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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t50/t50.abi
- output file -> t50.abo
- root for input files -> t50i
- root for output files -> t50o
DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 752 nfft = 27000 nkpt = 1
================================================================================
P This job should need less than 8.692 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 752 nfft = 27000 nkpt = 1
================================================================================
P This job should need less than 12.835 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.048 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
================================================================================
DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 752 nfft = 27000 nkpt = 1
================================================================================
P This job should need less than 12.835 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.048 Mbytes ; DEN or POT disk file : 0.414 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 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 6.94100000E+00
bs_loband1 0
bs_loband2 0 0
bs_loband3 0 0
ecut 1.00000000E+01 Hartree
- fftalg 512
istwfk 2
ixc 7
jdtset 1 2 3
kptopt 0
P mkmem 1
natom 1
nband1 2
nband2 2 2
nband3 2 2
ndtset 3
ngfft 30 30 30
nkpt 1
nspden1 1
nspden2 2
nspden3 2
nsppol1 1
nsppol2 2
nsppol3 2
nstep 20
nsym 48
ntypat 1
occ1 2.000000 1.000000
occ2 1.000000 1.000000
1.000000 0.000000
occ3 1.000000 1.000000
1.000000 0.000000
occopt 2
prtelf1 1
prtelf2 1
prtelf3 2
so_psp 0
spgroup 221
spinat1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
spinat3 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
symrel 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 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
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
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 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
toldfe 1.00000000E-07 Hartree
typat 1
znucl 3.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== 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: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 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= 30 30 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/03li.pspfhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/03li.pspfhi
- Li, fhi98PP: TM-type, LDA PedewWang, l = 2 local
- 3.00000 3.00000 1023 znucl, zion, pspdat
6 7 2 2 433 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.80000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm : epsatm= 0.69307674
--- l ekb(1:nproj) -->
0 -5.775081
1 -1.038282
pspatm: atomic psp has been read and splines computed
2.07923023E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.9087045284736 -5.909E+00 2.022E-04 3.532E+02
ETOT 2 -6.0184440769187 -1.097E-01 1.845E-07 7.563E+01
ETOT 3 -6.0242386811373 -5.795E-03 1.557E-05 2.583E+01
ETOT 4 -6.0281344831341 -3.896E-03 6.775E-06 2.504E+00
ETOT 5 -6.0285066529428 -3.722E-04 2.129E-06 2.500E-01
ETOT 6 -6.0285331790543 -2.653E-05 8.119E-09 2.366E-02
ETOT 7 -6.0285353006121 -2.122E-06 9.778E-10 5.428E-04
ETOT 8 -6.0285353294241 -2.881E-08 1.826E-11 1.264E-05
ETOT 9 -6.0285353300039 -5.798E-10 6.708E-12 2.092E-07
At SCF step 9, etot is converged :
for the second time, diff in etot= 5.798E-10 < toldfe= 1.000E-07
Compute ELF
--------------------------------------------------------------------------------
Compute kinetic energy density
Compute gradient of the electron density
Electron Localization Function (ELF) [min:0;max:1]
) Maximum= 1.0000E+00 at reduced coord. 0.5000 0.5000 0.5000
) Minimum= 1.5384E-03 at reduced coord. 0.1667 0.1667 0.0333
Integrated= 3.8016E+02
--------------------------------------------------------------------------------
End of ELF section
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.65102535E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.65102535E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.65102535E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -5.798E-10, res2: 2.092E-07, residm: 6.708E-12, diffor: null, }
etotal : -6.02853533E+00
entropy : 0.00000000E+00
fermie : -1.11175187E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.65102535E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.65102535E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.65102535E-04, ]
pressure_GPa: -2.5452E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
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 2.01097706
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 66.955E-13; max= 67.081E-13
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= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.11118 Average Vxc (hartree)= -0.13313
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.55541 -0.11118
