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.Version 9.11.2 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel16.0 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 : Mon 17 Jul 2023.
- ( at 11h01 )
- input file -> /opt/home/buildbot/ABINIT/ubu_intel_16.0_mpich/trunk__gonze3/tests/TestBot_MPI1/bigdft_t14/t14.abi
- output file -> t14.abo
- root for input files -> t14i
- root for output files -> t14o
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 = 0 wvl_crmult = 5.000 wvl_frmult = 9.000
tl_radius = 0.000 tl_nprccg = 30
natom = 2 ntypat = 2 nstates = 11 nsppol = 1
================================================================================
================================================================================
--------------------------------------------------------------------------------
------------- 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 2.5000000000E+01 2.5000000000E+01 2.5000000000E+01 Bohr
amu 4.78800000E+01 2.29897680E+01
diemix 9.50000000E-01
ecut 5.00000000E+00 Hartree
- fftalg 512
icoulomb 1
iscf 17
istwfk 1
ixc 11
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 2.50000000E+04
natom 2
nband 11
ngfft 54 54 54
nkpt 1
nnsclo 4
nstep 2
nsym 1
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000 0.000000 0.000000 0.000000
occopt 3
optforces 0
optstress 0
prtden 0
prtwf 0
spgroup 1
tolwfr 1.00000000E-06
tsmear 1.00000000E-03 Hartree
typat 1 2
usewvl 1
wvl_crmult 5.00000000E+00
wvl_frmult 9.00000000E+00
wvl_hgrid 4.50000000E-01
wvl_nprccg 6
xangst 5.3693747451E+00 6.6147151074E+00 6.6147151074E+00
7.8600554696E+00 6.6147151074E+00 6.6147151074E+00
xcart 1.0146647773E+01 1.2500000000E+01 1.2500000000E+01
1.4853352227E+01 1.2500000000E+01 1.2500000000E+01
xred 4.0586591092E-01 5.0000000000E-01 5.0000000000E-01
5.9413408908E-01 5.0000000000E-01 5.0000000000E-01
znucl 22.00000 11.00000
================================================================================
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: 2, nkpt: 1, mband: 11, nsppol: 1, nspinor: 1, nspden: 1, mpw: 0, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 1.30000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, 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= 54 54 54
ecut(hartree)= 5.000 => boxcut(ratio)= 2.14587
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /opt/home/buildbot/ABINIT/ubu_intel_16.0_mpich/trunk__gonze3/tests/Pspdir/22ti.12.khgh
- pspatm: opening atomic psp file /opt/home/buildbot/ABINIT/ubu_intel_16.0_mpich/trunk__gonze3/tests/Pspdir/22ti.12.khgh
- Goedecker pseudopotential for Ti
- 22.00000 12.00000 70301 znucl, zion, pspdat
10 11 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.3800000
cc(1:2)= 8.7114422 -0.7002868
for angular momentum l = 0 r(l) = 0.3377708
h11, h12, h13 = 2.5752639 3.6929706 0.0000000
h22, h23 = -4.7676046 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.2425314
h11, h12, h13 = -4.6305412 8.8708750 0.0000000
h22, h23 = -10.4961609 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.2012175 -0.0608831 0.0000000
k22, k23 = 0.0720379 0.0000000
k33 = 0.0000000
for angular momentum l = 2 r(l) = 0.2433169
h11, h12, h13 = -9.4066527 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0058446 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 0.0000000
radii_cf(1)= 1.7297725; radii_cf(2)= 0.2425314; rad_cov= 0.5629513
- 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= 16.60045163
--- l ekb(1:nproj) -->
0 -0.861114 0.561626
1 -0.100584 0.010589
2 -0.006735
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /opt/home/buildbot/ABINIT/ubu_intel_16.0_mpich/trunk__gonze3/tests/Pspdir/PseudosHGH_pwteter/11na.1.hgh
- pspatm: opening atomic psp file /opt/home/buildbot/ABINIT/ubu_intel_16.0_mpich/trunk__gonze3/tests/Pspdir/PseudosHGH_pwteter/11na.1.hgh
- Hartwigsen-Goedecker-Hutter psp for Na, from PRB58, 3641 (1998)
- 11.00000 1.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.8855090
cc1 = -1.2388670; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6611040; h11s= 1.8472710; h22s= 0.5820040; h33s= 0.0000000
