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.Version 10.1.4.1 of ABINIT, released Jun 2024.
.(MPI version, prepared for a x86_64_linux_gnu14.2 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 : Mon 19 Aug 2024.
- ( at 10h26 )
- input file -> /home/bruneval/devel/abinit-cc4s/tests/Test_suite/gwr_t11/t11.abi
- output file -> t11.abo
- root for input files -> t11i
- root for output files -> t11o
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 45 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 0
- mband = 2 mffmem = 1 mkmem = 1
mpw = 4337 nfft = 91125 nkpt = 1
================================================================================
P This job should need less than 26.364 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.134 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 45 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 0
- mband = 24 mffmem = 1 mkmem = 1
mpw = 4337 nfft = 91125 nkpt = 1
================================================================================
P This job should need less than 27.840 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.590 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 45 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 0
- mband = 20 mffmem = 1 mkmem = 1
mpw = 4337 nfft = 91125 nkpt = 1
================================================================================
P This job should need less than 27.570 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.326 Mbytes ; DEN or POT disk file : 0.697 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 1.00794000E+00
ecut 2.00000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 2.00000000E+01 Hartree
enunit 2
- fftalg 512
getden1 0
getden2 0
getden3 1
gw_icutcoul 0
icutcoul 0
istwfk 1
ixc 40
jdtset 1 2 3
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.00000000E+01
P mkmem 1
natom 2
nband1 2
nband2 24
nband3 20
nbandhf 1
ndtset 3
ngfft 45 45 45
nkpt 1
nkpthf 1
nnsclo1 0
nnsclo2 12
nnsclo3 0
nstep1 20
nstep2 1
nstep3 30
nsym 1
ntypat 1
occ1 2.000000 0.000000
occ2 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 6
rcut 5.00000000E+00 Bohr
spgroup 1
toldfe1 1.00000000E-06 Hartree
toldfe2 1.00000000E-12 Hartree
toldfe3 0.00000000E+00 Hartree
typat 1 1
usefock 1
xangst 5.0000000000E+00 5.0000000000E+00 4.6500000000E+00
5.0000000000E+00 5.0000000000E+00 5.3500000000E+00
xcart 9.4486306644E+00 9.4486306644E+00 8.7872265179E+00
9.4486306644E+00 9.4486306644E+00 1.0110034811E+01
xred 9.4486306644E-01 9.4486306644E-01 8.7872265179E-01
9.4486306644E-01 9.4486306644E-01 1.0110034811E+00
znucl 1.00000
================================================================================
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: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4337, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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:
Hartree-Fock with mixing coefficient alpha=1
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= 45 45 45
ecut(hartree)= 20.000 => boxcut(ratio)= 2.18561
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/bruneval/devel/abinit-cc4s/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/H.psp8
- pspatm: opening atomic psp file /home/bruneval/devel/abinit-cc4s/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/H.psp8
- H ONCVPSP-3.2.3.1 r_core= 1.00957 0.70586
- 1.00000 1.00000 170501 znucl, zion, pspdat
8 11 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 1
extension_switch 1
pspatm : epsatm= 0.36235122
--- l ekb(1:nproj) -->
0 -1.701123 -0.534484
1 -0.503321
pspatm: atomic psp has been read and splines computed
1.44940486E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 4337.000 4337.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.53924609436863 -5.392E-01 1.119E-03 4.744E+02
ETOT 2 -1.0366298563351 -4.974E-01 3.568E-07 5.016E+01
ETOT 3 -1.1234223683547 -8.679E-02 3.956E-04 4.758E+01
ETOT 4 -1.1381941826025 -1.477E-02 5.314E-05 2.692E+01
ETOT 5 -1.1400197399685 -1.826E-03 1.918E-05 1.625E+00
ETOT 6 -1.1402006932824 -1.810E-04 8.743E-06 2.047E-01
