
force_length_stats: {min: 3.09441724E-06, max: 3.09441724E-06, mean: 3.09441724E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.48565050
2 2.00000 1.48565050
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.88770535510517E+00 2.88770535510517E+00 2.88770535510517E+00
-2.88770535510517E+00 -2.88770535510517E+00 -2.88770535510517E+00
Reduced coordinates (xred)
2.31317819190000E-01 2.31317819190000E-01 2.31317819190000E-01
-2.31317819190000E-01 -2.31317819190000E-01 -2.31317819190000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.78656E-06 1.78656E-06 (free atoms)
1.78656262442722E-06 1.78656262442722E-06 1.78656262442722E-06
-1.78656262442722E-06 -1.78656262442722E-06 -1.78656262442722E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.23029357437944E-05 -2.23029357437944E-05 -2.23029357437944E-05
2.23029357437944E-05 2.23029357437944E-05 2.23029357437944E-05
Total energy (etotal) [Ha]= -1.10751783418201E+01
At Broyd/MD step 1, gradients are converged :
max grad (force/stress) = 1.7866E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.493E-08; max= 65.327E-07
reduced coordinates (array xred) for 2 atoms
0.231317819190 0.231317819190 0.231317819190
-0.231317819190 -0.231317819190 -0.231317819190
rms dE/dt= 2.2303E-05; max dE/dt= 2.2303E-05; dE/dt below (all hartree)
1 -0.000022302936 -0.000022302936 -0.000022302936
2 0.000022302936 0.000022302936 0.000022302936
cartesian coordinates (angstrom) at end:
1 1.52810785904495 1.52810785904495 1.52810785904495
2 -1.52810785904495 -1.52810785904495 -1.52810785904495
cartesian forces (hartree/bohr) at end:
1 0.00000178656262 0.00000178656262 0.00000178656262
2 -0.00000178656262 -0.00000178656262 -0.00000178656262
frms,max,avg= 1.7865626E-06 1.7865626E-06 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00009186873617 0.00009186873617 0.00009186873617
2 -0.00009186873617 -0.00009186873617 -0.00009186873617
frms,max,avg= 9.1868736E-05 9.1868736E-05 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.015000000000 1.015000000000 1.015000000000 bohr
= 0.537114866719 0.537114866719 0.537114866719 angstroms
prteigrs : about to open file t55o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.06479 Average Vxc (hartree)= -0.31118
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 6, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.38909 -0.14629 -0.00098 -0.00098 0.00788 0.12953
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.46937479637945E+00
hartree : 4.82395933460988E-01
xc : -2.78610778777773E+00
Ewald energy : -1.17901628127453E+01
psp_core : 1.71751906686254E+00
local_psp : -2.45569739570976E+00
non_local_psp : 2.87499857709650E-01
total_energy : -1.10751783418201E+01
total_energy_eV : -3.01370929177226E+02
band_energy : -1.35486510049515E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.51669835E-05 sigma(3 2)= 1.02546649E-05
sigma(2 2)= -3.51669835E-05 sigma(3 1)= 1.02546649E-05
sigma(3 3)= -3.51669835E-05 sigma(2 1)= 1.02546649E-05
-Cartesian components of stress tensor (GPa) [Pressure= 1.0346E+00 GPa]
- sigma(1 1)= -1.03464820E+00 sigma(3 2)= 3.01702605E-01
- sigma(2 2)= -1.03464820E+00 sigma(3 1)= 3.01702605E-01
- sigma(3 3)= -1.03464820E+00 sigma(2 1)= 3.01702605E-01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0150000000E+00 1.0150000000E+00 1.0150000000E+00 Bohr
amu 1.21753000E+02
diemac 1.20000000E+01
ecut 1.20000000E+01 Hartree
etotal5 -1.1075178342E+01
fcart5 1.7865626244E-06 1.7865626244E-06 1.7865626244E-06
-1.7865626244E-06 -1.7865626244E-06 -1.7865626244E-06
- fftalg 512
ionmov 2
ixc 11
jdtset 5
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 3.30445447E+01
P mkmem 10
natom 2
nband 6
ndtset 1
ngfft 30 30 30
nkpt 10
nstep 8
nsym 12
ntime 5
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
optforces 1
prtden 0
prtwf 0
rprim 2.6295650613E-01 6.0181342508E+00 6.0181342508E+00
6.0181342508E+00 2.6295650613E-01 6.0181342508E+00
6.0181342508E+00 6.0181342508E+00 2.6295650613E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 166
strten5 -3.5166983510E-05 -3.5166983510E-05 -3.5166983510E-05
1.0254664855E-05 1.0254664855E-05 1.0254664855E-05
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
toldff 1.00000000E-06
typat 1 1
wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
xangst 1.5281078590E+00 1.5281078590E+00 1.5281078590E+00
-1.5281078590E+00 -1.5281078590E+00 -1.5281078590E+00
xcart 2.8877053551E+00 2.8877053551E+00 2.8877053551E+00
-2.8877053551E+00 -2.8877053551E+00 -2.8877053551E+00
xred 2.3131781919E-01 2.3131781919E-01 2.3131781919E-01
-2.3131781919E-01 -2.3131781919E-01 -2.3131781919E-01
znucl 51.00000
================================================================================
- 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] 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
-
- [3] 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:
-
- [4] 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= 1.5
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.5 wall= 1.5
Reference in New Issue View Git Blame Copy Permalink