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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 19h06 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tbasepar_2/tbasepar_2.abi
- output file -> tbasepar_2.abo
- root for input files -> tbasepar_2i
- root for output files -> tbasepar_2o
Symmetries : space group P-4 3 m (#215); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 40 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 40 mffmem = 1 mkmem = 1
mpw = 4013 nfft = 64000 nkpt = 1
================================================================================
P This job should need less than 36.804 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 4.901 Mbytes ; DEN or POT disk file : 0.979 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 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 5.58470000E+01
ecut 3.90000000E+01 Hartree
- fftalg 512
ixc -1012
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.40000000E+01
P mkmem 1
natom 4
nband 40
ngfft 40 40 40
nkpt 1
nline 5
nspden 2
nsppol 2
nstep 5
nsym 24
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 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 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occopt 7
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 215
spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
symrel 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
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 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
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
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 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
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000
tolvrs 1.00000000E-13
typat 1 1 1 1
xangst 3.7042404601E-02 3.7042404601E-02 3.7042404601E-02
1.8150778255E+00 1.8150778255E+00 3.7042404601E-02
1.8150778255E+00 3.7042404601E-02 1.8150778255E+00
3.7042404601E-02 1.8150778255E+00 1.8150778255E+00
xcart 7.0000000000E-02 7.0000000000E-02 7.0000000000E-02
3.4300000000E+00 3.4300000000E+00 7.0000000000E-02
3.4300000000E+00 7.0000000000E-02 3.4300000000E+00
7.0000000000E-02 3.4300000000E+00 3.4300000000E+00
xred 1.0000000000E-02 1.0000000000E-02 1.0000000000E-02
4.9000000000E-01 4.9000000000E-01 1.0000000000E-02
4.9000000000E-01 1.0000000000E-02 4.9000000000E-01
1.0000000000E-02 4.9000000000E-01 4.9000000000E-01
znucl 26.00000
================================================================================
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: 40, nsppol: 2, nspinor: 1, nspden: 2, mpw: 4013, }
cutoff_energies: {ecut: 39.0, pawecutdg: -1.0, }
electrons: {nelect: 6.40000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571
Unit cell volume ucvol= 3.4300000E+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= 40 40 40
ecut(hartree)= 39.000 => boxcut(ratio)= 2.03266
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Fe.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Fe.psp8
- Fe ONCVPSP-3.3.0 r_core= 1.26437 1.20546 1.56719
- 26.00000 16.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 3.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 15.14527328
--- l ekb(1:nproj) -->
0 10.102794 1.450128
1 1.554943 -0.538064
2 -5.598275 -2.050812
pspatm: atomic psp has been read and splines computed
3.87718996E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 4013.000 4013.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 5, nline: 5, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-13, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -500.52579610578 -5.01E+02 1.49E-01 1.86E+02 6.894
ETOT 2 -500.72971263932 -2.04E-01 3.28E-03 7.48E+02 8.790
ETOT 3 -500.92730216230 -1.98E-01 7.43E-04 3.22E+00 8.013
ETOT 4 -500.92914664276 -1.84E-03 7.31E-06 1.32E+00 8.464
ETOT 5 -500.93128655057 -2.14E-03 4.85E-06 8.04E-01 9.039
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.12184193E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.12184193E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.12184193E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
potential residual= 8.041E-01 exceeds tolvrs= 1.000E-13
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.4300000E+02
convergence: {deltae: -2.140E-03, res2: 8.041E-01, residm: 4.854E-06, diffor: null, }
etotal : -5.00931287E+02
entropy : 0.00000000E+00
fermie : 4.05636277E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.12184193E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.12184193E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.12184193E-04, ]
pressure_GPa: -2.6837E+01
xred :
- [ 1.0000E-02, 1.0000E-02, 1.0000E-02, Fe]
- [ 4.9000E-01, 4.9000E-01, 1.0000E-02, Fe]
- [ 4.9000E-01, 1.0000E-02, 4.9000E-01, Fe]
- [ 1.0000E-02, 4.9000E-01, 4.9000E-01, Fe]
cartesian_forces: # hartree/bohr
- [ -1.00197896E-02, -1.00197896E-02, -1.00197896E-02, ]
- [ 1.00197896E-02, 1.00197896E-02, -1.00197896E-02, ]
- [ 1.00197896E-02, -1.00197896E-02, 1.00197896E-02, ]
- [ -1.00197896E-02, 1.00197896E-02, 1.00197896E-02, ]
force_length_stats: {min: 1.73547847E-02, max: 1.73547847E-02, mean: 1.73547847E-02, }
...
