scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v5/Refs/t59.abo

778 lines
38 KiB
Plaintext
Raw Permalink Blame History

.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_t59/t59.abi
- output file -> t59.abo
- root for input files -> t59i
- root for output files -> t59o
DATASET 1 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 3
mpw = 651 nfft = 12288 nkpt = 3
================================================================================
P This job should need less than 5.265 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.096 Mbytes.
================================================================================
DATASET 2 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 3
mpw = 651 nfft = 12288 nkpt = 3
================================================================================
P This job should need less than 5.265 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.096 Mbytes.
================================================================================
DATASET 3 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 3
mpw = 651 nfft = 12288 nkpt = 3
================================================================================
P This job should need less than 5.265 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.091 Mbytes ; DEN or POT disk file : 0.096 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 7.4000000000E+00 7.4000000000E+00 2.2200000000E+01 Bohr
amu 2.29897680E+01
diemac 7.00000000E+00
diemix 7.00000000E-01
ecut 5.00000000E+00 Hartree
- fftalg 512
jdtset 1 2 3
jellslab 1
kpt 1.25000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 3.75000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 2
kptrlen 2.96000000E+01
P mkmem 3
natom 1
nband 3
ndtset 3
ngfft 16 16 48
nkpt 3
nsym 8
ntypat 1
occ 2.000000 1.883080 0.000000
2.000000 1.883080 0.000000
2.000000 1.883080 0.000000
occopt 4
prtden 0
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
slabwsrad 2.56000000E+00
slabzbeg 7.40000000E+00
slabzend 1.11000000E+01
spgroup 99
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
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
toldfe 1.00000000E-06 Hartree
typat 1
wtk 0.25000 0.50000 0.25000
xangst1 0.0000000000E+00 0.0000000000E+00 2.1782415602E+00
xangst2 0.0000000000E+00 0.0000000000E+00 2.1082314155E+00
xangst3 0.0000000000E+00 0.0000000000E+00 2.0382212708E+00
xcart1 0.0000000000E+00 0.0000000000E+00 4.1162800000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 3.9839800000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 3.8516800000E+00
xred1 0.0000000000E+00 0.0000000000E+00 1.8541801802E-01
xred2 0.0000000000E+00 0.0000000000E+00 1.7945855856E-01
xred3 0.0000000000E+00 0.0000000000E+00 1.7349909910E-01
znucl 11.00000
================================================================================
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: 3, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 651, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 3.88307977E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.4000000 0.0000000 0.0000000 G(1)= 0.1351351 0.0000000 0.0000000
R(2)= 0.0000000 7.4000000 0.0000000 G(2)= 0.0000000 0.1351351 0.0000000
R(3)= 0.0000000 0.0000000 22.2000000 G(3)= 0.0000000 0.0000000 0.0450450
Unit cell volume ucvol= 1.2156720E+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= 16 16 48
ecut(hartree)= 5.000 => boxcut(ratio)= 2.14802
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/11na.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/11na.pspnc
- Troullier-Martins psp for element Na Mon Oct 31 11:14:49 EST 1994
- 11.00000 1.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.613 6.900 1 2.9359409 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.769 1.167 1 3.1646217 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.991 2.977 0 2.9359409 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09488187080490 1.31996662950249 10.58981932283911 rchrg,fchrg,qchrg
pspatm : epsatm= 10.64390676
--- l ekb(1:nproj) -->
0 1.300581
1 0.590411
pspatm: atomic psp has been read and splines computed
1.06439068E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 648.250 648.246
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.4758274909615 -6.476E+00 4.001E-04 9.807E+02
ETOT 2 -6.7938823221253 -3.181E-01 4.875E-05 7.930E+00
ETOT 3 -6.7967142021488 -2.832E-03 8.220E-06 3.393E+00
ETOT 4 -6.7977058974615 -9.917E-04 7.321E-06 3.454E-01
ETOT 5 -6.7977188830967 -1.299E-05 4.089E-08 2.362E-01
ETOT 6 -6.7977294317120 -1.055E-05 1.574E-07 8.391E-02
ETOT 7 -6.7977373815791 -7.950E-06 4.217E-08 4.834E-03
