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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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t95/t95.abi
- output file -> t95.abo
- root for input files -> t95i
- root for output files -> t95o
DATASET 1 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 32 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 14 mffmem = 1 mkmem = 3
mpw = 584 nfft = 11664 nkpt = 3
================================================================================
P This job should need less than 5.365 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.376 Mbytes ; DEN or POT disk file : 0.091 Mbytes.
================================================================================
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 14 mffmem = 1 mkmem = 3
mpw = 584 nfft = 11664 nkpt = 3
================================================================================
P This job should need less than 5.365 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.376 Mbytes ; DEN or POT disk file : 0.091 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 4.0900000000E+00 4.0900000000E+00 8.1800000000E+00 Bohr
amu 5.86900000E+01
chkprim1 0
chkprim2 1
ecut 2.00000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
jdtset 1 2
kpt 1.25000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 3.75000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 2
kptrlen 1.63600000E+01
P mkmem 3
natom 2
nband 14
ndtset 2
ngfft 18 18 36
nkpt 3
nstep 20
nsym1 32
nsym2 16
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
occopt 7
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 0
spgroup2 123
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
-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 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
tnons1 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
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
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
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-10
tolvrs2 1.00000000E-14
typat 1 1
wtk 0.25000 0.50000 0.25000
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.1643347831E+00
xangst2 0.0000000000E+00 0.0000000000E+00 4.3286695663E-03
0.0000000000E+00 0.0000000000E+00 2.1600061136E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0900000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 8.1800000000E-03
0.0000000000E+00 0.0000000000E+00 4.0818200000E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 1.0000000000E-03
0.0000000000E+00 0.0000000000E+00 4.9900000000E-01
znucl 28.00000
================================================================================
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: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 584, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.0900000 0.0000000 0.0000000 G(1)= 0.2444988 0.0000000 0.0000000
R(2)= 0.0000000 4.0900000 0.0000000 G(2)= 0.0000000 0.2444988 0.0000000
R(3)= 0.0000000 0.0000000 8.1800000 G(3)= 0.0000000 0.0000000 0.1222494
Unit cell volume ucvol= 1.3683586E+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= 18 18 36
ecut(hartree)= 20.000 => boxcut(ratio)= 2.18610
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/28ni.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/28ni.pspnc
- Troullier-Martins psp for element Ni Thu Oct 27 17:35:45 EDT 1994
- 28.00000 10.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.208 7.754 0 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.322 4.017 1 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 19.888 25.467 1 2.2939080 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.28166113122492 4.34983513722262 7.99170458696768 rchrg,fchrg,qchrg
pspatm : epsatm= 55.54189636
--- l ekb(1:nproj) -->
1 0.797683
2 -7.688688
pspatm: atomic psp has been read and splines computed
2.22167585E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 583.000 582.997
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -80.482760473935 -8.048E+01 6.333E-01 3.328E+03
ETOT 2 -81.206932719764 -7.242E-01 2.817E-03 1.870E+03
ETOT 3 -83.109776769607 -1.903E+00 3.516E-02 1.316E+02
ETOT 4 -83.127274273309 -1.750E-02 2.166E-03 1.190E+02
ETOT 5 -83.153550321860 -2.628E-02 8.288E-05 7.983E+01
ETOT 6 -83.218697453595 -6.515E-02 2.770E-04 1.959E+01
ETOT 7 -83.229874950277 -1.118E-02 1.337E-04 9.465E+00
ETOT 8 -83.237103486770 -7.229E-03 1.664E-04 2.944E+00
ETOT 9 -83.240343202437 -3.240E-03 3.913E-04 4.583E-02
ETOT 10 -83.240386230436 -4.303E-05 1.269E-04 9.337E-03
ETOT 11 -83.240396626502 -1.040E-05 2.693E-04 1.141E-05
ETOT 12 -83.240396641611 -1.511E-08 7.940E-05 5.572E-09
ETOT 13 -83.240396641620 -9.919E-12 1.404E-04 6.099E-09
ETOT 14 -83.240396641627 -6.736E-12 3.366E-05 4.156E-11
At SCF step 14 vres2 = 4.16E-11 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.61292051E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.61292051E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.61292120E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0900000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 4.0900000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.1800000, ]
