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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t95-t96/t96.abi
- output file -> t96.abo
- root for input files -> t96i
- root for output files -> t96o
Symmetries : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 1
lnmax = 1 mgfft = 27 mpssoang = 1 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 0
- mband = 1 mffmem = 1 mkmem = 1
mpw = 463 nfft = 19683 nkpt = 1
================================================================================
P This job should need less than 7.065 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.152 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 7.7925000000E+00 7.7925000000E+00 7.7925000000E+00 Bohr
amu 2.69815390E+01
chkprim 0
ecut 1.20000000E+01 Hartree
- fftalg 512
iscf 17
istwfk 2
ixc 0
kptopt 0
P mkmem 1
natom 4
nband 1
ngfft 27 27 27
nkpt 1
nstep 20
nsym 192
ntypat 1
occ 1.000000
positron 1
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
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0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
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1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0
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1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0
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0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0
0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0
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0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 1 0 1 0 1 0 0
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
0 0 1 0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0
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0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0
0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
0 0 -1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
tolvrs 1.00000000E-09
typat 1 1 1 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0618066990E+00 2.0618066990E+00 0.0000000000E+00
2.0618066990E+00 0.0000000000E+00 2.0618066990E+00
0.0000000000E+00 2.0618066990E+00 2.0618066990E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8962500000E+00 3.8962500000E+00 0.0000000000E+00
3.8962500000E+00 0.0000000000E+00 3.8962500000E+00
0.0000000000E+00 3.8962500000E+00 3.8962500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 463, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
No xc applied (usually for testing) - ixc=0
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.7925000 0.0000000 0.0000000 G(1)= 0.1283285 0.0000000 0.0000000
R(2)= 0.0000000 7.7925000 0.0000000 G(2)= 0.0000000 0.1283285 0.0000000
R(3)= 0.0000000 0.0000000 7.7925000 G(3)= 0.0000000 0.0000000 0.1283285
Unit cell volume ucvol= 4.7318442E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 12.000 => boxcut(ratio)= 2.13964
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13alpos.psppos
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13alpos.psppos
- Alu, fhi98PP : Troullier-Martins-type, LDA CA PerdewWang, l=1 local
- 13.00000 3.00000 990622 znucl, zion, pspdat
6 0 0 0 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
4.50000000000000 1.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
Note: local psp for atom with Z= 13.0
pspatm : epsatm= 0.04429933
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
2.12636762E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 925.000 925.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.7845706328565 -8.785E+00 9.320E-04 1.261E-02
ETOT 2 -8.7846275143716 -5.688E-05 5.552E-10 1.259E-03
ETOT 3 -8.7846275143898 -1.820E-11 4.922E-13 1.026E-06
ETOT 4 -8.7846275143899 -2.309E-14 8.810E-16 3.732E-08
ETOT 5 -8.7846275143899 0.000E+00 9.888E-19 5.639E-10
At SCF step 5 nres2 = 5.64E-10 < tolvrs= 1.00E-09 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.13133147E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.13133147E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.13133147E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.7925000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.7925000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.7925000, ]
lattice_lengths: [ 7.79250, 7.79250, 7.79250, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.7318442E+02
convergence: {deltae: 0.000E+00, res2: 5.639E-10, residm: 9.888E-19, diffor: null, }
etotal : -8.78462751E+00
entropy : 0.00000000E+00
fermie : -4.43266586E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.13133147E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.13133147E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.13133147E-04, ]
pressure_GPa: -2.0981E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 0.03310940
2 2.00000 0.03346787
3 2.00000 0.03346787
4 2.00000 0.03346787
--------------------------------------------------------------------------------
Results for electron-positron annihilation:
2 computations of positron lifetime have been performed (with different enhancement factors).
########## Lifetime computation 1
# Zero-positron density limit of Arponen and Pajanne provided by Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
# Enhancement factor of Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
Positron lifetime (ps) = 1.74591656E+02
Positron lifetime with IPM for core elec. (ps) = 1.84093103E+02
Annihilation rate (ns-1) = 5.72765059E+00
Annihilation rate with IPM for core elec. (ns-1) = 5.43203402E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 7.27597011E-01
Valence contribution to ann.rate (ns-1) = 5.00005358E+00
Core contribution to ann.rate with IPM (ns-1) = 3.49326159E-01
Valence contribution to ann.rate with IPM (ns-1) = 5.08270786E+00
########## Lifetime computation 2
# Zero-positron density limit of Arponen and Pajanne provided by Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
# Enhancement factor of Boronski & Nieminen IN THE RPA LIMIT
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
Positron lifetime (ps) = 1.66475072E+02
Positron lifetime with IPM for core elec. (ps) = 1.75015152E+02
Annihilation rate (ns-1) = 6.00690534E+00
Annihilation rate with IPM for core elec. (ns-1) = 5.71379101E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 7.30965849E-01
Valence contribution to ann.rate (ns-1) = 5.27593949E+00
Core contribution to ann.rate with IPM (ns-1) = 3.49326159E-01
Valence contribution to ann.rate with IPM (ns-1) = 5.36446485E+00
########## Some checks, for testing purpose:
Number of core electrons = 4.00006108E+01
Number of valence electrons = 1.20000000E+01
Number of positrons = 1.00000000E+00
(*) IPM=Independent particle Model
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 98.875E-20; max= 98.875E-20
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 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
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.06180669896879 2.06180669896879 0.00000000000000
3 2.06180669896879 0.00000000000000 2.06180669896879
4 0.00000000000000 2.06180669896879 2.06180669896879
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -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
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -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= 7.792500000000 7.792500000000 7.792500000000 bohr
= 4.123613397938 4.123613397938 4.123613397938 angstroms
prteigrs : about to open file t96o_EIG
Fermi (or HOMO) energy (hartree) = -0.44327 Average Vxc (hartree)= -0.32979
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.44327
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.32188206832225E-02
local_psp : -1.82270751600393E-01
non_local_psp : 0.00000000000000E+00
positronic : -1.29051930917172E-01
electronic : -8.34136092841062E+00
electron_positron_interaction: -3.14209228310257E-01
total_energy : -8.78462208763804E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.43266585979246E-01
electron_positron_dc: 3.14209228310257E-01
positronic : -1.29057357668990E-01
electronic : -8.34136092841062E+00
electron_positron_interaction: -3.14209228310257E-01
total_energy_dc : -8.78462751438986E+00
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.7925000000E+00 7.7925000000E+00 7.7925000000E+00 Bohr
amu 2.69815390E+01
chkprim 0
ecut 1.20000000E+01 Hartree
etotal -8.7846275144E+00
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
iscf 17
istwfk 2
ixc 0
kptopt 0
P mkmem 1
natom 4
nband 1
ngfft 27 27 27
nkpt 1
nstep 20
nsym 192
ntypat 1
occ 1.000000
positron 1
strten 7.1313314658E-04 7.1313314658E-04 7.1313314658E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
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0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
tolvrs 1.00000000E-09
typat 1 1 1 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0618066990E+00 2.0618066990E+00 0.0000000000E+00
2.0618066990E+00 0.0000000000E+00 2.0618066990E+00
0.0000000000E+00 2.0618066990E+00 2.0618066990E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.8962500000E+00 3.8962500000E+00 0.0000000000E+00
3.8962500000E+00 0.0000000000E+00 3.8962500000E+00
0.0000000000E+00 3.8962500000E+00 3.8962500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
znucl 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
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