ETOT 8 -6.7977383344364 -9.529E-07 8.690E-09 5.887E-04
ETOT 9 -6.7977385220392 -1.876E-07 1.154E-09 4.546E-05
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.876E-07 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.05418596E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.05418596E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64681347E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.4000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.4000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.2000000, ]
lattice_lengths: [ 7.40000, 7.40000, 22.20000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2156720E+03
convergence: {deltae: -1.876E-07, res2: 4.546E-05, residm: 1.154E-09, diffor: null, }
etotal : -6.79773852E+00
entropy : 0.00000000E+00
fermie : -7.07146509E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.05418596E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.05418596E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.64681347E-03, ]
pressure_GPa: -4.3716E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 1.8542E-01, Na]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -1.38406496E-03, ]
force_length_stats: {min: 1.38406496E-03, max: 1.38406496E-03, mean: 1.38406496E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.07035193
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.951E-11; max= 11.538E-10
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.185418018018
rms dE/dt= 1.7740E-02; max dE/dt= 3.0726E-02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.030726242047
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 2.17824156017485
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 -1.384E-03 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 -7.117E-02 e/A
length scales= 7.400000000000 7.400000000000 22.200000000000 bohr
= 3.915911343566 3.915911343566 11.747734030698 angstroms
prteigrs : about to open file t59o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.07071 Average Vxc (hartree)= -0.16194
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 3, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-0.24237 -0.11535 -0.04025
occupation numbers for kpt# 1
2.00000 2.00000 0.00012
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.64672661090604E-01
hartree : 1.12863524478276E+00
xc : -7.17074789576010E+00
Ewald energy : 1.13469220705048E+00
psp_core : 8.75557449704134E-03
local_psp : -2.41649497946649E+00
non_local_psp : 5.43398586771911E-02
internal : -6.79614732912851E+00
'-kT*entropy' : -1.59119291072958E-03
total_energy : -6.79773852203924E+00
total_energy_eV : -1.84975872303119E+02
band_energy : -5.86457104484253E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.05418596E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.05418596E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64681347E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.3716E+01 GPa]
- sigma(1 1)= 2.66383303E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.66383303E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.78719276E+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: 3, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 651, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 3.88307977E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.4000000 0.0000000 0.0000000 G(1)= 0.1351351 0.0000000 0.0000000
R(2)= 0.0000000 7.4000000 0.0000000 G(2)= 0.0000000 0.1351351 0.0000000
R(3)= 0.0000000 0.0000000 22.2000000 G(3)= 0.0000000 0.0000000 0.0450450
Unit cell volume ucvol= 1.2156720E+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= 16 16 48
ecut(hartree)= 5.000 => boxcut(ratio)= 2.14802
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 648.250 648.246
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.4755898477837 -6.476E+00 3.504E-04 9.913E+02
ETOT 2 -6.7955831581237 -3.200E-01 3.268E-05 5.121E+00
ETOT 3 -6.7973207285767 -1.738E-03 4.606E-06 1.658E+00
ETOT 4 -6.7977934623828 -4.727E-04 3.477E-06 3.715E-01
ETOT 5 -6.7978144065068 -2.094E-05 1.454E-07 2.019E-01
ETOT 6 -6.7978228612279 -8.455E-06 8.887E-08 6.261E-02
ETOT 7 -6.7978297414345 -6.880E-06 3.366E-08 2.390E-03
ETOT 8 -6.7978302132329 -4.718E-07 1.273E-09 7.463E-05
ETOT 9 -6.7978302302132 -1.698E-08 8.040E-11 2.862E-06
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.698E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.86971468E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.86971468E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.63275261E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.4000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.4000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.2000000, ]
