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.Version 8.0.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu5.3 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 : Mon 4 Apr 2016.
- ( at 09h34 )
- input file -> t17.in
- output file -> t17.out
- root for input files -> t16o
- root for output files -> t17o
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1 (WVL).
wvl_hgrid = 0.700 nwfshist = 8 wvl_crmult = 4.500 wvl_frmult = 8.000
tl_radius = 0.000 tl_nprccg = 30
natom = 2 ntypat = 2 nstates = 5 nsppol = 1
================================================================================
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 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 --------
- accesswff 3
acell 2.5000000000E+01 2.0000000000E+01 2.0000000000E+01 Bohr
amu 1.20110000E+01 1.59994000E+01
ecut 5.00000000E+00 Hartree
- fftalg 312
icoulomb 1
irdwfk 1
iscf 0
istwfk 1
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 2.00000000E+04
natom 2
nband 5
ngfft 54 45 45
nkpt 1
nscforder 14
nstep 4
nsym 1
ntypat 2
nwfshist 8
occ 2.000000 2.000000 2.000000 2.000000 2.000000
optforces 0
optstress 0
prtden 0
spgroup 1
tolwfr 1.00000000E-04
typat 1 2
usewvl 1
wvl_crmult 4.50000000E+00
wvl_frmult 8.00000000E+00
wvl_hgrid 7.00000000E-01
wvl_nprccg 15
xangst 6.0855378988E+00 5.2917720859E+00 5.2917720859E+00
7.1438923160E+00 5.2917720859E+00 5.2917720859E+00
xcart 1.1500000000E+01 1.0000000000E+01 1.0000000000E+01
1.3500000000E+01 1.0000000000E+01 1.0000000000E+01
xred 4.6000000000E-01 5.0000000000E-01 5.0000000000E-01
5.4000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 6.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- nproc = 1 -> not optimal: autoparal keyword recommended in input file
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (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 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= 1.0000000E+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 45 45
ecut(hartree)= 5.000 => boxcut(ratio)= 2.14587
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv8.0.3/gonze/8.0.3-private/tests/Pspdir/PseudosGTH_pwteter/06c.pspgth
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv8.0.3/gonze/8.0.3-private/tests/Pspdir/PseudosGTH_pwteter/06c.pspgth
- C SG LDA PSP
- 6.00000 4.00000 960509 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.3464730
cc1= -8.5753285; cc2= 1.2341279; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.3045228; h1s= 9.5341929; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
radii_cf(1)= 1.4823130; radii_cf(2)= 0.2500000; rad_cov= 1.4600000
- Local part computed in real space.
| dr spline step is : 0.0125831
| r > 37.7491722 is set to 0.
| last non-nul potential value is : -0.1059626
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= -0.17502530
--- l ekb(1:nproj) -->
0 0.954439
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/gonze/ABINIT/ABINITv8.0.3/gonze/8.0.3-private/tests/Pspdir/PseudosGTH_pwteter/08o.pspgth
- pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv8.0.3/gonze/8.0.3-private/tests/Pspdir/PseudosGTH_pwteter/08o.pspgth
- O SG LDA PSP
- 8.00000 6.00000 960531 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2477535
cc1= -16.4822284; cc2= 2.3701353; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.2222028; h1s= 18.1996387; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
radii_cf(1)= 1.1453720; radii_cf(2)= 0.2400000; rad_cov= 1.3800000
- Local part computed in real space.
| dr spline step is : 0.0125831
| r > 37.7491722 is set to 0.
