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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 19h07 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tspin_5/tspin_5.abi
- output file -> tspin_5.abo
- root for input files -> tspin_5i
- root for output files -> tspin_5o
DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 14
lnmax = 14 mgfft = 40 mpssoang = 4 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 2
- mband = 26 mffmem = 1 mkmem = 1
mpw = 2491 nfft = 64000 nkpt = 1
================================================================================
P This job should need less than 23.395 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.990 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 26
lnmax = 26 mgfft = 40 mpssoang = 7 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 2
- mband = 26 mffmem = 1 mkmem = 1
mpw = 2491 nfft = 64000 nkpt = 1
================================================================================
P This job should need less than 27.358 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.990 Mbytes ; DEN or POT disk file : 0.490 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 1.5000000000E+01 1.5000000000E+01 1.5000000000E+01 Bohr
amu 1.80947900E+02
ecut 1.00000000E+01 Hartree
enunit 2
- fftalg 512
istwfk 1
ixc 11
jdtset 1 2
kptopt 0
P mkmem 1
natom 1
nband 26
ndtset 2
ngfft 40 40 40
nkpt 1
nline 5
nspinor1 1
nspinor2 2
nstep 10
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ2 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 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 7
rprim 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
-5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
spgroup 229
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe 1.00000000E-07 Hartree
typat 1
znucl 73.00000
================================================================================
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: 1, nkpt: 1, mband: 26, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2491, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.30000000E+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, }
...
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)= 7.5000000 7.5000000 -7.5000000 G(1)= 0.0666667 0.0666667 0.0000000
R(2)= -7.5000000 7.5000000 7.5000000 G(2)= 0.0000000 0.0666667 0.0666667
R(3)= 7.5000000 -7.5000000 7.5000000 G(3)= 0.0666667 0.0000000 0.0666667
Unit cell volume ucvol= 1.6875000E+03 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.16443
--- 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/Ta.psp8
- 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/Ta.psp8
- Ta ONCVPSP-3.3.0 r_core= 1.71294 1.71294 1.71294 2.25368
- 73.00000 13.00000 180420 znucl, zion, pspdat
8 11 3 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 4 4 4
spin-orbit psp, extension_switch 3
nprojso 4 4 4
pspatm : epsatm= 21.66001528
--- l ekb(1:nproj) -->
0 1.400318 11.076551
1 9.398993 1.459541 0.034652 0.000451
2 1.879630 0.241292 0.000766 0.000045
3 5.007275 0.253854 0.002471 0.000093
spin-orbit 1
spin-orbit 1
spin-orbit 1
spin-orbit 1
spin-orbit 2
spin-orbit 2
spin-orbit 2
spin-orbit 2
spin-orbit 3
spin-orbit 3
spin-orbit 3
spin-orbit 3
pspatm: atomic psp has been read and splines computed
2.81580199E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2491.000 2491.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -64.626277237339 -6.463E+01 5.990E-03 1.171E+02
ETOT 2 -64.638771517693 -1.249E-02 2.121E-06 2.021E+00
ETOT 3 -64.638923595788 -1.521E-04 6.833E-06 1.020E+00
ETOT 4 -64.639010499896 -8.690E-05 1.328E-06 3.924E-01
ETOT 5 -64.639041134503 -3.063E-05 1.511E-06 6.363E-02
ETOT 6 -64.639046995529 -5.861E-06 4.338E-07 1.319E-03
ETOT 7 -64.639047034312 -3.878E-08 9.325E-09 8.028E-05
ETOT 8 -64.639047035492 -1.180E-09 5.702E-10 1.558E-05
At SCF step 8, etot is converged :
for the second time, diff in etot= 1.180E-09 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.73907128E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.73907128E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.73907128E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.5000000, 7.5000000, -7.5000000, ]
- [ -7.5000000, 7.5000000, 7.5000000, ]
- [ 7.5000000, -7.5000000, 7.5000000, ]
lattice_lengths: [ 12.99038, 12.99038, 12.99038, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 1.6875000E+03
convergence: {deltae: -1.180E-09, res2: 1.558E-05, residm: 5.702E-10, diffor: null, }
etotal : -6.46390470E+01
entropy : 0.00000000E+00