lattice_lengths: [ 4.09000, 4.09000, 8.18000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.3683586E+02
convergence: {deltae: -6.736E-12, res2: 4.156E-11, residm: 3.366E-05, diffor: null, }
etotal : -8.32403966E+01
entropy : 0.00000000E+00
fermie : -2.11578386E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.61292051E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.61292051E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.61292120E-02, ]
pressure_GPa: -7.6875E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Ni]
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 8.57063292
2 2.00000 8.57063292
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 80.136E-08; max= 33.655E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 2.16433478313310
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= 4.090000000000 4.090000000000 8.180000000000 bohr
= 2.164334783133 2.164334783133 4.328669566266 angstroms
prteigrs : about to open file t95o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.21158 Average Vxc (hartree)= -0.54211
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 14, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-0.51077 -0.39475 -0.33985 -0.33985 -0.32839 -0.31734 -0.27099 -0.22030
-0.21929 -0.21395 -0.21395 -0.20890 0.08373 0.49317
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.78263
1.72437 1.26270 1.26270 0.70434 0.00000 0.00000
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 : 7.60870933728088E+01
hartree : 1.21934306223407E+01
xc : -3.05355951649256E+01
Ewald energy : -6.93715765154191E+01
psp_core : 1.62360647776295E+01
local_psp : -9.79618025852655E+00
non_local_psp : -7.80405934571146E+01
internal : -8.32273566232069E+01
'-kT*entropy' : -1.30400184202747E-02
total_energy : -8.32403966416272E+01
total_energy_eV : -2.26508638567397E+03
band_energy : -5.99260761850476E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.61292051E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.61292051E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.61292120E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.6875E+02 GPa]
- sigma(1 1)= 7.68747626E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.68747626E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.68747828E+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: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 584, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.0900000 0.0000000 0.0000000 G(1)= 0.2444988 0.0000000 0.0000000
R(2)= 0.0000000 4.0900000 0.0000000 G(2)= 0.0000000 0.2444988 0.0000000
R(3)= 0.0000000 0.0000000 8.1800000 G(3)= 0.0000000 0.0000000 0.1222494
Unit cell volume ucvol= 1.3683586E+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= 18 18 36
ecut(hartree)= 20.000 => boxcut(ratio)= 2.18610
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t95o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 583.000 582.997
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -83.220082121434 -8.322E+01 1.124E-04 8.142E+01
ETOT 2 -83.229154332116 -9.072E-03 3.139E-04 4.101E+01
ETOT 3 -83.240351762110 -1.120E-02 2.078E-04 8.397E-02
ETOT 4 -83.240335866561 1.590E-05 8.861E-06 2.621E-02
ETOT 5 -83.240389935360 -5.407E-05 2.528E-06 7.831E-05
ETOT 6 -83.240390023212 -8.785E-08 2.423E-06 1.828E-05
ETOT 7 -83.240390043504 -2.029E-08 1.168E-06 2.397E-07
ETOT 8 -83.240390044031 -5.266E-10 1.114E-06 2.376E-09
ETOT 9 -83.240390044034 -3.666E-12 5.457E-07 1.313E-10
ETOT 10 -83.240390044035 -3.126E-13 5.216E-07 1.534E-12
ETOT 11 -83.240390044035 -5.258E-13 2.555E-07 3.141E-14
ETOT 12 -83.240390044035 4.405E-13 2.443E-07 1.802E-15
At SCF step 12 vres2 = 1.80E-15 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.61296170E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.61296170E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.61310666E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0900000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 4.0900000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.1800000, ]
lattice_lengths: [ 4.09000, 4.09000, 8.18000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.3683586E+02
convergence: {deltae: 4.405E-13, res2: 1.802E-15, residm: 2.443E-07, diffor: null, }
etotal : -8.32403900E+01
entropy : 0.00000000E+00
fermie : -2.11573938E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.61296170E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.61296170E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.61310666E-02, ]
pressure_GPa: -7.6877E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 1.0000E-03, Ni]
- [ 0.0000E+00, 0.0000E+00, 4.9900E-01, Ni]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -8.01307446E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 8.01307446E-04, ]
force_length_stats: {min: 8.01307446E-04, max: 8.01307446E-04, mean: 8.01307446E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 8.56466363
2 2.00000 8.56466363
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 58.369E-10; max= 24.429E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.001000000000
0.000000000000 0.000000000000 0.499000000000
rms dE/dt= 3.7844E-03; max dE/dt= 6.5547E-03; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.006554694906