ETOT 7 -1.1402386666120 -3.797E-05 9.770E-07 1.699E-01
ETOT 8 -1.1402509552934 -1.229E-05 3.891E-07 4.078E-03
ETOT 9 -1.1402558114801 -4.856E-06 7.748E-08 6.899E-04
ETOT 10 -1.1402566524729 -8.410E-07 6.695E-09 1.605E-04
ETOT 11 -1.1402567270893 -7.462E-08 2.651E-10 5.303E-05
At SCF step 11, etot is converged :
for the second time, diff in etot= 7.462E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.69318512E-04 sigma(3 2)= -6.59313958E-09
sigma(2 2)= 2.69317805E-04 sigma(3 1)= -6.51740889E-09
sigma(3 3)= 2.29765124E-04 sigma(2 1)= -6.01349721E-09
--- !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: -7.462E-08, res2: 5.303E-05, residm: 2.651E-10, diffor: null, }
etotal : -1.14025673E+00
entropy : 0.00000000E+00
fermie : -6.18408050E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.69318512E-04, -6.01349721E-09, -6.51740889E-09, ]
- [ -6.01349721E-09, 2.69317805E-04, -6.59313958E-09, ]
- [ -6.51740889E-09, -6.59313958E-09, 2.29765124E-04, ]
pressure_GPa: -7.5357E+00
xred :
- [ 9.4486E-01, 9.4486E-01, 8.7872E-01, H]
- [ 9.4486E-01, 9.4486E-01, 1.0110E+00, H]
cartesian_forces: # hartree/bohr
- [ 2.52778499E-06, 2.52698710E-06, -4.22944705E-02, ]
- [ -2.52778499E-06, -2.52698710E-06, 4.22944705E-02, ]
force_length_stats: {min: 4.22944707E-02, max: 4.22944707E-02, mean: 4.22944707E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.52431698
2 2.00000 1.52669567
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.719E-11; max= 26.509E-11
reduced coordinates (array xred) for 2 atoms
0.944863066443 0.944863066443 0.878722651792
0.944863066443 0.944863066443 1.011003481094
rms dE/dt= 2.4419E-01; max dE/dt= 4.2339E-01; dE/dt below (all hartree)
1 0.000418908614 0.000444129893 0.423391978282
2 0.000469464314 0.000494669635 -0.422497432106
cartesian coordinates (angstrom) at end:
1 5.00000000000000 5.00000000000000 4.65000000000000
2 5.00000000000000 5.00000000000000 5.35000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000252778499 0.00000252698710 -0.04229447051944
2 -0.00000252778499 -0.00000252698710 0.04229447051944
frms,max,avg= 2.4418724E-02 4.2294471E-02 -4.442E-05 -4.694E-05 -4.473E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00012998391943 0.00012994289022 -2.17486893573250
2 -0.00012998391943 -0.00012994289022 2.17486893573250
frms,max,avg= 1.2556612E+00 2.1748689E+00 -2.284E-03 -2.414E-03 -2.300E-03 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t11o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.61841 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.61841 0.03996
Fermi (or HOMO) energy (eV) = -16.82774 Average Vxc (eV)= 0.00000
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-16.82774 1.08730
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.11268398343938E+00
hartree : 1.00590312892385E+00
xc : 0.00000000000000E+00
Ewald energy : 4.37758075208796E-01
psp_core : 0.00000000000000E+00
local_psp : -2.83085921073270E+00
non_local_psp+x : -8.65742703928635E-01
total_energy : -1.14025672708931E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.23681610074635E+00
Ewald energy : 4.37758075208796E-01
psp_core : 0.00000000000000E+00
xc_dc : -3.41347717384576E-01
total_energy_dc : -1.14040574292213E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.69318512E-04 sigma(3 2)= -6.59313958E-09
sigma(2 2)= 2.69317805E-04 sigma(3 1)= -6.51740889E-09
sigma(3 3)= 2.29765124E-04 sigma(2 1)= -6.01349721E-09
-Cartesian components of stress tensor (GPa) [Pressure= -7.5357E+00 GPa]
- sigma(1 1)= 7.92362284E+00 sigma(3 2)= -1.93976831E-04
- sigma(2 2)= 7.92360205E+00 sigma(3 1)= -1.91748757E-04
- sigma(3 3)= 6.75992220E+00 sigma(2 1)= -1.76923166E-04
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4337, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename: getwfk from: t11o_DS1_WFK
Exchange-correlation functional for the present dataset will be:
Hartree-Fock with mixing coefficient alpha=1
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= 45 45 45
ecut(hartree)= 20.000 => boxcut(ratio)= 2.18561
