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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 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t131/t131.abi
- output file -> t131.abo
- root for input files -> t131i
- root for output files -> t131o
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 15
lnmax = 15 mgfft = 36 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 32 mffmem = 1 mkmem = 3
mpw = 1807 nfft = 46656 nkpt = 3
================================================================================
P This job should need less than 24.236 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.649 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 8
lnmax = 8 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 16 mffmem = 1 mkmem = 3
mpw = 904 nfft = 46656 nkpt = 3
================================================================================
P This job should need less than 17.028 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.664 Mbytes ; DEN or POT disk file : 0.358 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 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
amu 6.97230000E+01 7.49215900E+01
ecut 2.50000000E+01 Hartree
- fftalg 512
getden1 0
getden2 -1
istwfk1 1 1 1
istwfk2 2 3 7
ixc -101130
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.49906638E+01
P mkmem 3
natom 2
nband1 32
nband2 16
ndtset 2
ngfft 36 36 36
nkpt 3
nspinor1 2
nspinor2 1
nsym 24
ntypat 2
occ1 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
occ2 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 0.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolvrs 1.00000000E-08
typat 1 2
wtk 0.12500 0.50000 0.37500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6500000000E+00 2.6500000000E+00 2.6500000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 31.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 3, mband: 32, nsppol: 1, nspinor: 2, nspden: 1, mpw: 1807, }
cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
electrons: {nelect: 2.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
Unit cell volume ucvol= 2.9775400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 25.000 => boxcut(ratio)= 2.13391
--- 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_fr_04_pbe_std_psp8/Ga.upf
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_fr_04_pbe_std_psp8/Ga.upf
- Ga Generated using ONCVPSP code by D. R. Hamann
- 31.00000 13.00000 180423 znucl, zion, pspdat
12 -101130 2 -1 1926 pspcod,pspxc,lmax,lloc,mmax
nproj 2 3 2 0
spin-orbit psp
nprojso 4 3 0
pspatm : epsatm= 24.69668326
--- l ekb(1:nproj) -->
0 1.146725 7.033009
1 6.514227 1.183917 0.006271
2 -8.376928 -2.819938
spin-orbit 1 0.834340 -0.139931 0.048290 -0.000153
spin-orbit 2 0.012877 0.008543 -0.000167
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_fr_04_pbe_std_psp8/As.upf
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_fr_04_pbe_std_psp8/As.upf
- As Generated using ONCVPSP code by D. R. Hamann
- 33.00000 15.00000 180423 znucl, zion, pspdat
12 -101130 2 -1 1358 pspcod,pspxc,lmax,lloc,mmax
nproj 2 4 2 0
spin-orbit psp
nprojso 4 3 0
pspatm : epsatm= 28.91507663
--- l ekb(1:nproj) -->
0 0.789276 7.851985
1 5.654615 1.089084 0.008635 0.000076
2 -10.033411 -4.077131
spin-orbit 1 0.424743 -0.229476 0.054968 -0.003028
spin-orbit 2 0.015684 0.012181 -0.000064
pspatm: atomic psp has been read and splines computed
1.50112928E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1776.375 1776.338
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -176.10232585303 -1.761E+02 7.899E-01 4.844E+03
ETOT 2 -180.15686539210 -4.055E+00 6.581E-02 6.854E+03
ETOT 3 -181.44330040637 -1.286E+00 1.444E-02 1.099E+03
ETOT 4 -181.59340692320 -1.501E-01 5.074E-04 4.649E+02
ETOT 5 -181.68916073636 -9.575E-02 5.640E-04 5.187E+01
ETOT 6 -181.70029918015 -1.114E-02 5.282E-04 4.056E+00
ETOT 7 -181.70107381720 -7.746E-04 1.303E-04 4.144E-01
ETOT 8 -181.70116512128 -9.130E-05 2.039E-04 1.916E-02
ETOT 9 -181.70116859729 -3.476E-06 2.586E-04 1.126E-03
ETOT 10 -181.70116881602 -2.187E-07 3.300E-04 9.537E-07
ETOT 11 -181.70116881640 -3.842E-10 3.830E-04 7.306E-08
ETOT 12 -181.70116881642 -1.404E-11 4.506E-04 7.011E-09
At SCF step 12 vres2 = 7.01E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.46412306E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.46412306E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.46412306E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3000000, 5.3000000, ]
- [ 5.3000000, 0.0000000, 5.3000000, ]
- [ 5.3000000, 5.3000000, 0.0000000, ]
