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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 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t96/t96.abi
- output file -> t96.abo
- root for input files -> t96i
- root for output files -> t96o
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 5
lnmax = 5 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 4
mpw = 69 nfft = 4096 nkpt = 4
================================================================================
P This job should need less than 1.738 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.019 Mbytes ; DEN or POT disk file : 0.033 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 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00000000E+00
densty 1.10000000E+00
diemac 1.50000000E+00
ecut 1.20000000E+00 Hartree
- fftalg 512
ixc 3
kpt 0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
kptopt 0
mixalch 5.00000000E-01 5.00000000E-01
P mkmem 4
natom 2
nband 4
ngfft 16 16 16
nkpt 4
npsp 2
nsym 1
ntypalch 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000
spgroup 1
toldfe 1.00000000E-12 Hartree
typat 1 1
wtk 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 -7.9376581289E-01
0.0000000000E+00 0.0000000000E+00 7.9376581289E-01
xcart 0.0000000000E+00 0.0000000000E+00 -1.5000000000E+00
0.0000000000E+00 0.0000000000E+00 1.5000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 -1.5000000000E-01
0.0000000000E+00 0.0000000000E+00 1.5000000000E-01
ziontypat 4.00000000E+00
znucl 14.00000 32.00000
================================================================================
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: 2, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 1.2, 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: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 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= 16 16 16
ecut(hartree)= 1.200 => boxcut(ratio)= 3.24462
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= 3.158273 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/PseudosGTH_pwteter/14si.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/14si.pspgth
- Goedecker-Teter-Hutter Fri May 31 17:22:04 EDT 1996
- 14.00000 4.00000 960531 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4400000
cc1= -6.9136286; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4243338; h1s= 3.2081318; h2s= 2.5888808
rrp= 0.4853587; h1p= 2.6562230
- 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= -4.40972757
--- l ekb(1:nproj) -->
0 0.868920 0.186986
1 0.169080
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/32ge_lda.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/32ge_lda.fhi
- Germanium, fhi98PP : Troullier Martins-type, LDA PW+x, l=1 local
- 32.00000 4.00000 140700 znucl, zion, pspdat
6 7 1 1 529 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm : epsatm= 21.87011590
--- l ekb(1:nproj) -->
0 8.047411
pspatm: atomic psp has been read and splines computed
1.39683107E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 67.000 66.970
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.8987425837392 -6.899E+00 1.433E-03 5.823E+00
ETOT 2 -6.9090953639992 -1.035E-02 4.637E-07 1.907E-01
ETOT 3 -6.9095373478570 -4.420E-04 9.647E-06 2.888E-02
ETOT 4 -6.9095637002947 -2.635E-05 1.540E-06 9.151E-03
ETOT 5 -6.9095948718640 -3.117E-05 6.493E-07 2.337E-03
ETOT 6 -6.9096057461606 -1.087E-05 7.549E-08 2.499E-06
ETOT 7 -6.9096057510635 -4.903E-09 3.776E-11 1.966E-08
ETOT 8 -6.9096057511511 -8.751E-11 6.029E-12 1.775E-09
ETOT 9 -6.9096057511578 -6.732E-12 3.394E-13 2.721E-11
ETOT 10 -6.9096057511580 -1.892E-13 4.369E-15 4.466E-12
ETOT 11 -6.9096057511580 -1.954E-14 3.334E-16 1.097E-13
At SCF step 11, etot is converged :
for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-12
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.16440738E-04 sigma(3 2)= 2.75355503E-12
sigma(2 2)= 4.16440738E-04 sigma(3 1)= 1.49898322E-12
sigma(3 3)= -1.77050178E-03 sigma(2 1)= -2.86262832E-13
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -1.954E-14, res2: 1.097E-13, residm: 3.334E-16, diffor: null, }
etotal : -6.90960575E+00
entropy : 0.00000000E+00
