[Pw_forum] DFT-DF

[Pascal BOULET]

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://lists.quantum-espresso.org/pipermail/users/attachments/20140519/8155ccc0/attachment.html>