lattice_lengths: [ 7.40000, 7.40000, 22.20000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2156720E+03
convergence: {deltae: -1.698E-08, res2: 2.862E-06, residm: 8.040E-11, diffor: null, }
etotal : -6.79783023E+00
entropy : 0.00000000E+00
fermie : -7.11800268E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.86971468E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.86971468E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.63275261E-03, ]
pressure_GPa: -4.3216E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 1.7946E-01, Na]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -8.39713904E-05, ]
force_length_stats: {min: 8.39713904E-05, max: 8.39713904E-05, mean: 8.39713904E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.06842620
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.785E-12; max= 80.403E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.179458558559
rms dE/dt= 1.0763E-03; max dE/dt= 1.8642E-03; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.001864164868
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 2.10823141547839
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 -8.397E-05 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 -4.318E-03 e/A
length scales= 7.400000000000 7.400000000000 22.200000000000 bohr
= 3.915911343566 3.915911343566 11.747734030698 angstroms
prteigrs : about to open file t59o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.07118 Average Vxc (hartree)= -0.16265
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 3, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-0.24133 -0.11600 -0.04127
occupation numbers for kpt# 1
2.00000 2.00000 0.00015
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 4.61656429631982E-01
hartree : 1.10748351015682E+00
xc : -7.16778703537316E+00
Ewald energy : 1.11142301731156E+00
psp_core : 8.75557449704134E-03
local_psp : -2.37145564830714E+00
non_local_psp : 5.35730091654119E-02
internal : -6.79635114291748E+00
'-kT*entropy' : -1.47908729574517E-03
total_energy : -6.79783023021323E+00
total_energy_eV : -1.84978367809444E+02
band_energy : -5.83975792057145E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.86971468E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.86971468E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.63275261E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.3216E+01 GPa]
- sigma(1 1)= 2.60955971E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.60955971E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.74582431E+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: 3, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 651, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 3.88307977E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.4000000 0.0000000 0.0000000 G(1)= 0.1351351 0.0000000 0.0000000
R(2)= 0.0000000 7.4000000 0.0000000 G(2)= 0.0000000 0.1351351 0.0000000
R(3)= 0.0000000 0.0000000 22.2000000 G(3)= 0.0000000 0.0000000 0.0450450
Unit cell volume ucvol= 1.2156720E+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= 16 16 48
ecut(hartree)= 5.000 => boxcut(ratio)= 2.14802
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 648.250 648.246
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.4735306051787 -6.474E+00 3.067E-04 1.005E+03
ETOT 2 -6.7961361716953 -3.226E-01 3.298E-05 4.275E+00
ETOT 3 -6.7974028998704 -1.267E-03 2.893E-06 1.091E+00
ETOT 4 -6.7977315311878 -3.286E-04 1.990E-06 3.528E-01
ETOT 5 -6.7977517621986 -2.023E-05 1.693E-07 1.893E-01
ETOT 6 -6.7977626302276 -1.087E-05 8.927E-08 3.629E-02
ETOT 7 -6.7977671600828 -4.530E-06 2.321E-08 1.548E-03
ETOT 8 -6.7977674754633 -3.154E-07 5.546E-10 9.350E-05
ETOT 9 -6.7977674961451 -2.068E-08 1.928E-10 3.198E-06
At SCF step 9, etot is converged :
for the second time, diff in etot= 2.068E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.68236790E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.68236790E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.62284148E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.4000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.4000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.2000000, ]
lattice_lengths: [ 7.40000, 7.40000, 22.20000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2156720E+03
convergence: {deltae: -2.068E-08, res2: 3.198E-06, residm: 1.928E-10, diffor: null, }
etotal : -6.79776750E+00
entropy : 0.00000000E+00
fermie : -7.18245280E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.68236790E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.68236790E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.62284148E-03, ]