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 8.156050 5.875402 14.031452 2.280648
2 2.00000 8.156050 5.875402 14.031452 2.280648
3 2.00000 8.156050 5.875402 14.031452 2.280648
4 2.00000 8.156050 5.875402 14.031452 2.280648
---------------------------------------------------------------------
Sum: 32.624200 23.501610 56.125810 9.122590
Total magnetization (from the atomic spheres): 9.122590
Total magnetization (exact up - dn): 9.038543
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.146E-08; max= 48.544E-07
reduced coordinates (array xred) for 4 atoms
0.010000000000 0.010000000000 0.010000000000
0.490000000000 0.490000000000 0.010000000000
0.490000000000 0.010000000000 0.490000000000
0.010000000000 0.490000000000 0.490000000000
rms dE/dt= 7.0139E-02; max dE/dt= 7.0139E-02; dE/dt below (all hartree)
1 0.070138527151 0.070138527151 0.070138527151
2 -0.070138527151 -0.070138527151 0.070138527151
3 -0.070138527151 0.070138527151 -0.070138527151
4 0.070138527151 -0.070138527151 -0.070138527151
cartesian coordinates (angstrom) at end:
1 0.03704240460130 0.03704240460130 0.03704240460130
2 1.81507782546370 1.81507782546370 0.03704240460130
3 1.81507782546370 0.03704240460130 1.81507782546370
4 0.03704240460130 1.81507782546370 1.81507782546370
cartesian forces (hartree/bohr) at end:
1 -0.01001978959295 -0.01001978959295 -0.01001978959295
2 0.01001978959295 0.01001978959295 -0.01001978959295
3 0.01001978959295 -0.01001978959295 0.01001978959295
4 -0.01001978959295 0.01001978959295 0.01001978959295
frms,max,avg= 1.0019790E-02 1.0019790E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.51523825362150 -0.51523825362150 -0.51523825362150
2 0.51523825362150 0.51523825362150 -0.51523825362150
3 0.51523825362150 -0.51523825362150 0.51523825362150
4 -0.51523825362150 0.51523825362150 0.51523825362150
frms,max,avg= 5.1523825E-01 5.1523825E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file tbasepar_2o_EIG
Fermi (or HOMO) energy (hartree) = 0.40564 Average Vxc (hartree)= -0.49725
Magnetization (Bohr magneton)= 9.03854254E+00
Total spin up = 3.65192713E+01 Total spin down = 2.74807287E+01
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 40, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.79539 -2.79409 -2.79408 -2.79408 -1.56741 -1.56718 -1.56718 -1.56433
-1.56265 -1.56265 -1.56136 -1.56093 -1.56081 -1.56081 -1.55877 -1.55877
0.18600 0.26485 0.26600 0.26600 0.28622 0.28826 0.28826 0.31924
0.32815 0.32815 0.33348 0.33900 0.33900 0.35435 0.35435 0.35607
0.37144 0.37144 0.39818 0.39818 0.39940 0.49571 0.49601 0.49601
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 0.85417 0.85417 0.81093 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 40, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.71304 -2.71164 -2.71164 -2.71164 -1.48349 -1.48268 -1.48268 -1.47972
-1.47775 -1.47775 -1.47676 -1.47589 -1.47589 -1.47576 -1.47368 -1.47368
0.19876 0.31329 0.31422 0.31422 0.34219 0.34446 0.34446 0.37875
0.38865 0.38865 0.39177 0.41016 0.41016 0.43372 0.43372 0.43628
0.45466 0.45466 0.48130 0.48130 0.48213 0.54662 0.54760 0.54760
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99993
0.99186 0.99186 0.97509 0.26095 0.26095 0.00004 0.00004 0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.29488819590612E+02
hartree : 1.30548375056168E+02
xc : -7.01653796888672E+01
Ewald energy : -3.34599691126113E+02
psp_core : 1.13037608148300E+01
local_psp : -4.38416353644505E+02
non_local_psp : -2.90803418147169E+01
internal : -5.00920810812593E+02
'-kT*entropy' : -1.04757379752997E-02
total_energy : -5.00931286550568E+02
total_energy_eV : -1.36310335258112E+04
band_energy : -4.79524729535292E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.12184193E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.12184193E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.12184193E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.6837E+01 GPa]
- sigma(1 1)= 2.68373810E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.68373810E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.68373810E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 5.58470000E+01
ecut 3.90000000E+01 Hartree
etotal -5.0093128655E+02
fcart -1.0019789593E-02 -1.0019789593E-02 -1.0019789593E-02
1.0019789593E-02 1.0019789593E-02 -1.0019789593E-02
1.0019789593E-02 -1.0019789593E-02 1.0019789593E-02
-1.0019789593E-02 1.0019789593E-02 1.0019789593E-02
- fftalg 512
ixc -1012
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.40000000E+01
P mkmem 1
natom 4
nband 40
ngfft 40 40 40
nkpt 1
nline 5
nspden 2
nsppol 2
nstep 5
nsym 24
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999999 0.999999 0.854169 0.854169
0.810934 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 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.999928
0.991863 0.991863 0.975090 0.260953 0.260953 0.000036
0.000036 0.000007 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occopt 7
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 215
spinat 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
strten 9.1218419250E-04 9.1218419250E-04 9.1218419250E-04
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 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 -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
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
-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 -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
0 0 -1 0 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
0.5000000 0.5000000 0.0000000 0.0000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000
tolvrs 1.00000000E-13
typat 1 1 1 1
xangst 3.7042404601E-02 3.7042404601E-02 3.7042404601E-02
1.8150778255E+00 1.8150778255E+00 3.7042404601E-02
1.8150778255E+00 3.7042404601E-02 1.8150778255E+00
3.7042404601E-02 1.8150778255E+00 1.8150778255E+00
xcart 7.0000000000E-02 7.0000000000E-02 7.0000000000E-02
3.4300000000E+00 3.4300000000E+00 7.0000000000E-02
3.4300000000E+00 7.0000000000E-02 3.4300000000E+00
7.0000000000E-02 3.4300000000E+00 3.4300000000E+00
xred 1.0000000000E-02 1.0000000000E-02 1.0000000000E-02
4.9000000000E-01 4.9000000000E-01 1.0000000000E-02
4.9000000000E-01 1.0000000000E-02 4.9000000000E-01
1.0000000000E-02 4.9000000000E-01 4.9000000000E-01
znucl 26.00000
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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] 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
-
- [4] 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
-
- [5] 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
-
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