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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t07/t07.abi
- output file -> t07.abo
- root for input files -> t07i
- root for output files -> t07o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 23
lnmax = 23 mgfft = 24 mpssoang = 7 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 10
mpw = 441 nfft = 13824 nkpt = 10
================================================================================
P This job should need less than 11.063 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.021 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 23
lnmax = 23 mgfft = 24 mpssoang = 7 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 30 mffmem = 1 mkmem = 3
mpw = 444 nfft = 13824 nkpt = 3
================================================================================
P This job should need less than 6.496 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.612 Mbytes ; DEN or POT disk file : 0.107 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 7.4100000000E+00 7.4100000000E+00 7.4100000000E+00 Bohr
amu 1.95080000E+02
ecut 2.00000000E+01 Hartree
enunit1 0
enunit2 1
- fftalg 512
getden1 0
getden2 -1
iscf1 7
iscf2 -2
istwfk2 1 1 1
ixc 2
jdtset 1 2
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt1 1
kptopt2 0
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen1 2.96400000E+01
kptrlen2 3.00000000E+01
P mkmem1 10
P mkmem2 3
natom 1
nband1 30
nband2 30
nbdbuf1 0
nbdbuf2 4
ndtset 2
ngfft 24 24 24
nkpt1 10
nkpt2 3
nspinor 2
nstep 50
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
typat 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 1.00000 1.00000 1.00000
znucl 78.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 10, mband: 30, nsppol: 1, nspinor: 2, nspden: 1, mpw: 441, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7050000 3.7050000 G(1)= -0.1349528 0.1349528 0.1349528
R(2)= 3.7050000 0.0000000 3.7050000 G(2)= 0.1349528 -0.1349528 0.1349528
R(3)= 3.7050000 3.7050000 0.0000000 G(3)= 0.1349528 0.1349528 -0.1349528
Unit cell volume ucvol= 1.0171726E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 20.000 => boxcut(ratio)= 2.27524
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 25.883668 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/78_Pt_r.oncvpsp.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/78_Pt_r.oncvpsp.psp8
- Au NOPTPSP r_core= 2.21 2.52 2.40 3.02
- 78.00000 18.00000 140202 znucl, zion, pspdat
8 2 3 4 500 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
4.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 4 3 3
spin-orbit psp, extension_switch 2
nprojso 4 4 3
pspatm : epsatm= 63.08639983
--- l ekb(1:nproj) -->
0 -2.956756 -0.861178
1 -2.848884 -0.711231 -0.000430 -0.000101
2 -2.723381 -0.894448 -0.000203
3 -1.237230 -0.238948 -0.000087
spin-orbit 1 0.562042 0.266967 -0.002763 -0.000849
spin-orbit 2 0.071742 0.027325 -0.004345 -0.000335
spin-orbit 3 0.008790 -0.005101 0.001691
pspatm: atomic psp has been read and splines computed
1.13555520E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 434.219 434.205
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -114.03148805499 -1.140E+02 1.963E-01 1.354E+04
ETOT 2 -118.27990833191 -4.248E+00 2.083E-02 2.888E+03
ETOT 3 -119.57010147954 -1.290E+00 6.025E-02 3.196E+01
ETOT 4 -119.46352237185 1.066E-01 1.033E-02 3.010E+02
ETOT 5 -119.58613034511 -1.226E-01 5.454E-03 3.666E+00
ETOT 6 -119.58732788252 -1.198E-03 2.938E-04 9.018E-01
ETOT 7 -119.58770468764 -3.768E-04 2.209E-05 1.064E-02
ETOT 8 -119.58770930104 -4.613E-06 2.207E-05 3.743E-04
ETOT 9 -119.58770944546 -1.444E-07 1.882E-06 6.649E-06
ETOT 10 -119.58770944834 -2.888E-09 5.720E-06 1.457E-09
ETOT 11 -119.58770944834 1.421E-13 8.523E-07 3.475E-10
ETOT 12 -119.58770944834 3.979E-13 2.577E-06 9.254E-13
At SCF step 12 vres2 = 9.25E-13 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07150025E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07150025E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07150025E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7050000, 3.7050000, ]
- [ 3.7050000, 0.0000000, 3.7050000, ]
- [ 3.7050000, 3.7050000, 0.0000000, ]
lattice_lengths: [ 5.23966, 5.23966, 5.23966, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0171726E+02
convergence: {deltae: 3.979E-13, res2: 9.254E-13, residm: 2.577E-06, diffor: null, }
etotal : -1.19587709E+02
entropy : 0.00000000E+00