fermie : -1.44222115E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.16440738E-04, -2.86262832E-13, 1.49898322E-12, ]
- [ -2.86262832E-13, 4.16440738E-04, 2.75355503E-12, ]
- [ 1.49898322E-12, 2.75355503E-12, -1.77050178E-03, ]
pressure_GPa: 9.1952E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 1.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 1.18128818E-10, 1.49339597E-10, -7.29523717E-01, ]
- [ -1.18128818E-10, -1.49339597E-10, 7.29523717E-01, ]
force_length_stats: {min: 7.29523717E-01, max: 7.29523717E-01, mean: 7.29523717E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.51989598
2 2.00000 1.51989600
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.653E-17; max= 33.339E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 -0.150000000000
0.000000000000 0.000000000000 0.150000000000
rms dE/dt= 4.2119E+00; max dE/dt= 7.2952E+00; dE/dt below (all hartree)
1 0.000000014265 -0.000000013104 7.295237178773
2 0.000000016628 -0.000000010118 -7.295237155463
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.79376581288500
2 0.00000000000000 0.00000000000000 0.79376581288500
cartesian forces (hartree/bohr) at end:
1 0.00000000011813 0.00000000014934 -0.72952371671178
2 -0.00000000011813 -0.00000000014934 0.72952371671178
frms,max,avg= 4.2119071E-01 7.2952372E-01 -1.545E-09 1.161E-09 -1.165E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000607443 0.00000000767935 -37.51361466097956
2 -0.00000000607443 -0.00000000767935 37.51361466097956
frms,max,avg= 2.1658496E+01 3.7513615E+01 -7.943E-08 5.971E-08 -5.993E-08 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t96o_EIG
Fermi (or HOMO) energy (hartree) = -0.14422 Average Vxc (hartree)= -0.17314
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.0000 0.0000 -0.3750 (reduced coord)
-0.43659 -0.22134 -0.14422 -0.14422
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 : 2.51303758268947E+00
hartree : 2.42871079597530E+00
xc : -2.13265747822429E+00
Ewald energy : -3.40312010772530E+00
psp_core : 1.39683106670002E-01
local_psp : -8.10576769497255E+00
non_local_psp : 1.65050804442937E+00
total_energy : -6.90960575115800E+00
total_energy_eV : -1.88019934416024E+02
band_energy : -1.86414019644025E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.16440738E-04 sigma(3 2)= 2.75355503E-12
sigma(2 2)= 4.16440738E-04 sigma(3 1)= 1.49898322E-12
sigma(3 3)= -1.77050178E-03 sigma(2 1)= -2.86262832E-13
-Cartesian components of stress tensor (GPa) [Pressure= 9.1952E+00 GPa]
- sigma(1 1)= 1.22521075E+01 sigma(3 2)= 8.10123724E-08
- sigma(2 2)= 1.22521074E+01 sigma(3 1)= 4.41016014E-08
- sigma(3 3)= -5.20899520E+01 sigma(2 1)= -8.42214187E-09
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00000000E+00
densty 1.10000000E+00
diemac 1.50000000E+00
ecut 1.20000000E+00 Hartree
etotal -6.9096057512E+00
fcart 1.1812881839E-10 1.4933959692E-10 -7.2952371671E-01
-1.1812881839E-10 -1.4933959692E-10 7.2952371671E-01
- fftalg 512
ixc 3
kpt 0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
kptopt 0
mixalch 5.00000000E-01 5.00000000E-01
P mkmem 4
natom 2
nband 4
ngfft 16 16 16
nkpt 4
npsp 2
nsym 1
ntypalch 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000
spgroup 1
strten 4.1644073816E-04 4.1644073775E-04 -1.7705017806E-03
2.7535550327E-12 1.4989832161E-12 -2.8626283198E-13
toldfe 1.00000000E-12 Hartree
typat 1 1
wtk 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 0.0000000000E+00 -7.9376581289E-01
0.0000000000E+00 0.0000000000E+00 7.9376581289E-01
xcart 0.0000000000E+00 0.0000000000E+00 -1.5000000000E+00
0.0000000000E+00 0.0000000000E+00 1.5000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 -1.5000000000E-01
0.0000000000E+00 0.0000000000E+00 1.5000000000E-01
ziontypat 4.00000000E+00
znucl 14.00000 32.00000
================================================================================
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= 0.3 wall= 0.4
================================================================================
Calculation completed.
.Delivered 14 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.3 wall= 0.4
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