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.Version 10.1.6.2 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_nvhpc23.9-0 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 : Tue 1 Oct 2024.
- ( at 19h39 )
- input file -> /home/sarrautem/abinit/tests/Test_suite/gpu_omp_t29/t29.abi
- output file -> t29.abo
- root for input files -> t29i
- root for output files -> t29o
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 = 1
lnmax = 1 mgfft = 48 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 3016 nfft = 110592 nkpt = 1
================================================================================
P This job should need less than 34.228 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.048 Mbytes ; DEN or POT disk file : 0.846 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 = 1
lnmax = 1 mgfft = 48 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 0
- mband = 1 mffmem = 1 mkmem = 1
mpw = 3016 nfft = 110592 nkpt = 1
================================================================================
P This job should need less than 33.741 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.048 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 8
-
-outvars: echo values of preprocessed input variables --------
acell 2.5000000000E+01 2.5000000000E+01 2.5000000000E+01 Bohr
amu 4.00260200E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 4.00000000E+00 Hartree
- fftalg 512
fockoptmix1 0
fockoptmix2 601
getwfk1 0
getwfk2 -1
- gpu_option 2
istwfk 2
ixc1 11
ixc2 40
jdtset 1 2
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 2.50000000E+04
P mkmem 1
natom 1
nband 1
nbandhf 1
ndtset 2
ngfft 48 48 48
nkpt 1
nkpthf 1
nnsclohf1 0
nnsclohf2 6
nstep1 20
nstep2 40
nsym 48
ntypat 1
occ 2.000000
spgroup 221
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
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-10 Hartree
tolwfr1 1.00000000E-16
tolwfr2 0.00000000E+00
typat 1
usefock1 0
usefock2 1
- useylm 1
znucl 2.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: 8 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3016, }
cutoff_energies: {ecut: 4.0, 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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 25.0000000 0.0000000 0.0000000 G(1)= 0.0400000 0.0000000 0.0000000
R(2)= 0.0000000 25.0000000 0.0000000 G(2)= 0.0000000 0.0400000 0.0000000
R(3)= 0.0000000 0.0000000 25.0000000 G(3)= 0.0000000 0.0000000 0.0400000
Unit cell volume ucvol= 1.5625000E+04 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= 48 48 48
ecut(hartree)= 4.000 => boxcut(ratio)= 2.13258
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/sarrautem/abinit/tests/Pspdir/02he.fakesmooth
- pspatm: opening atomic psp file /home/sarrautem/abinit/tests/Pspdir/02he.fakesmooth
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5000000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 3.14159265
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
6.28318531E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 6031.000 6031.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.4549001164048 -1.455E+00 4.631E-07 2.283E+02
ETOT 2 -1.6301224981895 -1.752E-01 2.705E-08 2.544E+01
ETOT 3 -1.6328202236227 -2.698E-03 5.819E-06 4.344E+00
ETOT 4 -1.6329076666537 -8.744E-05 3.828E-07 2.194E-01
ETOT 5 -1.6329139398634 -6.273E-06 7.541E-09 2.090E-02
ETOT 6 -1.6329150725787 -1.133E-06 3.514E-09 1.499E-03
ETOT 7 -1.6329150750454 -2.467E-09 6.462E-12 3.604E-05
ETOT 8 -1.6329150751622 -1.168E-10 2.474E-13 6.473E-07
ETOT 9 -1.6329150751676 -5.407E-12 1.405E-14 1.732E-07
ETOT 10 -1.6329150751676 -3.730E-14 1.818E-17 3.658E-10
At SCF step 10 max residual= 1.82E-17 < tolwfr= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.90177123E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.90177123E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.90177123E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 25.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 25.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 25.0000000, ]
lattice_lengths: [ 25.00000, 25.00000, 25.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.5625000E+04
convergence: {deltae: -3.730E-14, res2: 3.658E-10, residm: 1.818E-17, diffor: null, }
etotal : -1.63291508E+00
entropy : 0.00000000E+00
fermie : -3.24565174E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.90177123E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.90177123E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.90177123E-06, ]
pressure_GPa: -5.5952E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
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 1.51682062
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.181E-18; max= 18.181E-18
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= 25.000000000000 25.000000000000 25.000000000000 bohr
= 13.229430214750 13.229430214750 13.229430214750 angstroms
prteigrs : about to open file t29o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.32457 Average Vxc (hartree)= -0.00970
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.32457
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.89786107368834E-01
hartree : 9.30533989659078E-01
xc : -6.05142575228951E-01
Ewald energy : -2.26983798358457E-01
psp_core : 4.02123859659494E-04
local_psp : -2.52151092246781E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.63291507516765E+00
total_energy_eV : -4.44338789211675E+01
band_energy : -6.49130348754506E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.90177123E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.90177123E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.90177123E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.5952E-02 GPa]
- sigma(1 1)= 5.59520319E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.59520319E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.59520319E-02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: 8 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3016, }
cutoff_energies: {ecut: 4.0, 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/=0, take file _WFK from output of DATASET 1.
