Hello, 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. 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, mmShahid 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140519/8155ccc0/attachment.html