| last non-nul potential value is : -0.1589439
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= 0.06936534
--- l ekb(1:nproj) -->
0 0.707809
pspatm: atomic psp has been read and splines computed
-1.05659954E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t16o_WFK.nc
setup2: nwvl coarse and fine are 3640 160
================================================================================
iter Etot(hartree) deltaE(h) grdnorm vres2
ETOT 1 -21.378102739958 -2.138E+01 9.480E-03 3.941E-04
ETOT 2 -21.378230166420 -1.274E-04 5.891E-03 7.709E-04
ETOT 3 -21.378317320067 -8.715E-05 1.659E-03 2.773E-05
ETOT 4 -21.378324836015 -7.516E-06 9.875E-04 7.424E-05
scprqt: WARNING -
nstep= 4 was not enough SCF cycles to converge;
maximum grdnorm= 9.875E-04 exceeds tolwfr= 1.000E-04
================================================================================
----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
0.481813327068 0.500000000000 0.500000000000
0.632189266917 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 3.39102959867243 3.51902843712350 3.51902843712350
2 4.44938401585243 3.51902843712350 3.51902843712350
length scales= 13.300000000000 13.300000000000 13.300000000000 bohr
= 7.038056874247 7.038056874247 7.038056874247 angstroms
prteigrs : about to open file t17o_EIG
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= -0.00852
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.15063 -0.53317 -0.46074 -0.46052 -0.31828
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 1.56738954024002E+01
Hartree energy = 2.90798008389233E+01
XC energy = -4.98591091404469E+00
Ion-ion energy = 1.20000000000000E+01
PspCore energy = 0.00000000000000E+00
Loc. psp. energy= -7.49046595551207E+01
NL psp energy= 1.75854586941707E+00
>>>>>>>>> Etotal= -2.13783283584248E+01
"Double-counting" decomposition of free energy:
Band energy = -5.84713352360036E+00
Ion-ion energy = 1.20000000000000E+01
PspCore energy = 0.00000000000000E+00
Dble-C XC-energy= -2.75316441035326E+01
>>>> Etotal (DC)= -2.13787776271330E+01
--------------------------------------------------------------------------------
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 3
acell 1.3300000000E+01 1.3300000000E+01 1.3300000000E+01 Bohr
amu 1.20110000E+01 1.59994000E+01
ecut 5.00000000E+00 Hartree
etotal -2.1378324836E+01
fcart 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
- fftalg 312
icoulomb 1
irdwfk 1
iscf 0
istwfk 1
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 2.00000000E+04
natom 2
nband 5
ngfft 54 45 45
nkpt 1
nscforder 14
nstep 4
nsym 1
ntypat 2
nwfshist 8
occ 2.000000 2.000000 2.000000 2.000000 2.000000
optforces 0
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 2
usewvl 1
wvl_crmult 4.50000000E+00
wvl_frmult 8.00000000E+00
wvl_hgrid 7.00000000E-01
wvl_nprccg 15
xangst 3.3910295987E+00 3.5190284371E+00 3.5190284371E+00
4.4493840159E+00 3.5190284371E+00 3.5190284371E+00
xcart 6.4081172500E+00 6.6500000000E+00 6.6500000000E+00
8.4081172500E+00 6.6500000000E+00 6.6500000000E+00
xred 4.8181332707E-01 5.0000000000E-01 5.0000000000E-01
6.3218926692E-01 5.0000000000E-01 5.0000000000E-01
znucl 6.00000 8.00000
================================================================================
- 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] Sharing electronic structure and crystallographic data with ETSF_IO
- D. Caliste, Y. Pouillon, M.J. Verstraete, V. Olevano, X. Gonze,
- Comput. Physics Communications 179, 748 (2008).
- Comment : to be cited in case the ETSF_IO file format is used, i.e. accesswff=3.
-
- [2] 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.
-
- [3] ABINIT : First-principles approach of materials and nanosystem properties.
- 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
- Computer Phys. Comm. 180, 2582-2615 (2009).
- 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/about/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
-
- [4] A brief introduction to the ABINIT software package.
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
- Z. Kristallogr. 220, 558-562 (2005).
- Comment : the second generic paper describing the ABINIT project. Note that this paper
- should be cited especially if you are using the GW part of ABINIT, as several authors
- of this part are not in the list of authors of the first or third paper.
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
- the licence allows the authors to put it on the Web).
-
- And optionally:
-
- [5] First-principles computation of material properties : the ABINIT software project.
- X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
- M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
- Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
- Comment : the original paper describing the ABINIT project.
-
- Proc. 0 individual time (sec): cpu= 23.6 wall= 3.9
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 23.6 wall= 3.9
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