Thank you so much m.m, Shahid Chamran University
On Monday, May 19, 2014 5:38 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote: On Mon, 2014-05-19 at 14:23 +0200, Pascal BOULET wrote: > It's probably due to a FORTRAN writing format which is incompatible > with the size of the real number (above 100?) that should be written. it is definitely due to a format of insufficient length (F7.3, that is, from -99.999 to 999.999), it was fixed some time (1 year) ago: http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Ftrunk% 2Fespresso%2FModules%2Fmm_dispersion.f90&r1=9272&r2=10261 P. >? You can check this by comparing the format in the FORTRAN code (look > in the corresponding *F90 file of PWSCF) and the value of the > coefficient which should be stored somewhere in a file (perhaps in a > *.F90 FORTRAN file as well). > > > > > Pascal > > > mohammad moaddeli <mohammadmoaddeli at yahoo.com> wrote: > > Dear all users, > > > > > > I set london=.true. in the PW input file and the output is: > > ================================================== > > > > Program PWSCF v.5.0.2 (svn rev. 9656) starts on 19May2014 at > > 9:47:57 > >? ? ? This program is part of the open-source Quantum ESPRESSO suite > >? ? ? for quantum simulation of materials; please cite > >? ? ? ? ? "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 > > (2009); > >? ? ? ? ? URL http://www.quantum-espresso.org";, > >? ? ? in publications or presentations arising from this work. More > > details at > >? ? ? http://www.quantum-espresso.org/quote.php > > > >? ? ? Parallel version (MPI), running on? ? 8 processors > >? ? ? R & G space division:? proc/nbgrp/npool/nimage =? ? ? 8 > > > >? ? ? Current dimensions of program PWSCF are: > >? ? ? Max number of different atomic species (ntypx) = 10 > >? ? ? Max number of k-points (npk) =? 40000 > >? ? ? Max angular momentum in pseudopotentials (lmaxx) =? 3 > >? ? ? Waiting for input... > >? ? ? Reading input from standard input > > > >? ? ? ------------------------------------- > >? ? ? Parameters for Dispersion Correction: > >? ? ? ------------------------------------- > >? ? ? ? atom? ? ? VdW radius? ? ? C_6? ? > > > >? ? ? ? C? ? ? ? ? 2.744? ? ? ? 60.710 > >? ? ? ? Au? ? ? ? 3.349? ? ? ? ******* > > > >? ? ? Subspace diagonalization in iterative solution of the > > eigenvalue problem: > >? ? ? a serial algorithm will be used > > > >? ? ? Parallelization info > >? ? ? -------------------- > >? ? ? sticks:? dense? smooth? ? PW? ? G-vecs:? ? dense? smooth > > PW > >? ? ? Min? ? ? ? 287? ? 287? ? 85? ? ? ? ? ? ? ? 27529? ? 27529 > > 4417 > >? ? ? Max? ? ? ? 288? ? 288? ? 86? ? ? ? ? ? ? ? 27534? ? 27534 > > 4424 > >? ? ? Sum? ? ? ? 2297? ? 2297? ? 687? ? ? ? ? ? ? 220247? 220247 > > 35371 > > > >? ? ? bravais-lattice index? ? =? ? ? ? ? ? 8 > >? ? ? lattice parameter (alat)? =? ? ? 4.6391? a.u. > >? ? ? unit-cell volume? ? ? ? ? =? ? 3112.5884 (a.u.)^3 > >? ? ? number of atoms/cell? ? ? =? ? ? ? ? 13 > >? ? ? number of atomic types? ? =? ? ? ? ? ? 2 > >? ? ? number of electrons? ? ? =? ? ? ? 59.00 > >? ? ? number of Kohn-Sham states=? ? ? ? ? 36 > >? ? ? kinetic-energy cutoff? ? =? ? ? 65.0000? Ry > >? ? ? charge density cutoff? ? =? ? 260.0000? Ry > >? ? ? convergence threshold? ? =? ? ? 1.0E-08 > >? ? ? mixing beta? ? ? ? ? ? ? =? ? ? 0.3000 > >? ? ? number of iterations used =? ? ? ? ? ? 8? plain? ? mixing > >? ? ? Exchange-correlation? ? ? = BLYP ( 1 3 1 3 0) > >? ? ? EXX-fraction? ? ? ? ? ? ? =? ? ? ? 0.00 > >? ? ? nstep? ? ? ? ? ? ? ? ? ? =? ? ? ? ? 200 > > > > ================================================== > > I do not know why the value of C_6 parameter of Au is just a * > > symbol !!!!??? > > > > > > Any help will be appreciated, > > > > > > mm > > Shahid Chamran University > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > >----------------- > Pascal Boulet > Aix-Marseille University > MADIREL Laboratory > Avenue Normandie-Niemen > 13397 Marseille Cedex 20 > Email: pascal.boulet at univ-amu.fr > Tel. +33 413 55 18 10 > Fax +33 413 55 18 50 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140520/908c36c2/attachment.html
