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
