[Pw_forum] Parameters for Dispersion Correction

[Paolo Giannozzi]

On Mon, 2014-06-09 at 16:00 +0200, Valentina Cantatore wrote:

> I'm trying to use the Grimme dispersion correction in my calculations
> [..] The problem is that I have in the output the following lines:

> 
>  -------------------------------------
>      Parameters for Dispersion Correction:
>      -------------------------------------
>        atom      VdW radius       C_6
> 
>         Pb         3.673        *******
>         I          3.575        *******
>         C          2.744         60.710
>         N          2.640         42.670
>         H          1.892          4.857

> Does it mean that C_6 are not defined for Pb and I? 

no, it means that they don't fit the format. Fixed some time ago:
http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%
2F&view=rev&revision=10261

P.

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