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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 19h17 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t191/t191.abi
- output file -> t191.abo
- root for input files -> t191i
- root for output files -> t191o
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 = 7
lnmax = 7 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 2
- mband = 37 mffmem = 1 mkmem = 1
mpw = 68 nfft = 3600 nkpt = 1
================================================================================
P This job should need less than 3.117 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.040 Mbytes ; DEN or POT disk file : 0.029 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 5.6691783750E+00 5.6691783750E+00 2.0786987375E+01 Bohr
amu 1.14820000E+02 6.97230000E+01 1.40067400E+01
chkprim 0
ecut 3.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
iscf 17
istwfk 4
ixc 11
kpt 0.00000000E+00 0.00000000E+00 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.66917837E+00
P mkmem 1
natom 8
nband 37
ngfft 10 10 36
nkpt 1
nline 1
nstep 1
nsym 12
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 1 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 1 0 -1 -1 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1
1 1 0 0 -1 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
-0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000
-0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000
0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
tolvrs 1.00000000E-12
typat 1 1 2 2 3 3 3 3
xangst 1.4999999937E+00 8.6602540017E-01 2.7519746425E+00
1.4999999937E+00 8.6602540017E-01 8.2519746195E+00
4.1461353889E-16 1.7320508003E+00 1.9746594918E-03
7.5139140725E-16 1.7320508003E+00 5.5019746365E+00
1.4999999937E+00 8.6602540017E-01 4.8380256228E+00
1.4999999937E+00 8.6602540017E-01 1.0338025600E+01
3.7581386835E-16 1.7320508003E+00 2.0880256343E+00
7.1259173671E-16 1.7320508003E+00 7.5880256113E+00
xcart 2.8345891875E+00 1.6365508304E+00 5.2004783990E+00
2.8345891875E+00 1.6365508304E+00 1.5593972086E+01
7.8350603949E-16 3.2731016609E+00 3.7315656451E-03
1.4199239783E-15 3.2731016609E+00 1.0397225253E+01
2.8345891875E+00 1.6365508304E+00 9.1425434510E+00
2.8345891875E+00 1.6365508304E+00 1.9536037138E+01
7.1018528812E-16 3.2731016609E+00 3.9457966072E+00
1.3466032269E-15 3.2731016609E+00 1.4339290295E+01
xred 6.6666666667E-01 3.3333333333E-01 2.5017951400E-01
6.6666666667E-01 3.3333333333E-01 7.5017951400E-01
3.3333333333E-01 6.6666666667E-01 1.7951450000E-04
3.3333333333E-01 6.6666666667E-01 5.0017951450E-01
6.6666666667E-01 3.3333333333E-01 4.3982051300E-01
6.6666666667E-01 3.3333333333E-01 9.3982051300E-01
3.3333333333E-01 6.6666666667E-01 1.8982051300E-01
3.3333333333E-01 6.6666666667E-01 6.8982051300E-01
znucl 49.00000 31.00000 7.00000
================================================================================
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: 8, nkpt: 1, mband: 37, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 7.20000000E+01, 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:
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)= 5.6691784 0.0000000 0.0000000 G(1)= 0.1763924 0.1018402 0.0000000
R(2)= -2.8345892 4.9096525 0.0000000 G(2)= 0.0000000 0.2036804 0.0000000
R(3)= 0.0000000 0.0000000 20.7869874 G(3)= 0.0000000 0.0000000 0.0481070
Unit cell volume ucvol= 5.7857868E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 36
ecut(hartree)= 3.000 => boxcut(ratio)= 2.22119
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= 3.700255 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/Psdj_nc_sr_04_pbe_std_psp8/In.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/In.psp8
- In ONCVPSP-3.2.3.1 r_core= 2.10853 2.37566 1.87143
- 49.00000 13.00000 170510 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 25.32675270
--- l ekb(1:nproj) -->
0 12.954319 1.927713
1 5.974470 1.008552
2 -4.045051 -1.239133
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Ga.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Ga.psp8
- Ga ONCVPSP-3.3.0 r_core= 1.66857 1.75011 1.90252
- 31.00000 13.00000 180423 znucl, zion, pspdat
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 3 2
spin-orbit psp, extension_switch 3
nprojso 4 3
pspatm : epsatm= 24.69668253
--- l ekb(1:nproj) -->
0 1.146725 7.033009
1 6.514213 1.183913 0.006271
2 -8.376928 -2.819937
spin-orbit 1
spin-orbit 1
spin-orbit 1
spin-orbit 1
spin-orbit 2
spin-orbit 2
spin-orbit 2
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/N.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/N.psp8
- N ONCVPSP-3.2.3.1 r_core= 1.20551 1.35824
