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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_t60/t60.abi
- output file -> t60.abo
- root for input files -> t60i
- root for output files -> t60o
DATASET 1 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 32 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 1
mpw = 164 nfft = 6144 nkpt = 1
================================================================================
P This job should need less than 3.096 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.012 Mbytes ; DEN or POT disk file : 0.049 Mbytes.
================================================================================
DATASET 2 : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 85 nfft = 4096 nkpt = 1
================================================================================
P This job should need less than 2.452 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.033 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 --------
acell1 5.2000000000E+00 5.2000000000E+00 7.7000000000E+00 Bohr
acell2 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.69815390E+01
chkprim1 0
chkprim2 1
ecut 1.00000000E+01 Hartree
- fftalg 512
intxc 1
istwfk 2
jdtset 1 2
kptopt 0
P mkmem 1
natom1 2
natom2 1
nband1 4
nband2 3
ndtset 2
ngfft1 16 16 24
ngfft2 16 16 16
nkpt 1
nstep 8
nsym1 32
nsym2 16
ntypat 1
occ1 2.000000 2.000000 2.000000 0.000000
occ2 2.000000 1.000000 0.000000
occopt 4
rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim2 -2.6000000000E+00 2.6000000000E+00 3.8500000000E+00
2.6000000000E+00 -2.6000000000E+00 3.8500000000E+00
2.6000000000E+00 2.6000000000E+00 -3.8500000000E+00
spgroup1 0
spgroup2 139
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 0 1 0 -1 0 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 -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
-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 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
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 -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
-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 1 0 0 0 -1 0 0 0 -1
symrel2 1 0 0 0 1 0 0 0 1 0 0 -1 1 1 1 0 -1 0
0 0 -1 1 1 1 -1 0 0 0 1 0 1 0 0 -1 -1 -1
0 1 0 1 0 0 0 0 1 1 0 0 0 1 0 -1 -1 -1
1 1 1 0 0 -1 -1 0 0 1 1 1 0 0 -1 0 -1 0
-1 0 0 0 -1 0 0 0 -1 0 0 1 -1 -1 -1 0 1 0
0 0 1 -1 -1 -1 1 0 0 0 -1 0 -1 0 0 1 1 1
0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 1 1 1
-1 -1 -1 0 0 1 1 0 0 -1 -1 -1 0 0 1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
-0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
-0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
-0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
toldfe 1.00000000E-06 Hartree
typat1 1 1
typat2 1
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3758607423E+00 1.3758607423E+00 2.0373322531E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6000000000E+00 2.6000000000E+00 3.8500000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 13.00000
================================================================================
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: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 164, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+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)= 5.2000000 0.0000000 0.0000000 G(1)= 0.1923077 0.0000000 0.0000000
R(2)= 0.0000000 5.2000000 0.0000000 G(2)= 0.0000000 0.1923077 0.0000000
R(3)= 0.0000000 0.0000000 7.7000000 G(3)= 0.0000000 0.0000000 0.1298701
Unit cell volume ucvol= 2.0820800E+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= 16 16 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.16148
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
1.63566886E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 327.000 327.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -4.4581586843408 -4.458E+00 1.341E-03 8.760E-01
ETOT 2 -4.4599078929483 -1.749E-03 1.598E-05 1.897E-02
ETOT 3 -4.4599199273166 -1.203E-05 6.193E-06 5.849E-05
ETOT 4 -4.4599199678400 -4.052E-08 1.297E-07 5.527E-07
ETOT 5 -4.4599199680362 -1.961E-10 4.183E-08 2.925E-09
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.961E-10 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.61778526E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.61778526E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -7.40590306E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.2000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.2000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.7000000, ]
lattice_lengths: [ 5.20000, 5.20000, 7.70000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.0820800E+02
convergence: {deltae: -1.961E-10, res2: 2.925E-09, residm: 4.183E-08, diffor: null, }
etotal : -4.45991997E+00
entropy : 0.00000000E+00
fermie : 3.76059108E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.61778526E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.61778526E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -7.40590306E-03, ]
pressure_GPa: -1.7944E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Al]
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 0.95080843
2 2.00000 0.95080843
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.459E-09; max= 41.835E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 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 1.37586074233400 1.37586074233400 2.03733225307150
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= 5.200000000000 5.200000000000 7.700000000000 bohr
= 2.751721484668 2.751721484668 4.074664506143 angstroms
prteigrs : about to open file t60o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.37606 Average Vxc (hartree)= -0.35154
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.13020 0.16568 0.21341 0.50481
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.48052206147166E+00
hartree : 5.58469251418126E-03
xc : -1.63322266153174E+00
Ewald energy : -5.52553923046581E+00
psp_core : 7.85593667575723E-02
local_psp : 1.82577809863909E-01
non_local_psp : 9.51597993354041E-01
internal : -4.45991996803618E+00
'-kT*entropy' : 9.86802878370854E-16
total_energy : -4.45991996803618E+00
total_energy_eV : -1.21360594235112E+02
band_energy : 4.97780876439525E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.61778526E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.61778526E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -7.40590306E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7944E+01 GPa]