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)= 25.0000000 0.0000000 0.0000000 G(1)= 0.0400000 0.0000000 0.0000000
R(2)= 0.0000000 25.0000000 0.0000000 G(2)= 0.0000000 0.0400000 0.0000000
R(3)= 0.0000000 0.0000000 25.0000000 G(3)= 0.0000000 0.0000000 0.0400000
Unit cell volume ucvol= 1.5625000E+04 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= 48 48 48
ecut(hartree)= 4.000 => boxcut(ratio)= 2.13258
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/sarrautem/abinit/tests/Pspdir/02he.fakesmooth
- pspatm: opening atomic psp file /home/sarrautem/abinit/tests/Pspdir/02he.fakesmooth
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5000000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 3.14159265
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t29o_DS1_WFK.nc
_setup2: Arith. and geom. avg. npw (full set) are 6031.000 6031.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.6057479354121 -1.606E+00 1.537E-11 1.014E-03
ETOT 2 -1.6057481584140 -2.230E-07 2.628E-15 2.032E-04
ETOT 3 -1.6057481940883 -3.567E-08 6.902E-11 5.131E-07
ETOT 4 -1.6057481951440 -1.056E-09 4.896E-13 2.951E-10
ETOT 5 -1.6057481951443 -3.766E-13 5.947E-16 8.039E-11
ETOT 6 -1.6057481951446 -2.709E-13 1.193E-16 1.371E-14
Outer loop step 2 - inner step 6 - frozen Fock etot converged :
for the second time, diff in etot= 2.709E-13 < toldfe= 1.000E-10
ETOT 7 -1.6057850262455 -3.683E-05 1.148E-08 1.414E-04
ETOT 8 -1.6057851014793 -7.523E-08 1.463E-10 2.389E-05
ETOT 9 -1.6057851103285 -8.849E-09 1.894E-11 1.230E-07
ETOT 10 -1.6057851104788 -1.503E-10 5.578E-14 4.447E-10
ETOT 11 -1.6057851104797 -8.704E-13 7.913E-16 5.304E-11
ETOT 12 -1.6057851104799 -1.581E-13 6.816E-17 6.981E-14
Outer loop step 3 - inner step 6 - frozen Fock etot converged :
for the second time, diff in etot= 1.581E-13 < toldfe= 1.000E-10
ETOT 13 -1.6057887975704 -3.687E-06 4.171E-10 4.523E-05
ETOT 14 -1.6057888339685 -3.640E-08 6.229E-11 6.783E-06
ETOT 15 -1.6057888385324 -4.564E-09 1.761E-11 3.110E-08
ETOT 16 -1.6057888385751 -4.268E-11 1.843E-14 9.911E-12
ETOT 17 -1.6057888385751 -2.043E-14 1.306E-18 5.644E-12
Outer loop step 4 - inner step 5 - frozen Fock etot converged :
for the second time, diff in etot= 2.043E-14 < toldfe= 1.000E-10
ETOT 18 -1.6057888854605 -4.689E-08 5.136E-12 1.486E-06
ETOT 19 -1.6057888879240 -2.464E-09 4.336E-13 1.639E-07
ETOT 20 -1.6057888882197 -2.958E-10 1.100E-13 1.925E-11
ETOT 21 -1.6057888882198 -3.064E-14 1.047E-17 2.327E-15
ETOT 22 -1.6057888882198 -2.220E-15 3.866E-21 1.862E-16
Outer loop step 5 - inner step 5 - frozen Fock etot converged :
for the second time, diff in etot= 2.220E-15 < toldfe= 1.000E-10
ETOT 23 -1.6057888902688 -2.049E-09 6.844E-14 9.645E-08
ETOT 24 -1.6057888904349 -1.661E-10 3.025E-14 1.046E-08
ETOT 25 -1.6057888904549 -2.001E-11 7.512E-15 1.590E-13
ETOT 26 -1.6057888904549 0.000E+00 3.902E-19 3.006E-16
Outer loop step 6 - inner step 4 - frozen Fock etot converged :
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-10
ETOT 27 -1.6057888904557 -7.212E-13 1.104E-17 4.173E-12
Outer loop step 7 - inner step 1 - etot converged :
update of Fock operator yields diff in etot= 7.212E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.99320247E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.99320247E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.99320247E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 25.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 25.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 25.0000000, ]