pressure_GPa: -4.2752E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 1.7350E-01, Na]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 1.01561102E-03, ]
force_length_stats: {min: 1.01561102E-03, max: 1.01561102E-03, mean: 1.01561102E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.06747165
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 81.887E-12; max= 19.280E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.173499099099
rms dE/dt= 1.3017E-02; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.022546564657
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 2.03822127078193
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 1.016E-03 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 5.222E-02 e/A
length scales= 7.400000000000 7.400000000000 22.200000000000 bohr
= 3.915911343566 3.915911343566 11.747734030698 angstroms
prteigrs : about to open file t59o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.07182 Average Vxc (hartree)= -0.16331
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 3, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord)
-0.23984 -0.11672 -0.04223
occupation numbers for kpt# 1
2.00000 2.00000 0.00018
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 4.59322889654184E-01
hartree : 1.08813099676382E+00
xc : -7.16515289630605E+00
Ewald energy : 1.08868308174813E+00
psp_core : 8.75557449704134E-03
local_psp : -2.32885974291856E+00
non_local_psp : 5.27775855568174E-02
internal : -6.79634251100462E+00
'-kT*entropy' : -1.42498514051887E-03
total_energy : -6.79776749614514E+00
total_energy_eV : -1.84976660728636E+02
band_energy : -5.80165907947934E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.68236790E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.68236790E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.62284148E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.2752E+01 GPa]
- sigma(1 1)= 2.55444040E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.55444040E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.71666476E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.4000000000E+00 7.4000000000E+00 2.2200000000E+01 Bohr
amu 2.29897680E+01
diemac 7.00000000E+00
diemix 7.00000000E-01
ecut 5.00000000E+00 Hartree
etotal1 -6.7977385220E+00
etotal2 -6.7978302302E+00
etotal3 -6.7977674961E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -1.3840649571E-03
fcart2 -0.0000000000E+00 -0.0000000000E+00 -8.3971390444E-05
fcart3 -0.0000000000E+00 -0.0000000000E+00 1.0156110206E-03
- fftalg 512
jdtset 1 2 3
jellslab 1
kpt 1.25000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 1.25000000E-01 2.50000000E-01
3.75000000E-01 3.75000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 2
kptrlen 2.96000000E+01
P mkmem 3
natom 1
nband 3
ndtset 3
ngfft 16 16 48
nkpt 3
nsym 8
ntypat 1
occ1 2.000000 2.000000 0.000116
2.000000 2.000009 0.727781
2.000000 0.049304 0.027318
occ2 2.000000 2.000000 0.000154
2.000000 2.000025 0.755128
2.000000 0.014605 0.007254
occ3 2.000000 2.000000 0.000179
2.000000 2.000096 0.765769
2.000000 0.000398 0.000011
occopt 4
prtden 0
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
slabwsrad 2.56000000E+00
slabzbeg 7.40000000E+00
slabzend 1.11000000E+01
spgroup 99
strten1 9.0541859634E-04 9.0541859634E-04 2.6468134658E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 8.8697146789E-04 8.8697146789E-04 2.6327526134E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 8.6823678971E-04 8.6823678971E-04 2.6228414813E-03
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
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
toldfe 1.00000000E-06 Hartree
typat 1
wtk 0.25000 0.50000 0.25000
xangst1 0.0000000000E+00 0.0000000000E+00 2.1782415602E+00
xangst2 0.0000000000E+00 0.0000000000E+00 2.1082314155E+00
xangst3 0.0000000000E+00 0.0000000000E+00 2.0382212708E+00
xcart1 0.0000000000E+00 0.0000000000E+00 4.1162800000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 3.9839800000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 3.8516800000E+00
xred1 0.0000000000E+00 0.0000000000E+00 1.8541801802E-01
xred2 0.0000000000E+00 0.0000000000E+00 1.7945855856E-01
xred3 0.0000000000E+00 0.0000000000E+00 1.7349909910E-01
znucl 11.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.8 wall= 1.9
================================================================================
Calculation completed.
.Delivered 30 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.8 wall= 1.9
Reference in New Issue View Git Blame Copy Permalink