rrp = 0.8571190; h11p= 0.4711330; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0026230; k22p= 0.0000000; k33p= 0.0000000
radii_cf(1)= 2.1988400; radii_cf(2)= 0.0000000; rad_cov= 1.2215778
- 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= -8.62113488
--- l ekb(1:nproj) -->
0 0.556226 1.932007
1 1.545198
pspatm: atomic psp has been read and splines computed
1.03731118E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
setup2: nwvl coarse and fine are 64871 474
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 2, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) grdnorm nres2
ETOT 1 -58.271557620549 -5.827E+01 1.648E-01 3.615E+01
ETOT 2 -58.439575024299 -1.680E-01 5.511E-02 8.009E-02
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum grdnorm= 5.511E-02 exceeds tolwfr= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 24.3000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 21.6000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 21.6000000, ]
lattice_lengths: [ 24.30000, 21.60000, 21.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1337408E+04
convergence: {deltae: -1.680E-01, res2: 8.009E-02, residm: 5.511E-02, diffor: 0.000E+00, }
etotal : -5.84395750E+01
entropy : 0.00000000E+00
fermie : -4.19599406E-03
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 3.5490E-01, 5.0000E-01, 5.0000E-01, Ti]
- [ 5.4859E-01, 5.0000E-01, 5.0000E-01, Na]
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= 0.0000E+00; max= 0.0000E+00
reduced coordinates (array xred) for 2 atoms
0.354896256094 0.500000000000 0.500000000000
0.548587797404 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
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 4.56361314637343 5.71511385277200 5.71511385277200
2 7.05429387091213 5.71511385277200 5.71511385277200
length scales= 24.300000000000 21.600000000000 21.600000000000 bohr
= 12.859006168737 11.430227705544 11.430227705544 angstroms
prteigrs : about to open file t14o_EIG
Fermi (or HOMO) energy (hartree) = -0.00420 Average Vxc (hartree)= -0.01444
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.04116 -1.14546 -1.14490 -1.08842 -0.12548 -0.05524 -0.00317 -0.00302
0.01305 0.01421 0.04011
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.52866 0.47134
0.00000 0.00000 0.00000
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.12041714345067E+01
'Ion-ion energy' : 2.54955460188745E+00
psp_core : 0.00000000000000E+00
xc_dc : -4.97849581916800E+01
internal : -5.84395750242993E+01
'-kT*entropy' : 0.00000000000000E+00
total_energy_dc : -5.84395750242993E+01
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 2.4300000000E+01 2.1600000000E+01 2.1600000000E+01 Bohr
amu 4.78800000E+01 2.29897680E+01
diemix 9.50000000E-01
ecut 5.00000000E+00 Hartree
etotal -5.8439575024E+01
fcart 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
- fftalg 512
icoulomb 1
iscf 17
istwfk 1
ixc 11
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 2.50000000E+04
natom 2
nband 11
ngfft 54 54 54
nkpt 1
nnsclo 4
nstep 2
nsym 1
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.528663 0.471337 0.000000 0.000000 0.000000
occopt 3
optforces 0
optstress 0
prtden 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-06
tsmear 1.00000000E-03 Hartree
typat 1 2
usewvl 1
wvl_crmult 5.00000000E+00
wvl_frmult 9.00000000E+00
wvl_hgrid 4.50000000E-01
wvl_nprccg 6
xangst 4.5636131464E+00 5.7151138528E+00 5.7151138528E+00
7.0542938709E+00 5.7151138528E+00 5.7151138528E+00
xcart 8.6239790231E+00 1.0800000000E+01 1.0800000000E+01
1.3330683477E+01 1.0800000000E+01 1.0800000000E+01
xred 3.5489625609E-01 5.0000000000E-01 5.0000000000E-01
5.4858779740E-01 5.0000000000E-01 5.0000000000E-01
znucl 22.00000 11.00000
================================================================================
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= 114.8 wall= 118.0
================================================================================
Calculation completed.
.Delivered 4 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 114.8 wall= 118.0
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