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t11o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 4337.000 4337.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.1402567471421 -1.140E+00 1.072E-07 2.774E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.69349605E-04 sigma(3 2)= -1.52388154E-09
sigma(2 2)= 2.69349443E-04 sigma(3 1)= -1.40908803E-09
sigma(3 3)= 2.29755189E-04 sigma(2 1)= -1.29465484E-09
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum energy difference= 1.140E+00 exceeds toldfe= 1.000E-12
--- !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: -1.140E+00, res2: 2.774E-05, residm: 1.072E-07, diffor: null, }
etotal : -1.14025675E+00
entropy : 0.00000000E+00
fermie : -6.18332271E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.69349605E-04, -1.29465484E-09, -1.40908803E-09, ]
- [ -1.29465484E-09, 2.69349443E-04, -1.52388154E-09, ]
- [ -1.40908803E-09, -1.52388154E-09, 2.29755189E-04, ]
pressure_GPa: -7.5362E+00
xred :
- [ 9.4486E-01, 9.4486E-01, 8.7872E-01, H]
- [ 9.4486E-01, 9.4486E-01, 1.0110E+00, H]
cartesian_forces: # hartree/bohr
- [ 7.02735793E-07, 7.44360953E-07, -4.22973182E-02, ]
- [ -7.02735793E-07, -7.44360953E-07, 4.22973182E-02, ]
force_length_stats: {min: 4.22973182E-02, max: 4.22973182E-02, mean: 4.22973182E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.52423302
2 2.00000 1.52667960
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 85.478E-10; max= 10.724E-08
reduced coordinates (array xred) for 2 atoms
0.944863066443 0.944863066443 0.878722651792
0.944863066443 0.944863066443 1.011003481094
rms dE/dt= 2.4420E-01; max dE/dt= 4.2335E-01; dE/dt below (all hartree)
1 0.000248176953 0.000261909689 0.423354276925
2 0.000262231669 0.000276796908 -0.422592087054
cartesian coordinates (angstrom) at end:
1 5.00000000000000 5.00000000000000 4.65000000000000
2 5.00000000000000 5.00000000000000 5.35000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000070273579 0.00000074436095 -0.04229731819895
2 -0.00000070273579 -0.00000074436095 0.04229731819895
frms,max,avg= 2.4420368E-02 4.2297318E-02 -2.552E-05 -2.694E-05 -3.811E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00003613612437 0.00003827657598 -2.17501536928818
2 -0.00003613612437 -0.00003827657598 2.17501536928818
frms,max,avg= 1.2557457E+00 2.1750154E+00 -1.312E-03 -1.385E-03 -1.960E-03 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t11o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.61833 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.61833 0.03996 0.16595 0.18243 0.18288 0.20446 0.21140 0.27647
0.35227 0.38202 0.38228 0.38297 0.38455 0.38486 0.40549 0.40557
0.40941 0.41043 0.41157 0.54482 0.57040 0.57610 0.59134 0.59380
Fermi (or HOMO) energy (eV) = -16.82568 Average Vxc (eV)= 0.00000
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-16.82568 1.08728 4.51580 4.96420 4.97629 5.56377 5.75257 7.52306
9.58571 10.39518 10.40229 10.42119 10.46427 10.47251 11.03398 11.03620
11.14058 11.16840 11.19942 14.82533 15.52130 15.67643 16.09126 16.15807
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.11260131377047E+00
hartree : 1.00584649296928E+00
xc : 0.00000000000000E+00
Ewald energy : 4.37758075208796E-01
psp_core : 0.00000000000000E+00
local_psp : -2.83075985755661E+00
non_local_psp+x : -8.65702771533996E-01
total_energy : -1.14025674714207E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.23666454262636E+00
Ewald energy : 4.37758075208796E-01
psp_core : 0.00000000000000E+00
xc_dc : -3.41293650906202E-01
total_energy_dc : -1.14020011832376E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.69349605E-04 sigma(3 2)= -1.52388154E-09
sigma(2 2)= 2.69349443E-04 sigma(3 1)= -1.40908803E-09
sigma(3 3)= 2.29755189E-04 sigma(2 1)= -1.29465484E-09
-Cartesian components of stress tensor (GPa) [Pressure= -7.5362E+00 GPa]
- sigma(1 1)= 7.92453764E+00 sigma(3 2)= -4.48341352E-05
- sigma(2 2)= 7.92453289E+00 sigma(3 1)= -4.14567941E-05
- sigma(3 3)= 6.75962990E+00 sigma(2 1)= -3.80900541E-05
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4337, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 6, }
...