lattice_lengths: [ 25.00000, 25.00000, 25.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.5625000E+04
convergence: {deltae: -7.212E-13, res2: 4.173E-12, residm: 1.104E-17, diffor: null, }
etotal : -1.60578889E+00
entropy : 0.00000000E+00
fermie : -5.12296743E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.99320247E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.99320247E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.99320247E-06, ]
pressure_GPa: -5.8642E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
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 1.52139842
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.041E-18; max= 11.041E-18
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= 25.000000000000 25.000000000000 25.000000000000 bohr
= 13.229430214750 13.229430214750 13.229430214750 angstroms
prteigrs : about to open file t29o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.51230 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.51230
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 7.92490757703640E-01
hartree : 9.34469416369501E-01
xc : 0.00000000000000E+00
Ewald energy : -2.26983798358457E-01
psp_core : 4.02123859659494E-04
local_psp : -2.52631189695060E+00
non_local_psp+x : -5.79855493079402E-01
total_energy : -1.60578889045566E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.02459348535200E+00
Ewald energy : -2.26983798358457E-01
psp_core : 4.02123859659494E-04
xc_dc : -3.54613975273450E-01
total_energy_dc : -1.60578913512425E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.99320247E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.99320247E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.99320247E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.8642E-02 GPa]
- sigma(1 1)= 5.86420315E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.86420315E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.86420315E-02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 2.5000000000E+01 2.5000000000E+01 2.5000000000E+01 Bohr
amu 4.00260200E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 4.00000000E+00 Hartree
etotal1 -1.6329150752E+00
etotal2 -1.6057888905E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
fockoptmix1 0
fockoptmix2 601
getwfk1 0
getwfk2 -1
- gpu_option 2
istwfk 2
ixc1 11
ixc2 40
jdtset 1 2
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 2.50000000E+04
P mkmem 1
natom 1
nband 1
nbandhf 1
ndtset 2
ngfft 48 48 48
nkpt 1
nkpthf 1
nnsclohf1 0
nnsclohf2 6
nstep1 20
nstep2 40
nsym 48
ntypat 1
occ 2.000000
spgroup 221
strten1 1.9017712305E-06 1.9017712305E-06 1.9017712305E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.9932024719E-06 1.9932024719E-06 1.9932024719E-06
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
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-10 Hartree
tolwfr1 1.00000000E-16
tolwfr2 0.00000000E+00
typat 1
usefock1 0
usefock2 1
- useylm 1
znucl 2.00000
================================================================================
- 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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] 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
-
- [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= 3.8 wall= 3.8
================================================================================
Calculation completed.
.Delivered 70 WARNINGs and 10 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.8 wall= 3.8
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