- 7.00000 5.00000 170503 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 5.20978323
--- l ekb(1:nproj) -->
0 7.494509 0.636305
1 -4.293905 -1.006988
pspatm: atomic psp has been read and splines computed
8.70379224E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -284.14050844508 -2.841E+02 2.819E-01 1.875E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.77725948E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.77725948E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.18040064E-01 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
density residual= 1.875E+02 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.6691784, 0.0000000, 0.0000000, ]
- [ -2.8345892, 4.9096525, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.7869874, ]
lattice_lengths: [ 5.66918, 5.66918, 20.78699, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.7857868E+02
convergence: {deltae: -2.841E+02, res2: 1.875E+02, residm: 2.819E-01, diffor: null, }
etotal : -2.84140508E+02
entropy : 0.00000000E+00
fermie : 9.57137363E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.77725948E-01, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.77725948E-01, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.18040064E-01, ]
pressure_GPa: -8.5663E+03
xred :
- [ 6.6667E-01, 3.3333E-01, 2.5018E-01, In]
- [ 6.6667E-01, 3.3333E-01, 7.5018E-01, In]
- [ 3.3333E-01, 6.6667E-01, 1.7951E-04, Ga]
- [ 3.3333E-01, 6.6667E-01, 5.0018E-01, Ga]
- [ 6.6667E-01, 3.3333E-01, 4.3982E-01, N]
- [ 6.6667E-01, 3.3333E-01, 9.3982E-01, N]
- [ 3.3333E-01, 6.6667E-01, 1.8982E-01, N]
- [ 3.3333E-01, 6.6667E-01, 6.8982E-01, N]
cartesian_forces: # hartree/bohr
- [ 5.09986739E-20, 2.87079957E-19, 6.36178774E-01, ]
- [ 5.09986739E-20, 2.28191760E-19, 6.36178774E-01, ]
- [ 5.09986739E-20, -6.62492208E-20, -4.64388739E-01, ]
- [ 5.09986739E-20, 2.87079957E-19, -4.64388739E-01, ]
- [ -1.52996022E-19, 1.10415368E-19, -3.29443087E-01, ]
- [ -1.52996022E-19, -3.60690202E-19, -3.29443087E-01, ]
- [ 5.09986739E-20, -2.42913809E-19, 1.57653052E-01, ]
- [ 5.09986739E-20, -2.42913809E-19, 1.57653052E-01, ]
force_length_stats: {min: 1.57653052E-01, max: 6.36178774E-01, mean: 3.96915913E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 3.61400826
2 2.00000 3.61400826
3 2.00000 4.06757858
4 2.00000 4.06757858
5 2.00000 5.89179621
6 2.00000 5.89179621
7 2.00000 6.02201510
8 2.00000 6.02201510
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 61.488E-03; max= 28.185E-02
reduced coordinates (array xred) for 8 atoms
0.666666666667 0.333333333333 0.250179514000
0.666666666667 0.333333333333 0.750179514000
0.333333333333 0.666666666667 0.000179514500
0.333333333333 0.666666666667 0.500179514500
0.666666666667 0.333333333333 0.439820513000
0.666666666667 0.333333333333 0.939820513000
0.333333333333 0.666666666667 0.189820513000
0.333333333333 0.666666666667 0.689820513000
rms dE/dt= 8.3227E+00; max dE/dt= 2.0895E+01; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 -1.982454309535
2 0.000000000000 0.000000000000 -1.982454309535
3 0.000000000000 0.000000000000 20.895028700853
4 0.000000000000 -0.000000000000 20.895028700853
5 0.000000000000 0.000000000000 18.089915123256
6 0.000000000000 0.000000000000 18.089915123256
7 0.000000000000 0.000000000000 7.964653841021
8 0.000000000000 0.000000000000 7.964653841021
cartesian coordinates (angstrom) at end:
1 1.49999999373557 0.86602540016767 2.75197464250694
2 1.49999999373557 0.86602540016767 8.25197461953733
3 0.00000000000000 1.73205080033533 0.00197465949175
4 0.00000000000000 1.73205080033533 5.50197463652213
5 1.49999999373557 0.86602540016767 4.83802562279498
6 1.49999999373557 0.86602540016767 10.33802559982536
7 0.00000000000000 1.73205080033533 2.08802563427979
8 0.00000000000000 1.73205080033533 7.58802561131017
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.63617877424522
2 0.00000000000000 0.00000000000000 0.63617877424522
3 0.00000000000000 -0.00000000000000 -0.46438873935127
4 0.00000000000000 0.00000000000000 -0.46438873935127
5 -0.00000000000000 0.00000000000000 -0.32944308671762
6 -0.00000000000000 -0.00000000000000 -0.32944308671762
7 0.00000000000000 -0.00000000000000 0.15765305182366
8 0.00000000000000 -0.00000000000000 0.15765305182366
frms,max,avg= 2.5062714E-01 6.3617877E-01 0.000E+00 0.000E+00 -5.408E-01 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 32.71362513078984
2 0.00000000000000 0.00000000000000 32.71362513078984
3 0.00000000000000 -0.00000000000000 -23.87982710067843
4 0.00000000000000 0.00000000000000 -23.87982710067843
5 -0.00000000000000 0.00000000000000 -16.94064322343484
6 -0.00000000000000 -0.00000000000000 -16.94064322343484
