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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_t06/t06.abi
- output file -> t06.abo
- root for input files -> t06i
- root for output files -> t06o
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1 (WVL).
wvl_hgrid = 0.350 nwfshist = 6 wvl_crmult = 5.000 wvl_frmult = 8.000
tl_radius = 0.000 tl_nprccg = 30
natom = 3 ntypat = 2 nstates = 4 nsppol = 1
================================================================================
================================================================================
--------------------------------------------------------------------------------
------------- 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 5.6691783987E+00 5.6691783987E+00 5.6691783987E+00 Bohr
amu 1.00794000E+00 1.59994000E+01
- fftalg 312
icoulomb 2
iscf 0
istwfk 1
ixc 11
kptopt 0
natom 3
nband 4
ngfft 2 2 2
nkpt 1
nsym 1
ntypat 2
nwfshist 6
occ 2.000000 2.000000 2.000000 2.000000
optstress 0
prtden 0
spgroup 1
tolwfr 1.00000000E-04
typat 1 1 2
usewvl 1
wvl_crmult 5.00000000E+00
wvl_frmult 8.00000000E+00
wvl_hgrid 3.50000000E-01
wvl_nprccg 7
xangst 7.2850000000E-01 6.2091900000E-01 1.5000000000E+00
2.2715000000E+00 6.2091900000E-01 1.5000000000E+00
1.5000000000E+00 0.0000000000E+00 1.5000000000E+00
xcart 1.3766654878E+00 1.1733668607E+00 2.8345891993E+00
4.2925129108E+00 1.1733668607E+00 2.8345891993E+00
2.8345891993E+00 0.0000000000E+00 2.8345891993E+00
xred 2.4283333333E-01 2.0697300000E-01 5.0000000000E-01
7.5716666667E-01 2.0697300000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
znucl 1.00000 8.00000
================================================================================
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: 3, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 0, }
cutoff_energies: {ecut: -1.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 5.6691784 0.0000000 0.0000000 G(1)= 0.1763924 0.0000000 0.0000000
R(2)= 0.0000000 5.6691784 0.0000000 G(2)= 0.0000000 0.1763924 0.0000000
R(3)= 0.0000000 0.0000000 5.6691784 G(3)= 0.0000000 0.0000000 0.1763924
Unit cell volume ucvol= 1.8220503E+02 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/PseudosHGH_pwteter/1h.1.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/PseudosHGH_pwteter/1h.1.hgh
- Hartwigsen-Goedecker-Hutter psp for H, from PRB58, 3641 (1998)
- 1.00000 1.00000 10605 znucl, zion, pspdat
3 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2000000
cc1 = -4.1802370; cc2 = 0.7250750; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.0000000; h11s= 0.0000000; h22s= 0.0000000; h33s= 0.0000000
radii_cf(1)= 1.3600000; radii_cf(2)= 0.2000000; rad_cov= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -0.00129784
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/PseudosHGH_pwteter/8o.6.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/PseudosHGH_pwteter/8o.6.hgh
- Hartwigsen-Goedecker-Hutter psp for O, from PRB58, 3641 (1998)
- 8.00000 6.00000 10605 znucl, zion, pspdat
3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2476210
cc1 = -16.5803180; cc2 = 2.3957010; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.2217860; h11s= 18.2669170; h22s= 0.0000000; h33s= 0.0000000
rrp = 0.2568290; h11p= 0.0000000; h22p= 0.0000000; h33p= 0.0000000
k11p= 0.0044760; k22p= 0.0000000; k33p= 0.0000000
radii_cf(1)= 1.2155757; radii_cf(2)= 0.2217860; rad_cov= 0.4815544
- 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= 0.06537478
--- l ekb(1:nproj) -->
0 0.706436
pspatm: atomic psp has been read and splines computed
5.02232778E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
setup2: nwvl coarse and fine are 12324 1358
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 0, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-04, }
...
iter Etot(hartree) deltaE(h) grdnorm vres2
ETOT 1 -16.940231738314 -1.694E+01 2.929E-01 9.525E+03
ETOT 2 -17.124740346507 -1.845E-01 1.520E-01 9.763E+02
ETOT 3 -17.175772813602 -5.103E-02 5.772E-02 6.282E+01
ETOT 4 -17.181466252718 -5.693E-03 2.881E-02 2.579E+00
ETOT 5 -17.182849693339 -1.383E-03 1.221E-02 1.354E+00
ETOT 6 -17.183151832226 -3.021E-04 7.129E-03 1.406E-01
ETOT 7 -17.183313269276 -1.614E-04 3.543E-03 1.188E-01
ETOT 8 -17.183354578888 -4.131E-05 1.693E-03 2.443E-02
ETOT 9 -17.183360261737 -5.683E-06 7.910E-04 5.556E-04
ETOT 10 -17.183361741418 -1.480E-06 3.844E-04 8.220E-04
ETOT 11 -17.183362148546 -4.071E-07 1.637E-04 3.185E-05
ETOT 12 -17.183362193095 -4.455E-08 6.947E-05 1.314E-05
At SCF step 12 max grdnorm= 6.95E-05 < tolwfr= 1.00E-04 =>converged.
