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.Version 9.11.2 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 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 : Sat 15 Jul 2023.
- ( at 11h49 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/bigdft_t12/t12.abi
- output file -> t12.abo
- root for input files -> t12i
- root for output files -> t12o
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1 (WVL).
wvl_hgrid = 0.450 nwfshist = 6 wvl_crmult = 5.000 wvl_frmult = 10.000
tl_radius = 0.000 tl_nprccg = 30
natom = 1 ntypat = 1 nstates = 18 nsppol = 2
================================================================================
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 2.0000000000E+01 2.0000000000E+01 2.0000000000E+01 Bohr
amu 1.95080000E+02
- fftalg 312
icoulomb 1
iscf 0
istwfk 1
ixc 11
kptopt 0
natom 1
nband 10 10
ngfft 2 2 2
nkpt 1
nspden 2
nsppol 2
nstep 20
nsym 1
ntypat 1
nwfshist 6
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
occopt 2
optforces 0
optstress 0
prtden 0
prteig 0
prtwf 0
spgroup 1
tolwfr 1.00000000E-02
typat 1
usewvl 1
wvl_crmult 5.00000000E+00
wvl_hgrid 4.50000000E-01
wvl_nprccg 15
xangst 5.2917720859E+00 5.2917720859E+00 5.2917720859E+00
xcart 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 78.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 10, nsppol: 2, nspinor: 1, nspden: 2, mpw: 0, }
cutoff_energies: {ecut: -1.0, pawecutdg: -1.0, }
electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 0, 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)= 20.0000000 0.0000000 0.0000000 G(1)= 0.0500000 0.0000000 0.0000000
R(2)= 0.0000000 20.0000000 0.0000000 G(2)= 0.0000000 0.0500000 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 8.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/78pt.18.khgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/78pt.18.khgh
- Goedecker pseudopotential for Pt
- 78.00000 18.00000 70301 znucl, zion, pspdat
10 11 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5000000
cc(1:2)= 8.8143232 -0.2925094
for angular momentum l = 0 r(l) = 0.2980022
h11, h12, h13 = -5.9683850 24.2128997 -13.7896793
h22, h23 = -53.6876341 35.6047989
h33 = -28.2604330
for angular momentum l = 1 r(l) = 0.3601718
h11, h12, h13 = -6.6686590 7.1706592 0.7669037
h22, h23 = -7.2076607 -1.8148254
h33 = 1.2898060
k11, k12, k13 = 0.3515669 2.3890644 -2.0606411
k22, k23 = -6.2574324 4.8763670
k33 = -3.4656599
for angular momentum l = 2 r(l) = 0.3405321
h11, h12, h13 = -8.5899045 9.4101220 0.0000000
h22, h23 = -10.6700754 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.1803272 0.0292095 0.0000000
k22, k23 = -0.0331204 0.0000000
k33 = 0.0000000
radii_cf(1)= 1.7605852; radii_cf(2)= 0.2980022; rad_cov= 0.5402577
- 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= 43.89951197
--- l ekb(1:nproj) -->
0 -8.269678 -0.377669 0.399633
1 -0.615824 -0.003164 0.078123
2 -0.143796 -0.001224
pspatm: atomic psp has been read and splines computed
7.90191215E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
setup2: nwvl coarse and fine are 31144 1208
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 0, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) grdnorm vres2
ETOT 1 -119.87424604844 -1.199E+02 1.389E-01 2.787E+03
ETOT 2 -119.96289593258 -8.865E-02 5.907E-02 2.360E+02
ETOT 3 -119.98965497274 -2.676E-02 1.209E-02 5.325E+00
ETOT 4 -119.99042467197 -7.697E-04 6.189E-03 4.156E+00
At SCF step 4 max grdnorm= 6.19E-03 < tolwfr= 1.00E-02 =>converged.
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 17.5500000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 17.5500000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 17.5500000, ]
lattice_lengths: [ 17.55000, 17.55000, 17.55000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.4054439E+03
convergence: {deltae: -7.697E-04, res2: 4.156E+00, residm: 6.189E-03, diffor: 0.000E+00, }
etotal : -1.19990425E+02
entropy : 0.00000000E+00
fermie : 0.00000000E+00
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Pt]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
reduced coordinates (array xred) for 1 atoms
0.500000000000 0.500000000000 0.500000000000
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 4.64353000537725 4.64353000537725 4.64353000537725
length scales= 17.550000000000 17.550000000000 17.550000000000 bohr
= 9.287060010754 9.287060010754 9.287060010754 angstroms
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= -0.02715
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.85043 -2.18388 -2.18373 -2.18373 -0.33642 -0.33642 -0.30313 -0.30308
-0.30308 -0.24830
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.80871 -2.13337 -2.13330 -2.13330 -0.27675 -0.27668 -0.27668 -0.24367
-0.24367 -0.22449
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.81059889589597E+01
hartree : 9.99525747604145E+01
xc : -1.14813545611133E+01
'Ion-ion energy' : 0.00000000000000E+00
psp_core : 0.00000000000000E+00
local_psp : -2.33765091829283E+02
non_local_psp : -1.28027618782220E+01
total_energy : -1.19990644549244E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.34250883504226E+01
'Ion-ion energy' : 0.00000000000000E+00
psp_core : 0.00000000000000E+00
xc_dc : -9.64951788922483E+01
total_energy_dc : -1.19920267242671E+02
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.7550000000E+01 1.7550000000E+01 1.7550000000E+01 Bohr
amu 1.95080000E+02
etotal -1.1999042467E+02
fcart 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
- fftalg 312
icoulomb 1
iscf 0
istwfk 1
ixc 11
kptopt 0
natom 1
nband 10 10
ngfft 2 2 2
nkpt 1
nspden 2
nsppol 2
nstep 20
nsym 1
ntypat 1
nwfshist 6
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
occopt 2
optforces 0
optstress 0
prtden 0
prteig 0
prtwf 0
spgroup 1
strten 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
tolwfr 1.00000000E-02
typat 1
usewvl 1
wvl_crmult 5.00000000E+00
wvl_hgrid 4.50000000E-01
wvl_nprccg 15
xangst 4.6435300054E+00 4.6435300054E+00 4.6435300054E+00
xcart 8.7750000000E+00 8.7750000000E+00 8.7750000000E+00
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 78.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Daubechies wavelets as a basis set for density functional pseudopotential calculations.
- L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S.A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman et R. Schneider,
- J. Chem. Phys. 129, 014109 (2008).
- Comment: to be cited in case BigDFT project is used, i.e. usewvl=1.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#genovese2008
-
- [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= 13.9 wall= 14.0
================================================================================
Calculation completed.
.Delivered 6 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 13.9 wall= 14.0
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