7 0.00000000000000 -0.00000000000000 8.10684519332344
8 0.00000000000000 -0.00000000000000 8.10684519332344
frms,max,avg= 1.2887765E+01 3.2713625E+01 0.000E+00 0.000E+00 -2.781E+01 e/A
length scales= 5.669178374981 5.669178374981 20.786987374929 bohr
= 2.999999987471 2.999999987471 10.999999954061 angstroms
prteigrs : about to open file t191o_EIG
Fermi (or HOMO) energy (hartree) = 0.95714 Average Vxc (hartree)= -0.46077
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 37, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.34078 -0.33861 -0.29215 -0.28978 0.11051 0.11500 0.26535 0.27236
0.36286 0.36954 0.37372 0.40038 0.44190 0.44276 0.47300 0.47654
0.51185 0.52561 0.58485 0.60540 0.70265 0.71354 0.73863 0.74415
0.75158 0.75892 0.77307 0.78223 0.78733 0.84792 0.84857 0.87855
0.90078 0.90716 0.91420 0.95714 1.01320
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.85632637121966E+01
hartree : 6.74134489638992E+01
xc : -9.60522000094971E+01
Ewald energy : -2.37450940440107E+02
psp_core : 1.50434029397129E+01
local_psp : -2.05711874075440E+02
non_local_psp : 1.21263239120915E+01
total_energy : -3.86068574997144E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 3.61534716973735E+01
Ewald energy : -2.37450940440107E+02
psp_core : 1.50434029397129E+01
xc_dc : -9.78864426420580E+01
total_energy_dc : -2.84140508445078E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.77725948E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.77725948E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.18040064E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.5663E+03 GPa]
- sigma(1 1)= 8.17097812E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.17097812E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.35706016E+03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.6691783750E+00 5.6691783750E+00 2.0786987375E+01 Bohr
amu 1.14820000E+02 6.97230000E+01 1.40067400E+01
chkprim 0
ecut 3.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -2.8414050845E+02
fcart 5.0998673918E-20 2.8707995662E-19 6.3617877425E-01
5.0998673918E-20 2.2819176039E-19 6.3617877425E-01
5.0998673918E-20 -6.6249220759E-20 -4.6438873935E-01
5.0998673918E-20 2.8707995662E-19 -4.6438873935E-01
-1.5299602175E-19 1.1041536793E-19 -3.2944308672E-01
-1.5299602175E-19 -3.6069020191E-19 -3.2944308672E-01
5.0998673918E-20 -2.4291380945E-19 1.5765305182E-01
5.0998673918E-20 -2.4291380945E-19 1.5765305182E-01
- fftalg 512
iscf 17
istwfk 4
ixc 11
kpt 0.00000000E+00 0.00000000E+00 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.66917837E+00
P mkmem 1
natom 8
nband 37
ngfft 10 10 36
nkpt 1
nline 1
nstep 1
nsym 12
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
strten 2.7772594820E-01 2.7772594820E-01 3.1804006414E-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 0 0 1 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 1 0 -1 -1 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 1
1 1 0 0 -1 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
-0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000
-0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000
0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
tolvrs 1.00000000E-12
typat 1 1 2 2 3 3 3 3
xangst 1.4999999937E+00 8.6602540017E-01 2.7519746425E+00
1.4999999937E+00 8.6602540017E-01 8.2519746195E+00
4.1461353889E-16 1.7320508003E+00 1.9746594918E-03
7.5139140725E-16 1.7320508003E+00 5.5019746365E+00
1.4999999937E+00 8.6602540017E-01 4.8380256228E+00
1.4999999937E+00 8.6602540017E-01 1.0338025600E+01
3.7581386835E-16 1.7320508003E+00 2.0880256343E+00
7.1259173671E-16 1.7320508003E+00 7.5880256113E+00
xcart 2.8345891875E+00 1.6365508304E+00 5.2004783990E+00
2.8345891875E+00 1.6365508304E+00 1.5593972086E+01
7.8350603949E-16 3.2731016609E+00 3.7315656451E-03
1.4199239783E-15 3.2731016609E+00 1.0397225253E+01
2.8345891875E+00 1.6365508304E+00 9.1425434510E+00
2.8345891875E+00 1.6365508304E+00 1.9536037138E+01
7.1018528812E-16 3.2731016609E+00 3.9457966072E+00
1.3466032269E-15 3.2731016609E+00 1.4339290295E+01
xred 6.6666666667E-01 3.3333333333E-01 2.5017951400E-01
6.6666666667E-01 3.3333333333E-01 7.5017951400E-01
3.3333333333E-01 6.6666666667E-01 1.7951450000E-04
3.3333333333E-01 6.6666666667E-01 5.0017951450E-01
6.6666666667E-01 3.3333333333E-01 4.3982051300E-01
6.6666666667E-01 3.3333333333E-01 9.3982051300E-01
3.3333333333E-01 6.6666666667E-01 1.8982051300E-01
3.3333333333E-01 6.6666666667E-01 6.8982051300E-01
znucl 49.00000 31.00000 7.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.9 wall= 1.9
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.9 wall= 1.9
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