2 0.000000000000 0.000000000000 -0.006554694906
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00432866956627
2 0.00000000000000 0.00000000000000 2.16000611356683
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00080130744569
2 -0.00000000000000 -0.00000000000000 0.00080130744569
frms,max,avg= 4.6263507E-04 8.0130745E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.04120488210887
2 -0.00000000000000 -0.00000000000000 0.04120488210887
frms,max,avg= 2.3789650E-02 4.1204882E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.090000000000 4.090000000000 8.180000000000 bohr
= 2.164334783133 2.164334783133 4.328669566266 angstroms
prteigrs : about to open file t95o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.21157 Average Vxc (hartree)= -0.54211
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 14, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-0.51078 -0.39474 -0.33990 -0.33986 -0.32838 -0.31733 -0.27099 -0.22039
-0.21921 -0.21397 -0.21395 -0.20890 0.08372 0.49318
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.78756
1.71954 1.26496 1.26338 0.70502 0.00000 0.00000
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 : 7.60870530284165E+01
hartree : 1.21946226747601E+01
xc : -3.05356206651735E+01
Ewald energy : -6.93702194190979E+01
psp_core : 1.62360647776295E+01
local_psp : -9.79869228083538E+00
non_local_psp : -7.80405572411663E+01
internal : -8.32273491254670E+01
'-kT*entropy' : -1.30409185676011E-02
total_energy : -8.32403900440346E+01
total_energy_eV : -2.26508620614435E+03
band_energy : -5.99277075145639E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.61296170E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.61296170E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.61310666E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.6877E+02 GPa]
- sigma(1 1)= 7.68759745E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.68759745E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.68802392E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 4.0900000000E+00 4.0900000000E+00 8.1800000000E+00 Bohr
amu 5.86900000E+01
chkprim1 0
chkprim2 1
ecut 2.00000000E+01 Hartree
etotal1 -8.3240396642E+01
etotal2 -8.3240390044E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -8.0130744569E-04
-0.0000000000E+00 -0.0000000000E+00 8.0130744569E-04
- fftalg 512
getwfk1 0
getwfk2 1
jdtset 1 2
kpt 1.25000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 3.75000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 2
kptrlen 1.63600000E+01
P mkmem 3
natom 2
nband 14
ndtset 2
ngfft 18 18 36
nkpt 3
nstep 20
nsym1 32
nsym2 16
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.782634 1.724369 1.262697 1.262695 0.704339
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.905876 1.782634 0.704338 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.905876 1.285846 1.285846 0.000000 0.000000
0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.787563 1.719538 1.264959 1.263377 0.705018
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.906532 1.781412 0.704771 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.906094 1.285654 1.282368 0.000000 0.000000
0.000000 0.000000
occopt 7
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 0
spgroup2 123
strten1 2.6129205119E-02 2.6129205119E-02 2.6129211978E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 2.6129617024E-02 2.6129617024E-02 2.6131066589E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
-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 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
tnons1 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
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
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
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
tolvrs1 1.00000000E-10
tolvrs2 1.00000000E-14
typat 1 1
wtk 0.25000 0.50000 0.25000
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.1643347831E+00
xangst2 0.0000000000E+00 0.0000000000E+00 4.3286695663E-03
0.0000000000E+00 0.0000000000E+00 2.1600061136E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.0900000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 8.1800000000E-03
0.0000000000E+00 0.0000000000E+00 4.0818200000E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 1.0000000000E-03
0.0000000000E+00 0.0000000000E+00 4.9900000000E-01
znucl 28.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
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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,
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In this spirit, please find below suggested citations of work written by ABINIT developers,
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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] 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
-
- [3] 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:
-
- [4] 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= 2.1 wall= 2.2
================================================================================
Calculation completed.
.Delivered 7 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.1 wall= 2.2
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