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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t13/t13.abi
- output file -> t13.abo
- root for input files -> t13i
- root for output files -> t13o
Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 64 mpssoang = 2 mqgrid = 3184
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 16869 nfft = 262144 nkpt = 1
================================================================================
P This job should need less than 81.258 Mbytes of memory.
P Max. in main chain + fourwf.f
P 6 blocks of mpw integer numbers, for 0.386 Mbytes.
P 17 blocks of mpw real(dp) numbers, for 2.188 Mbytes.
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
P 38 blocks of nfft real(dp) numbers, for 76.000 Mbytes.
P Additional real(dp) numbers, for 0.452 Mbytes.
P With residue estimated to be 0.231 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 81.258 Mbytes.
P Main chain + nonlop.f + opernl.f 73.193 Mbytes.
P XC chain 81.008 Mbytes.
P mkrho chain 61.392 Mbytes.
P fourdp chain 61.134 Mbytes.
- parallel k-point chain 56.882 Mbytes.
P newvtr chain 60.882 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 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 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 4.00260200E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 2.00000000E+02 Hartree
- fftalg 512
ixc 24
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt 0
P mkmem 1
natom 1
nband 1
ngfft 64 64 64
nkpt 1
nline 3
nstep 6
nsym 8
ntypat 1
occ 2.000000
prtvol 10
spgroup 47
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
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
tolwfr 1.00000000E-14
typat 1
znucl 2.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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:
GGA: C09x exchange functional - ixc=24
Citation for XC functional:
Valentino R. Cooper, PRB 81, 161104(R) (2010)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+02 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= 64 64 64
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02He.revPBEx.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02He.revPBEx.fhi
- He APE 1.0 : Troullier-Martins scheme, , llocal= 0
- 2.00000 2.00000 20100519 znucl, zion, pspdat
6 0 1 0 200 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.077825 amesh (Hamman grid)
pspatm : epsatm= 0.21201916
--- l ekb(1:nproj) -->
1 -11.569691
pspatm: atomic psp has been read and splines computed
4.24038329E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 6, nline: 3, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7873394949464 -2.787E+00 1.458E-02 6.067E+02
prteigrs : about to open file t13o_EIG
Fermi (or HOMO) energy (hartree) = -0.49994 Average Vxc (hartree)= -0.12533
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.49994
ETOT 2 -2.7880136572126 -6.742E-04 1.405E-08 2.160E+02
prteigrs : about to open file t13o_EIG
Fermi (or HOMO) energy (hartree) = -0.48772 Average Vxc (hartree)= -0.12762
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.48772
ETOT 3 -2.7881614909878 -1.478E-04 3.312E-06 1.133E+01
prteigrs : about to open file t13o_EIG
Fermi (or HOMO) energy (hartree) = -0.48246 Average Vxc (hartree)= -0.12777
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.48246
ETOT 4 -2.7881645097730 -3.019E-06 6.571E-08 6.875E-01
prteigrs : about to open file t13o_EIG
Fermi (or HOMO) energy (hartree) = -0.48427 Average Vxc (hartree)= -0.12785
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.48427
ETOT 5 -2.7881665253650 -2.016E-06 7.452E-08 1.105E-01
prteigrs : about to open file t13o_EIG
Fermi (or HOMO) energy (hartree) = -0.48625 Average Vxc (hartree)= -0.12785
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.48625
ETOT 6 -2.7881666266083 -1.012E-07 3.162E-09 2.055E-03
prteigrs : about to open file t13o_EIG
Fermi (or HOMO) energy (hartree) = -0.48586 Average Vxc (hartree)= -0.12784
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.48586
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.36012120E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.36050675E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.36055613E-06 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum residual= 3.162E-09 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -1.012E-07, res2: 2.055E-03, residm: 3.162E-09, diffor: null, }
etotal : -2.78816663E+00
entropy : 0.00000000E+00
fermie : -4.85861392E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.36012120E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.36050675E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.36055613E-06, ]
pressure_GPa: 9.8866E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
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 1.87488694
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.620E-10; max= 31.620E-10
0.2500 0.2500 0.2500 1 3.16195E-09 kpt; spin; max resid(k); each band:
3.16E-09
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= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
prteigrs : about to open file t13o_EIG
Fermi (or HOMO) energy (hartree) = -0.48586 Average Vxc (hartree)= -0.12784
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.48586
Total charge density [el/Bohr^3]
) Maximum= 2.3501E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 2.2155E+00 at reduced coord. 0.0000 0.9844 0.0000
) Minimum= 7.4050E-05 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 7.4689E-05 at reduced coord. 0.5000 0.4844 0.5000
Integrated= 2.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.74752864911534E+00
hartree : 9.53274041438546E-01
xc : -9.38479853075998E-01
Ewald energy : -1.13491899179226E+00
psp_core : 3.39230663301518E-03
local_psp : -4.41896255217930E+00
non_local_psp : -2.26747598974341E-07
total_energy : -2.78816662660826E+00
total_energy_eV : -7.58698723422788E+01
band_energy : -9.71722784879634E-01
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 -0.000000000000 -0.000000000000
nonlocal contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
local psp contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
residual contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.36012120E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.36050675E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.36055613E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.8866E-02 GPa]
- sigma(1 1)= -9.88581620E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.88695055E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.88709583E-02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 4.00260200E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 2.00000000E+02 Hartree
etotal -2.7881666266E+00
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ixc 24
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt 0
P mkmem 1
natom 1
nband 1
ngfft 64 64 64
nkpt 1
nline 3
nstep 6
nsym 8
ntypat 1
occ 2.000000
prtvol 10
spgroup 47
strten -3.3601211952E-06 -3.3605067540E-06 -3.3605561325E-06
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
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
tolwfr 1.00000000E-14
typat 1
znucl 2.00000
================================================================================
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] 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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [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= 0.8 wall= 0.8
================================================================================
Calculation completed.
.Delivered 8 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.8 wall= 0.8
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