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.72624023824677E+00
hartree : 1.92980762041173E+00
xc : -1.28130507584239E+00
Ewald energy : -1.27678386576628E+00
psp_core : 2.07923022610408E-03
local_psp : -8.03047552913576E+00
non_local_psp : -1.09809794814406E+00
total_energy : -6.02853533000387E+00
total_energy_eV : -1.64044788978307E+02
band_energy : -3.22199780522557E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.65102535E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.65102535E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.65102535E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.5452E+01 GPa]
- sigma(1 1)= 2.54521910E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.54521910E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.54521910E+01 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: 2, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 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= 30 30 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.5749830317503 -5.575E+00 3.321E-03 1.178E+03
ETOT 2 -6.0264243341410 -4.514E-01 1.492E-05 1.502E+02
ETOT 3 -6.0325047620121 -6.080E-03 7.950E-05 5.280E+01
ETOT 4 -6.0356985084315 -3.194E-03 2.902E-05 8.364E+00
ETOT 5 -6.0364792903287 -7.808E-04 1.313E-06 7.325E-01
ETOT 6 -6.0365459450990 -6.665E-05 3.538E-07 1.158E-01
ETOT 7 -6.0365577706144 -1.183E-05 1.951E-08 1.371E-02
ETOT 8 -6.0365589863930 -1.216E-06 7.905E-10 2.926E-03
ETOT 9 -6.0365591768050 -1.904E-07 5.593E-10 2.289E-04
ETOT 10 -6.0365591889305 -1.213E-08 4.422E-11 7.842E-06
ETOT 11 -6.0365591893879 -4.575E-10 6.755E-13 2.487E-07
At SCF step 11, etot is converged :
for the second time, diff in etot= 4.575E-10 < toldfe= 1.000E-07
Compute ELF
--------------------------------------------------------------------------------
Compute kinetic energy density
Compute gradient of the electron density
Electron Localization Function (ELF) [min:0;max:1]
) Maximum= 1.0000E+00 at reduced coord. 0.5000 0.5000 0.5000
) Minimum= 1.5846E-03 at reduced coord. 0.1667 0.1667 0.0333
Integrated= 3.7786E+02
Spin up ELF [min:0;max:1]
) Maximum= 1.0000E+00 at reduced coord. 0.5000 0.5000 0.5000
) Minimum= 9.7140E-03 at reduced coord. 0.1667 0.1667 0.0000
Integrated= 6.6872E+02
--------------------------------------------------------------------------------
End of ELF section
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.68473863E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.68473863E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.68473863E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -4.575E-10, res2: 2.487E-07, residm: 6.755E-13, diffor: null, }
etotal : -6.03655919E+00
entropy : 0.00000000E+00
fermie : -1.23258507E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.68473863E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.68473863E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.68473863E-04, ]
pressure_GPa: -2.5551E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 1.027684 0.983732 2.011416 0.043953
---------------------------------------------------------------------
Sum: 1.027684 0.983732 2.011416 0.043953
Total magnetization (from the atomic spheres): 0.043953
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.158E-14; max= 67.546E-14
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= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.12326 Average Vxc (hartree)= -0.12567
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.55625 -0.12326
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.55252 -0.08379
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.72813438246749E+00
hartree : 1.93194427610122E+00
xc : -1.28977227888281E+00
Ewald energy : -1.27678386576628E+00
psp_core : 2.07923022610408E-03
local_psp : -8.03386621243170E+00
non_local_psp : -1.09829472110196E+00
total_energy : -6.03655918938794E+00
total_energy_eV : -1.64263129296046E+02
band_energy : -3.23202764728559E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.68473863E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.68473863E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.68473863E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.5551E+01 GPa]
- sigma(1 1)= 2.55513789E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.55513789E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.55513789E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 1, mband: 2, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 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= 30 30 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.5749830317503 -5.575E+00 3.321E-03 1.178E+03
ETOT 2 -6.0264243341410 -4.514E-01 1.492E-05 1.502E+02
ETOT 3 -6.0325047620121 -6.080E-03 7.950E-05 5.280E+01
ETOT 4 -6.0356985084315 -3.194E-03 2.902E-05 8.364E+00
ETOT 5 -6.0364792903287 -7.808E-04 1.313E-06 7.325E-01
ETOT 6 -6.0365459450990 -6.665E-05 3.538E-07 1.158E-01
ETOT 7 -6.0365577706144 -1.183E-05 1.951E-08 1.371E-02
ETOT 8 -6.0365589863930 -1.216E-06 7.905E-10 2.926E-03