- sigma(1 1)= 1.35859910E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.35859910E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.17889154E+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: 1, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 85, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+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)= -2.6000000 2.6000000 3.8500000 G(1)= 0.0000000 0.1923077 0.1298701
R(2)= 2.6000000 -2.6000000 3.8500000 G(2)= 0.1923077 0.0000000 0.1298701
R(3)= 2.6000000 2.6000000 -3.8500000 G(3)= 0.1923077 0.1923077 0.0000000
Unit cell volume ucvol= 1.0410400E+02 bohr^3
Angles (23,13,12)= 1.21532213E+02 1.21532213E+02 8.73660035E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.11346
4.08917216E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 169.000 169.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.9742384513802 -1.974E+00 2.515E-03 1.208E+00
ETOT 2 -1.9766479284653 -2.409E-03 8.840E-05 1.569E-01
ETOT 3 -1.9769363621371 -2.884E-04 8.404E-06 7.487E-02
ETOT 4 -1.9772287987714 -2.924E-04 3.177E-05 1.887E-03
ETOT 5 -1.9772749637115 -4.616E-05 1.719E-06 7.121E-05
ETOT 6 -1.9772880789890 -1.312E-05 3.953E-06 5.126E-06
ETOT 7 -1.9772923040801 -4.225E-06 1.859E-07 1.889E-06
ETOT 8 -1.9772936208994 -1.317E-06 4.075E-07 1.088E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.79177215E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.79177215E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.87909076E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum energy difference= 1.317E-06 exceeds toldfe= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ -2.6000000, 2.6000000, 3.8500000, ]
- [ 2.6000000, -2.6000000, 3.8500000, ]
- [ 2.6000000, 2.6000000, -3.8500000, ]
lattice_lengths: [ 5.32377, 5.32377, 5.32377, ]
lattice_angles: [121.532, 121.532, 87.366, ] # degrees, (23, 13, 12)
lattice_volume: 1.0410400E+02
convergence: {deltae: -1.317E-06, res2: 1.088E-07, residm: 4.075E-07, diffor: null, }
etotal : -1.97729362E+00
entropy : 0.00000000E+00
fermie : 7.74359684E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.79177215E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.79177215E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.87909076E-03, ]
pressure_GPa: 1.1841E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 1.00729826
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.585E-08; max= 40.755E-08
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= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t60o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.77436 Average Vxc (hartree)= -0.34610
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.12522 0.77407 0.78069
occupation numbers for kpt# 1
2.00000 0.88997 0.11003
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.17723839525755E+00
hartree : 3.02381031728906E-02
xc : -8.42983668785227E-01
Ewald energy : -2.76276961523298E+00
psp_core : 3.92796833787862E-02
local_psp : 7.31649908711619E-02
non_local_psp : 3.12266042108912E-01
internal : -1.97356606922890E+00
'-kT*entropy' : -3.72755167051528E-03
total_energy : -1.97729362089942E+00
total_energy_eV : -5.38048957222234E+01
band_energy : 5.24365655962631E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.79177215E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.79177215E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.87909076E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.1841E+00 GPa]
- sigma(1 1)= 2.58662823E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.58662823E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.52847495E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 5.2000000000E+00 5.2000000000E+00 7.7000000000E+00 Bohr
acell2 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.69815390E+01
chkprim1 0
chkprim2 1
ecut 1.00000000E+01 Hartree
etotal1 -4.4599199680E+00
etotal2 -1.9772936209E+00
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 -0.0000000000E+00
- fftalg 512
intxc 1
istwfk 2
jdtset 1 2
kptopt 0
P mkmem 1
natom1 2
natom2 1
nband1 4
nband2 3
ndtset 2
ngfft1 16 16 24
ngfft2 16 16 16
nkpt 1
nstep 8
nsym1 32
nsym2 16
ntypat 1
occ1 2.000000 2.000000 2.000000 0.000000
occ2 2.000000 0.889967 0.110033
occopt 4
rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim2 -2.6000000000E+00 2.6000000000E+00 3.8500000000E+00
2.6000000000E+00 -2.6000000000E+00 3.8500000000E+00
2.6000000000E+00 2.6000000000E+00 -3.8500000000E+00
spgroup1 0
spgroup2 139
strten1 4.6177852596E-03 4.6177852596E-03 -7.4059030625E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 8.7917721512E-04 8.7917721512E-04 -1.8790907586E-03
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 0 1 0 -1 0 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 -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
-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 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
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 -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
-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 1 0 0 0 -1 0 0 0 -1
symrel2 1 0 0 0 1 0 0 0 1 0 0 -1 1 1 1 0 -1 0
0 0 -1 1 1 1 -1 0 0 0 1 0 1 0 0 -1 -1 -1
0 1 0 1 0 0 0 0 1 1 0 0 0 1 0 -1 -1 -1
1 1 1 0 0 -1 -1 0 0 1 1 1 0 0 -1 0 -1 0
-1 0 0 0 -1 0 0 0 -1 0 0 1 -1 -1 -1 0 1 0
0 0 1 -1 -1 -1 1 0 0 0 -1 0 -1 0 0 1 1 1
0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 1 1 1
-1 -1 -1 0 0 1 1 0 0 -1 -1 -1 0 0 1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
-0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
-0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
-0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
toldfe 1.00000000E-06 Hartree
typat1 1 1
typat2 1
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3758607423E+00 1.3758607423E+00 2.0373322531E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6000000000E+00 2.6000000000E+00 3.8500000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 13.00000
================================================================================
- 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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [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= 0.7 wall= 0.7
================================================================================
Calculation completed.
.Delivered 8 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.7 wall= 0.7
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