fermie : 2.53082193E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.07150025E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.07150025E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.07150025E-04, ]
pressure_GPa: -3.1525E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Pt]
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 14.42419879
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.185E-10; max= 25.773E-07
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= 7.410000000000 7.410000000000 7.410000000000 bohr
= 3.921203115652 3.921203115652 3.921203115652 angstroms
prteigrs : about to open file t07o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.25308 Average Vxc (hartree)= -0.53209
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 30, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-3.36782 -3.36782 -2.09195 -2.09195 -1.53586 -1.53586 -1.53119 -1.53119
-0.05719 -0.05719 0.06719 0.06719 0.10601 0.10601 0.14952 0.14952
0.17555 0.17555 0.21506 0.21506 0.79501 0.79501 0.87665 0.87665
0.94589 0.94589 1.00488 1.00488 1.13060 1.13060
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.99957 0.99957 0.97817 0.97817 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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 : 3.51366862116734E+01
hartree : 1.80752535044281E+01
xc : -1.13000101359503E+01
Ewald energy : -1.00235851013014E+02
psp_core : 1.11638403355458E+01
local_psp : -4.55326434323052E+01
non_local_psp : -2.68844769782480E+01
internal : -1.19577201507871E+02
'-kT*entropy' : -1.05079404721914E-02
total_energy : -1.19587709448343E+02
total_energy_eV : -3.25414706673700E+03
band_energy : -1.59560082806319E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07150025E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07150025E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07150025E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.1525E+00 GPa]
- sigma(1 1)= 3.15246204E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.15246204E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.15246204E+00 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: 30, nsppol: 1, nspinor: 2, nspden: 1, mpw: 444, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7050000 3.7050000 G(1)= -0.1349528 0.1349528 0.1349528
R(2)= 3.7050000 0.0000000 3.7050000 G(2)= 0.1349528 -0.1349528 0.1349528
R(3)= 3.7050000 3.7050000 0.0000000 G(3)= 0.1349528 0.1349528 -0.1349528
Unit cell volume ucvol= 1.0171726E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 20.000 => boxcut(ratio)= 2.27524
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 25.883668 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t07o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
5.74E-11 6.85E-11 7.89E-12 3.89E-11 1.70E-11 2.59E-11 1.20E-11 4.08E-11
7.40E-12 3.10E-11 4.23E-11 8.05E-12 1.40E-11 3.58E-11 1.20E-11 8.14E-11
3.31E-11 4.93E-11 5.25E-11 6.87E-11 8.82E-11 8.68E-11 2.31E-11 4.88E-11
3.21E-11 4.13E-11 4.77E-11 3.44E-11 3.93E-09 2.29E-08
-3.3684E+00 -3.3684E+00 -2.0901E+00 -2.0901E+00 -1.5287E+00 -1.5287E+00
-1.5287E+00 -1.5287E+00 -1.3247E-01 -1.3247E-01 9.0454E-02 9.0454E-02
9.0454E-02 9.0454E-02 1.2662E-01 1.2662E-01 1.9458E-01 1.9458E-01
1.9458E-01 1.9458E-01 7.8340E-01 7.8340E-01 9.4192E-01 9.4192E-01
9.6933E-01 9.6933E-01 9.6933E-01 9.6933E-01 1.1677E+00 1.1677E+00
Non-SCF case, kpt 2 ( 0.00000 0.50000 0.50000), residuals and eigenvalues=
8.36E-11 1.28E-11 1.75E-11 3.35E-11 1.75E-11 2.78E-11 9.05E-12 1.92E-11
3.04E-11 7.54E-11 2.12E-11 7.01E-11 7.40E-12 1.87E-11 6.75E-12 1.93E-11
2.61E-11 3.07E-11 7.28E-12 5.30E-11 4.39E-12 3.32E-11 5.24E-12 1.12E-11
5.12E-12 4.76E-11 1.09E-10 6.47E-10 1.16E-07 2.54E-07
-3.3668E+00 -3.3668E+00 -2.0952E+00 -2.0952E+00 -1.5461E+00 -1.5461E+00
-1.5373E+00 -1.5373E+00 -1.6386E-02 -1.6386E-02 7.0466E-05 7.0466E-05
2.4179E-01 2.4179E-01 2.5336E-01 2.5336E-01 2.8928E-01 2.8928E-01
3.0089E-01 3.0089E-01 5.7110E-01 5.7110E-01 6.3461E-01 6.3461E-01
6.8820E-01 6.8820E-01 9.8706E-01 9.8706E-01 1.1095E+00 1.1095E+00
Non-SCF case, kpt 3 ( 0.50000 0.50000 0.50000), residuals and eigenvalues=
6.60E-11 3.79E-11 2.63E-11 7.25E-11 3.17E-11 6.22E-11 1.43E-11 3.11E-11
3.14E-11 1.00E-10 5.43E-11 8.34E-11 9.89E-12 2.89E-11 2.24E-11 6.70E-12
1.27E-11 2.31E-11 1.68E-11 4.49E-11 1.16E-11 6.03E-11 6.24E-11 7.48E-11
3.10E-11 4.48E-11 2.38E-11 8.37E-11 2.48E-04 7.85E-04
-3.3672E+00 -3.3672E+00 -2.0940E+00 -2.0940E+00 -1.5451E+00 -1.5451E+00
-1.5320E+00 -1.5320E+00 -2.5982E-02 -2.5982E-02 8.4520E-02 8.4520E-02