mkfilename: getwfk from: t11o_DS2_WFK
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
Hartree-Fock with mixing coefficient alpha=1
.Using double precision arithmetic; gwpc = 8
- Reading GS density from: t11o_DS1_DEN
--------------------------------------------------------------------------------
Total charge density [el/Bohr^3]
) Maximum= 3.0355E-01 at reduced coord. 0.9556 0.9556 0.9111
) Minimum= 0.0000E+00 at reduced coord. 0.4444 0.4444 0.3556
Integrated= 2.0000E+00
Writing Eigenenergies metadata to file: t11o_DS3_EigenEnergies.yaml
Writing Eigenenergies to file: t11o_DS3_EigenEnergies.elements
- Reading HYBRID orbitals from WFK file: t11o_DS2_WFK
==== Info on the ugb_t object ====
--- !ugb_t
iteration_state: {dtset: 3, }
istwf_k: 1
nspinor: 1
npw_k: 4337
nband_k: 20
my_bstart: 1
my_bstop: 20
my_nband: 20
...
setmesh: FFT mesh size selected = 45x 45x 45
total number of points = 91125
Computing oscilator matrix elements for CC4S.
Writing Gridvectors metadata to file: t11o_DS3_GridVectors.yaml
Writing CoulombVertex metadata to file: t11o_DS3_CoulombVertex.yaml
Writing CoulombPotential metadata to file: t11o_DS3_CoulombPotential.yaml
Writing CoulombPotential data to file: t11o_DS3_CoulombPotential.elements
Writing CoulombVertex data to file: t11o_DS3_CoulombVertex.elements
Reading norm of Coulomb vertex for testing purposes with ng: 4
List of g-vectors in the Coulomb vertex:
1 : [0, 0, 0]
2 : [1, 0, 0]
3 : [-1, 0, 0]
4 : [0, 1, 0]
For band1: 1 , band2: 1
3.96333E-01 2.17092E-01 2.17092E-01 2.17092E-01
For band1: 1 , band2: 2
0.00000E+00 2.77686E-02 2.77685E-02 2.77686E-02
For band1: 1 , band2: 3
0.00000E+00 6.68583E-04 8.08973E-04 6.54499E-04
For band1: 1 , band2: 4
0.00000E+00 6.44196E-02 6.43232E-02 2.37135E-02
For band1: 1 , band2: 5
0.00000E+00 2.37486E-02 2.39378E-02 6.40278E-02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00794000E+00
ecut 2.00000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 0.00000000E+00 Hartree
ecuteps3 2.00000000E+01 Hartree
enunit 2
etotal1 -1.1402567271E+00
etotal2 -1.1402567471E+00
etotal3 0.0000000000E+00
fcart1 2.5277849887E-06 2.5269870977E-06 -4.2294470519E-02
-2.5277849887E-06 -2.5269870977E-06 4.2294470519E-02
fcart2 7.0273579322E-07 7.4436095325E-07 -4.2297318199E-02
-7.0273579322E-07 -7.4436095325E-07 4.2297318199E-02
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 0
getden3 1
gw_icutcoul 0
icutcoul 0
istwfk 1
ixc 40
jdtset 1 2 3
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.00000000E+01
P mkmem 1
natom 2
nband1 2
nband2 24
nband3 20
nbandhf 1
ndtset 3
ngfft 45 45 45
nkpt 1
nkpthf 1
nnsclo1 0
nnsclo2 12
nnsclo3 0
nstep1 20
nstep2 1
nstep3 30
nsym 1
ntypat 1
occ1 2.000000 0.000000
occ2 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ3 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 0
optdriver3 6
rcut 5.00000000E+00 Bohr
spgroup 1
strten1 2.6931851167E-04 2.6931780499E-04 2.2976512425E-04
-6.5931395811E-09 -6.5174088898E-09 -6.0134972123E-09
strten2 2.6934960509E-04 2.6934944350E-04 2.2975518912E-04
-1.5238815374E-09 -1.4090880296E-09 -1.2946548437E-09
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
toldfe1 1.00000000E-06 Hartree
toldfe2 1.00000000E-12 Hartree
toldfe3 0.00000000E+00 Hartree
typat 1 1
usefock 1
xangst 5.0000000000E+00 5.0000000000E+00 4.6500000000E+00
5.0000000000E+00 5.0000000000E+00 5.3500000000E+00
xcart 9.4486306644E+00 9.4486306644E+00 8.7872265179E+00
9.4486306644E+00 9.4486306644E+00 1.0110034811E+01
xred 9.4486306644E-01 9.4486306644E-01 8.7872265179E-01
9.4486306644E-01 9.4486306644E-01 1.0110034811E+00
znucl 1.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- 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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 2.2 wall= 2.2
================================================================================
Calculation completed.
.Delivered 19 WARNINGs and 13 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.2 wall= 2.2
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