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9775400E+02
convergence: {deltae: -1.404E-11, res2: 7.011E-09, residm: 4.506E-04, diffor: null, }
etotal : -1.81701169E+02
entropy : 0.00000000E+00
fermie : 1.73143525E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.46412306E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.46412306E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.46412306E-02, ]
pressure_GPa: -4.3076E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -3.25149612E-27, -3.25149612E-27, 9.75448836E-27, ]
- [ 3.25149612E-27, 3.25149612E-27, -9.75448836E-27, ]
force_length_stats: {min: 1.07839926E-26, max: 1.07839926E-26, mean: 1.07839926E-26, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 10.82558709
2 2.00000 12.50364549
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 55.541E-07; max= 45.058E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.8742E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
1 -0.000000000000 -0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40231960276350 1.40231960276350 1.40231960276350
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 6.2261410E-27 9.7544884E-27 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
frms,max,avg= 3.2016102E-25 5.0159592E-25 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.600000000000 10.600000000000 10.600000000000 bohr
= 5.609278411054 5.609278411054 5.609278411054 angstroms
prteigrs : about to open file t131o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.17314 Average Vxc (hartree)= -0.36339
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 32, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.16472 -1.16472 -1.16472 -1.16472 -1.14012 -1.14012 -1.13669 -1.13669
-1.13669 -1.13669 -0.41829 -0.41829 -0.41829 -0.41829 -0.40336 -0.40336
-0.39982 -0.39982 -0.39982 -0.39982 -0.30714 -0.30714 0.16073 0.16073
0.17314 0.17314 0.17314 0.17314 0.18735 0.18735 0.29626 0.29964
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.36024362343908E+02
hartree : 5.60721809166100E+01
xc : -4.43924140817217E+01
Ewald energy : -9.99618247882910E+01
psp_core : 5.04150834874050E+00
local_psp : -1.46940941044247E+02
non_local_psp : -8.75440405114169E+01
total_energy : -1.81701168816418E+02
total_energy_eV : -4.94434025247422E+03
band_energy : -1.56479956501929E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.46412306E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.46412306E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.46412306E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.3076E+02 GPa]
- sigma(1 1)= 4.30759802E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.30759802E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.30759802E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 3, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 904, }
cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
electrons: {nelect: 2.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
Unit cell volume ucvol= 2.9775400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 25.000 => boxcut(ratio)= 2.13391
--- 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_fr_04_pbe_std_psp8/Ga.upf
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_fr_04_pbe_std_psp8/Ga.upf
- Ga Generated using ONCVPSP code by D. R. Hamann
- 31.00000 13.00000 180423 znucl, zion, pspdat
12 -101130 2 -1 1926 pspcod,pspxc,lmax,lloc,mmax
nproj 2 3 2 0
spin-orbit psp
nprojso 4 3 0
pspatm : epsatm= 24.69668326
--- l ekb(1:nproj) -->
0 1.146725 7.033009
1 6.514227 1.183917 0.006271
2 -8.376928 -2.819938
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_fr_04_pbe_std_psp8/As.upf
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_fr_04_pbe_std_psp8/As.upf
- As Generated using ONCVPSP code by D. R. Hamann
- 33.00000 15.00000 180423 znucl, zion, pspdat
12 -101130 2 -1 1358 pspcod,pspxc,lmax,lloc,mmax
nproj 2 4 2 0
spin-orbit psp
nprojso 4 3 0
pspatm : epsatm= 28.91507663
--- l ekb(1:nproj) -->
0 0.789276 7.851985
1 5.654615 1.089084 0.008635 0.000076
2 -10.033411 -4.077131
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1776.375 1776.338
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -176.70906739612 -1.767E+02 6.108E-01 3.678E+03
ETOT 2 -180.32148729079 -3.612E+00 1.309E-01 6.147E+03
ETOT 3 -181.43929189185 -1.118E+00 8.850E-03 1.134E+03
ETOT 4 -181.58305929370 -1.438E-01 3.660E-04 5.096E+02
ETOT 5 -181.63490407569 -5.184E-02 1.170E-04 2.732E+02
ETOT 6 -181.66699131779 -3.209E-02 4.092E-05 1.470E+02
ETOT 7 -181.67022856023 -3.237E-03 1.362E-06 1.333E+02