1.2150E-01 1.2150E-01 2.2238E-01 2.2238E-01 2.3910E-01 2.3910E-01
2.6336E-01 2.6336E-01 4.6258E-01 4.6258E-01 7.6672E-01 7.6672E-01
9.1049E-01 9.1049E-01 9.6068E-01 9.6068E-01 1.2765E+00 1.2797E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7050000, 3.7050000, ]
- [ 3.7050000, 0.0000000, 3.7050000, ]
- [ 3.7050000, 3.7050000, 0.0000000, ]
lattice_lengths: [ 5.23966, 5.23966, 5.23966, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0171726E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.997E-11, diffor: 0.000E+00, }
etotal : -1.19587709E+02
entropy : 0.00000000E+00
fermie : 2.53082193E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Pt]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 14.42419879
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.635E-12; max= 99.966E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
length scales= 7.410000000000 7.410000000000 7.410000000000 bohr
= 3.921203115652 3.921203115652 3.921203115652 angstroms
prteigrs : about to open file t07o_DS2_EIG
Eigenvalues ( eV ) for nkpt= 3 k points:
kpt# 1, nband= 30, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-91.65926 -91.65926 -56.87478 -56.87478 -41.59874 -41.59874 -41.59874 -41.59874
-3.60463 -3.60463 2.46139 2.46139 2.46139 2.46139 3.44547 3.44547
5.29490 5.29490 5.29490 5.29490 21.31730 21.31730 25.63099 25.63099
26.37670 26.37670 26.37670 26.37670 31.77602 31.77602
kpt# 2, nband= 30, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord)
-91.61450 -91.61450 -57.01253 -57.01253 -42.07057 -42.07057 -41.83227 -41.83227
-0.44588 -0.44588 0.00192 0.00192 6.57945 6.57945 6.89439 6.89439
7.87167 7.87167 8.18755 8.18755 15.54048 15.54048 17.26871 17.26871
18.72689 18.72689 26.85932 26.85932 30.19152 30.19152
kpt# 3, nband= 30, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-91.62562 -91.62562 -56.97966 -56.97966 -42.04540 -42.04540 -41.68807 -41.68807
-0.70700 -0.70700 2.29990 2.29990 3.30629 3.30629 6.05134 6.05134
6.50633 6.50633 7.16639 7.16639 12.58757 12.58757 20.86350 20.86350
24.77563 24.77563 26.14150 26.14150 34.73531 34.82229
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.4100000000E+00 7.4100000000E+00 7.4100000000E+00 Bohr
amu 1.95080000E+02
ecut 2.00000000E+01 Hartree
enunit1 0
enunit2 1
etotal1 -1.1958770945E+02
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
iscf1 7
iscf2 -2
istwfk2 1 1 1
ixc 2
jdtset 1 2
kpt1 -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptopt1 1
kptopt2 0
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen1 2.96400000E+01
kptrlen2 3.00000000E+01
P mkmem1 10
P mkmem2 3
natom 1
nband1 30
nband2 30
nbdbuf1 0
nbdbuf2 4
ndtset 2
ngfft 24 24 24
nkpt1 10
nkpt2 3
nspinor 2
nstep 50
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999968 0.999968 0.999571 0.999571
0.978166 0.978166 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999997 0.999997 0.999952 0.999952 0.534575 0.534575
0.001341 0.001341 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999999 0.999236 0.999236 0.919639 0.919639
0.438700 0.438700 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999899 0.999899 0.956313 0.956313
0.001097 0.001097 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999985 0.999985 0.999120 0.999120
0.532023 0.532023 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999914 0.999914 0.915049 0.915049
0.000001 0.000001 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999177 0.999177 0.949632 0.949632 0.248528 0.248528
0.000062 0.000062 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.998391 0.998391 0.511030 0.511030
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999995 0.999995 0.998655 0.998655
0.997071 0.997071 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999996 0.999996 0.999973 0.999973 0.950972 0.950972
0.709061 0.709061 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
strten1 1.0715002474E-04 1.0715002474E-04 1.0715002474E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
typat 1
wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
wtk2 1.00000 1.00000 1.00000
znucl 78.00000
================================================================================
- 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] 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= 15.0 wall= 15.9
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 9 COMMENTs to log file.
+Overall time at end (sec) : cpu= 15.0 wall= 15.9
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