fermie : -9.47011491E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.73907128E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.73907128E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.73907128E-04, ]
pressure_GPa: -8.0586E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ta]
cartesian_forces: # hartree/bohr
- [ -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 9.14552609
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.809E-12; max= 57.020E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 15.000000000000 15.000000000000 15.000000000000 bohr
= 7.937658128850 7.937658128850 7.937658128850 angstroms
prteigrs : about to open file tspin_5o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.09470 Average Vxc (hartree)= -0.12489
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 26, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.60792 -1.43380 -1.43380 -1.43380 -0.14851 -0.09142 -0.09142 -0.09142
-0.09033 -0.09033 0.02657 0.02657 0.02657 0.05604 0.14930 0.14930
0.14930 0.15321 0.15321 0.15321 0.16211 0.16211 0.27952 0.27952
0.27952 0.31238
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 0.64230 0.64230 0.64230
0.53654 0.53654 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
Fermi (or HOMO) energy (eV) = -2.57695 Average Vxc (eV)= -3.39832
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 26, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-70.96498 -39.01569 -39.01569 -39.01569 -4.04108 -2.48758 -2.48758 -2.48758
-2.45803 -2.45803 0.72313 0.72313 0.72313 1.52482 4.06275 4.06275
4.06275 4.16894 4.16894 4.16894 4.41125 4.41125 7.60614 7.60614
7.60614 8.50017
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.66445169896007E+01
hartree : 2.51222340931688E+01
xc : -1.44260562992144E+01
Ewald energy : -2.05010150988997E+01
psp_core : 1.66862339960095E-01
local_psp : -7.63834316091434E+01
non_local_psp : 4.76235946324485E+00
internal : -6.46145301212831E+01
'-kT*entropy' : -2.45169142090512E-02
total_energy : -6.46390470354922E+01
total_energy_eV : -1.75891792122737E+03
band_energy : -1.43887314072226E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.73907128E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.73907128E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.73907128E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.0586E+00 GPa]
- sigma(1 1)= 8.05862458E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.05862458E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.05862458E+00 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: 1, nkpt: 1, mband: 26, nsppol: 1, nspinor: 2, nspden: 1, mpw: 2491, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.30000000E+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, }
...
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)= 7.5000000 7.5000000 -7.5000000 G(1)= 0.0666667 0.0666667 0.0000000
R(2)= -7.5000000 7.5000000 7.5000000 G(2)= 0.0000000 0.0666667 0.0666667
R(3)= 7.5000000 -7.5000000 7.5000000 G(3)= 0.0666667 0.0000000 0.0666667
Unit cell volume ucvol= 1.6875000E+03 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.16443
--- 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/Ta.psp8
- 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/Ta.psp8
- Ta ONCVPSP-3.3.0 r_core= 1.71294 1.71294 1.71294 2.25368
- 73.00000 13.00000 180420 znucl, zion, pspdat
8 11 3 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 4 4 4
spin-orbit psp, extension_switch 3
nprojso 4 4 4
pspatm : epsatm= 21.66001528
--- l ekb(1:nproj) -->
0 1.400318 11.076551
1 9.398993 1.459541 0.034652 0.000451
2 1.879630 0.241292 0.000766 0.000045
3 5.007275 0.253854 0.002471 0.000093
spin-orbit 1 -9.646387 0.648248 0.026451 -0.005188
spin-orbit 2 0.084533 -0.029147 0.009681 -0.000290
spin-orbit 3 0.509093 0.015058 -0.007803 -0.000542
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2491.000 2491.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 10, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -64.678904470469 -6.468E+01 1.327E-02 1.095E+02
ETOT 2 -64.721852483977 -4.295E-02 1.531E-04 2.817E+00
ETOT 3 -64.721914522219 -6.204E-05 3.557E-06 8.812E-01
ETOT 4 -64.721969303849 -5.478E-05 1.437E-07 3.241E-01
ETOT 5 -64.721991416150 -2.211E-05 6.892E-08 4.656E-02
ETOT 6 -64.721995851578 -4.435E-06 1.559E-08 1.008E-03
ETOT 7 -64.721995941142 -8.956E-08 1.881E-09 6.991E-05
ETOT 8 -64.721995941990 -8.477E-10 1.582E-11 2.222E-05
At SCF step 8, etot is converged :