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.6691784, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.6691784, ]
lattice_lengths: [ 5.66918, 14.00000, 5.66918, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4995417E+02
convergence: {deltae: -4.455E-08, res2: 1.314E-05, residm: 6.947E-05, diffor: null, }
etotal : -1.71833622E+01
entropy : 0.00000000E+00
fermie : 0.00000000E+00
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 2.4283E-01, 5.1612E-01, 5.0000E-01, H]
- [ 7.5717E-01, 5.1612E-01, 5.0000E-01, H]
- [ 5.0000E-01, 4.3230E-01, 5.0000E-01, O]
cartesian_forces: # hartree/bohr
- [ 4.79401454E-02, -2.25803390E-02, -3.46723300E-07, ]
- [ -4.79410238E-02, -2.25802542E-02, -3.56450819E-07, ]
- [ 8.78398155E-07, 4.51605933E-02, 7.03174119E-07, ]
force_length_stats: {min: 4.51605933E-02, max: 5.29925433E-02, mean: 5.03816405E-02, }
...
================================================================================
----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 3 atoms
0.242833333333 0.516115905739 0.500000000000
0.757166666667 0.516115905739 0.500000000000
0.500000000000 0.432303987118 0.500000000000
rms dE/dt= 2.8817E-01; max dE/dt= 3.1186E-01; dE/dt below (all hartree)
1 -0.271782931507 0.311856500819 -0.000002050269
2 0.271784521940 0.311855313621 -0.000001995122
3 -0.000006674478 -0.636516551552 -0.000008002325
cartesian coordinates (angstrom) at end:
1 0.72850000000000 3.82363484031359 1.50000000000000
2 2.27150000000000 3.82363484031359 1.50000000000000
3 1.50000000000000 3.20271584031359 1.50000000000000
cartesian forces (hartree/bohr) at end:
1 0.04794014541682 -0.02258033903735 -0.00000034672330
2 -0.04794102381497 -0.02258025423753 -0.00000035645082
3 0.00000087839815 0.04516059327488 0.00000070317412
frms,max,avg= 2.9165844E-02 4.7941024E-02 2.989E-07 3.049E-04 7.084E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 2.46518118706807 -1.16112762088058 -0.00001782922746
2 -2.46522635611350 -1.16112326029888 -0.00001832943654
3 0.00004516904543 2.32225088117946 0.00003615866400
frms,max,avg= 1.4997679E+00 2.4652264E+00 1.537E-05 1.568E-02 3.643E-05 e/A
length scales= 5.669178398657 14.000000000000 5.669178398657 bohr
= 3.000000000000 7.408480920260 3.000000000000 angstroms
prteigrs : about to open file t06o_EIG
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= -0.10507
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.93978 -0.43855 -0.37529 -0.24055
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.40613526182312E+01
hartree : -7.54992938357742E-01
xc : -4.26455124316628E+00
Ewald energy : -1.52158912151502E+01
psp_core : 0.00000000000000E+00
local_psp : -1.21503794269327E+01
non_local_psp : 1.14110000286225E+00
total_energy : -1.71833622025134E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -3.98818863680243E+00
Ewald energy : -1.52158912151502E+01
psp_core : 0.00000000000000E+00
xc_dc : 2.02086873793838E+00
total_energy_dc : -1.71832111140142E+01
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.6691783987E+00 1.4000000000E+01 5.6691783987E+00 Bohr
amu 1.00794000E+00 1.59994000E+01
etotal -1.7183362193E+01
fcart 4.7940145417E-02 -2.2580339037E-02 -3.4672330028E-07
-4.7941023815E-02 -2.2580254238E-02 -3.5645081908E-07
8.7839815492E-07 4.5160593275E-02 7.0317411937E-07
- fftalg 312
icoulomb 2
iscf 0
istwfk 1
ixc 11
kptopt 0
natom 3
nband 4
ngfft 2 2 2
nkpt 1
nsym 1
ntypat 2
nwfshist 6
occ 2.000000 2.000000 2.000000 2.000000
optstress 0
prtden 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-04
typat 1 1 2
usewvl 1
wvl_crmult 5.00000000E+00
wvl_frmult 8.00000000E+00
wvl_hgrid 3.50000000E-01
wvl_nprccg 7
xangst 7.2850000000E-01 3.8236348403E+00 1.5000000000E+00
2.2715000000E+00 3.8236348403E+00 1.5000000000E+00
1.5000000000E+00 3.2027158403E+00 1.5000000000E+00
xcart 1.3766654878E+00 7.2256226804E+00 2.8345891993E+00
4.2925129108E+00 7.2256226804E+00 2.8345891993E+00
2.8345891993E+00 6.0522558196E+00 2.8345891993E+00
xred 2.4283333333E-01 5.1611590574E-01 5.0000000000E-01
7.5716666667E-01 5.1611590574E-01 5.0000000000E-01
5.0000000000E-01 4.3230398712E-01 5.0000000000E-01
znucl 1.00000 8.00000
================================================================================
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= 4.8 wall= 4.8
================================================================================
Calculation completed.
.Delivered 15 WARNINGs and 9 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.8 wall= 4.8
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