ETOT 8 -181.67624940213 -6.021E-03 5.355E-06 1.069E+02
ETOT 9 -181.68813563265 -1.189E-02 3.300E-05 5.449E+01
ETOT 10 -181.70032107170 -1.219E-02 2.047E-04 3.489E-01
ETOT 11 -181.70033968132 -1.861E-05 1.176E-07 2.630E-01
ETOT 12 -181.70037378818 -3.411E-05 8.746E-07 2.072E-02
ETOT 13 -181.70037289123 8.969E-07 1.918E-07 2.345E-02
ETOT 14 -181.70037760326 -4.712E-06 1.147E-07 7.805E-04
ETOT 15 -181.70037780827 -2.050E-07 1.560E-09 7.292E-05
ETOT 16 -181.70037782239 -1.412E-08 7.921E-11 1.899E-05
ETOT 17 -181.70037782770 -5.307E-09 8.763E-11 1.724E-08
ETOT 18 -181.70037782771 -8.100E-12 1.417E-13 9.582E-10
At SCF step 18 vres2 = 9.58E-10 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.46412128E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.46412128E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.46412128E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3000000, 5.3000000, ]
- [ 5.3000000, 0.0000000, 5.3000000, ]
- [ 5.3000000, 5.3000000, 0.0000000, ]
lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9775400E+02
convergence: {deltae: -8.100E-12, res2: 9.582E-10, residm: 1.417E-13, diffor: null, }
etotal : -1.81700378E+02
entropy : 0.00000000E+00
fermie : 1.69048840E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.46412128E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.46412128E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.46412128E-02, ]
pressure_GPa: -4.3076E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ -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 10.82545275
2 2.00000 12.50324652
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.276E-15; max= 14.170E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
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
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40231960276350 1.40231960276350 1.40231960276350
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.600000000000 10.600000000000 10.600000000000 bohr
= 5.609278411054 5.609278411054 5.609278411054 angstroms
prteigrs : about to open file t131o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.16905 Average Vxc (hartree)= -0.36340
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 16, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.15081 -1.15081 -1.15081 -1.14550 -1.14550 -0.40997 -0.40997 -0.40997
-0.40480 -0.40480 -0.30717 0.16905 0.16905 0.16905 0.18733 0.30100
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.36025153886056E+02
hartree : 5.60707907820577E+01
xc : -4.43923638598223E+01
Ewald energy : -9.99618247882910E+01
psp_core : 5.04150834874050E+00
local_psp : -1.46939132575370E+02
non_local_psp : -8.75445096210808E+01
total_energy : -1.81700377827710E+02
total_energy_eV : -4.94431872857686E+03
band_energy : -1.56485488224595E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.46412128E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.46412128E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.46412128E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.3076E+02 GPa]
- sigma(1 1)= 4.30759279E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.30759279E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.30759279E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
amu 6.97230000E+01 7.49215900E+01
ecut 2.50000000E+01 Hartree
etotal1 -1.8170116882E+02
etotal2 -1.8170037783E+02
fcart1 -3.2514961185E-27 -3.2514961185E-27 9.7544883556E-27
3.2514961185E-27 3.2514961185E-27 -9.7544883556E-27
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
istwfk1 1 1 1
istwfk2 2 3 7
ixc -101130
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.49906638E+01
P mkmem 3
natom 2
nband1 32
nband2 16
ndtset 2
ngfft 36 36 36
nkpt 3
nspinor1 2
nspinor2 1
nsym 24
ntypat 2
occ1 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
occ2 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 0.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 216
strten1 1.4641230552E-02 1.4641230552E-02 1.4641230552E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.4641212774E-02 1.4641212774E-02 1.4641212774E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolvrs 1.00000000E-08
typat 1 2
wtk 0.12500 0.50000 0.37500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6500000000E+00 2.6500000000E+00 2.6500000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 31.00000 33.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 24.2 wall= 24.3
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 24.2 wall= 24.3
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