[Pw_forum] DFT-DF

[Paolo Giannozzi]

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
> 
> 
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222