ETOT 9 -6.0365591768050 -1.904E-07 5.593E-10 2.289E-04
ETOT 10 -6.0365591889305 -1.213E-08 4.422E-11 7.842E-06
ETOT 11 -6.0365591893879 -4.575E-10 6.755E-13 2.487E-07
At SCF step 11, etot is converged :
for the second time, diff in etot= 4.575E-10 < toldfe= 1.000E-07
Compute ELF
--------------------------------------------------------------------------------
Compute kinetic energy density
Compute gradient of the electron density
Electron Localization Function (ELF) [min:0;max:1]
) Maximum= 1.0000E+00 at reduced coord. 0.5000 0.5000 0.5000
) Minimum= 1.0227E-02 at reduced coord. 0.1667 0.1667 0.0000
Integrated= 6.7180E+02
Spin up ELF [min:0;max:1]
) Maximum= 1.0000E+00 at reduced coord. 0.5000 0.5000 0.5000
) Minimum= 9.7140E-03 at reduced coord. 0.1667 0.1667 0.0000
Integrated= 6.6872E+02
--------------------------------------------------------------------------------
End of ELF section
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.68473863E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.68473863E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.68473863E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -4.575E-10, res2: 2.487E-07, residm: 6.755E-13, diffor: null, }
etotal : -6.03655919E+00
entropy : 0.00000000E+00
fermie : -1.23258507E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.68473863E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.68473863E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.68473863E-04, ]
pressure_GPa: -2.5551E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 1.027684 0.983732 2.011416 0.043953
---------------------------------------------------------------------
Sum: 1.027684 0.983732 2.011416 0.043953
Total magnetization (from the atomic spheres): 0.043953
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.158E-14; max= 67.546E-14
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= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t50o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.12326 Average Vxc (hartree)= -0.12567
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.55625 -0.12326
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.55252 -0.08379
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 3.72813438246749E+00
hartree : 1.93194427610122E+00
xc : -1.28977227888281E+00
Ewald energy : -1.27678386576628E+00
psp_core : 2.07923022610408E-03
local_psp : -8.03386621243170E+00
non_local_psp : -1.09829472110196E+00
total_energy : -6.03655918938794E+00
total_energy_eV : -1.64263129296046E+02
band_energy : -3.23202764728559E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.68473863E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.68473863E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.68473863E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.5551E+01 GPa]
- sigma(1 1)= 2.55513789E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.55513789E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.55513789E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 6.94100000E+00
bs_loband1 0
bs_loband2 0 0
bs_loband3 0 0
ecut 1.00000000E+01 Hartree
etotal1 -6.0285353300E+00
etotal2 -6.0365591894E+00
etotal3 -6.0365591894E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
istwfk 2
ixc 7
jdtset 1 2 3
kptopt 0
P mkmem 1
natom 1
nband1 2
nband2 2 2
nband3 2 2
ndtset 3
ngfft 30 30 30
nkpt 1
nspden1 1
nspden2 2
nspden3 2
nsppol1 1
nsppol2 2
nsppol3 2
nstep 20
nsym 48
ntypat 1
occ1 2.000000 1.000000
occ2 1.000000 1.000000
1.000000 0.000000
occ3 1.000000 1.000000
1.000000 0.000000
occopt 2
prtelf1 1
prtelf2 1
prtelf3 2
so_psp 0
spgroup 221
spinat1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat2 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
spinat3 0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
strten1 8.6510253460E-04 8.6510253460E-04 8.6510253460E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 8.6847386330E-04 8.6847386330E-04 8.6847386330E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 8.6847386330E-04 8.6847386330E-04 8.6847386330E-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 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 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
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
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 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
toldfe 1.00000000E-07 Hartree
typat 1
znucl 3.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
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to read papers enabling them to understand the theoretical formalism and details
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-
- [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= 1.1 wall= 2.0
================================================================================
Calculation completed.
.Delivered 34 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.1 wall= 2.0
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