for the second time, diff in etot= 8.477E-10 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.01080027E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.01080027E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.01080027E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.5000000, 7.5000000, -7.5000000, ]
- [ -7.5000000, 7.5000000, 7.5000000, ]
- [ 7.5000000, -7.5000000, 7.5000000, ]
lattice_lengths: [ 12.99038, 12.99038, 12.99038, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 1.6875000E+03
convergence: {deltae: -8.477E-10, res2: 2.222E-05, residm: 1.582E-11, diffor: null, }
etotal : -6.47219959E+01
entropy : 0.00000000E+00
fermie : -9.33734737E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.01080027E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.01080027E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.01080027E-04, ]
pressure_GPa: -8.8581E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ta]
cartesian_forces: # hartree/bohr
- [ -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 9.17559775
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 86.902E-13; max= 15.820E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 15.000000000000 15.000000000000 15.000000000000 bohr
= 7.937658128850 7.937658128850 7.937658128850 angstroms
prteigrs : about to open file tspin_5o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.09337 Average Vxc (hartree)= -0.12494
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 26, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.59704 -2.59704 -1.65268 -1.65268 -1.32544 -1.32544 -1.32544 -1.32544
-0.14663 -0.14663 -0.09760 -0.09760 -0.09760 -0.09760 -0.07881 -0.07881
-0.07805 -0.07805 -0.07805 -0.07805 0.01044 0.01044 0.03597 0.03597
0.03597 0.03597
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 0.72503 0.72503 0.72503 0.72503 0.01971 0.01971
0.01512 0.01512 0.01512 0.01512 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
Fermi (or HOMO) energy (eV) = -2.54082 Average Vxc (eV)= -3.39972
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 26, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-70.66902 -70.66902 -44.97164 -44.97164 -36.06702 -36.06702 -36.06702 -36.06702
-3.99008 -3.99008 -2.65586 -2.65586 -2.65586 -2.65586 -2.14447 -2.14447
-2.12385 -2.12385 -2.12385 -2.12385 0.28406 0.28406 0.97892 0.97892
0.97892 0.97892
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.67736243754912E+01
hartree : 2.52251005526920E+01
xc : -1.44435006527376E+01
Ewald energy : -2.05010150988997E+01
psp_core : 1.66862339960095E-01
local_psp : -7.65499294281946E+01
non_local_psp : 4.61805349008529E+00
internal : -6.47108044216034E+01
'-kT*entropy' : -1.11915203863230E-02
total_energy : -6.47219959419897E+01
total_energy_eV : -1.76117507576284E+03
band_energy : -1.43853328694378E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.01080027E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.01080027E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.01080027E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.8581E+00 GPa]
- sigma(1 1)= 8.85807871E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.85807871E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.85807871E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.5000000000E+01 1.5000000000E+01 1.5000000000E+01 Bohr
amu 1.80947900E+02
ecut 1.00000000E+01 Hartree
enunit 2
etotal1 -6.4639047035E+01
etotal2 -6.4721995942E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
istwfk 1
ixc 11
jdtset 1 2
kptopt 0
P mkmem 1
natom 1
nband 26
ndtset 2
ngfft 40 40 40
nkpt 1
nline 5
nspinor1 1
nspinor2 2
nstep 10
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.642305
0.642305 0.642305 0.536543 0.536543 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.725032 0.725032
0.725032 0.725032 0.019705 0.019705 0.015116 0.015116
0.015116 0.015116 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 7
rprim 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
-5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
spgroup 229
strten1 2.7390712828E-04 2.7390712828E-04 2.7390712828E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 3.0108002650E-04 3.0108002650E-04 3.0108002650E-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 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe 1.00000000E-07 Hartree
typat 1
znucl 73.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
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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= 8.2 wall= 8.2
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.2 wall= 8.2
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