[Pw_forum] Parameters for Dispersion Correction

[Martin Andersson]

Hi Valentina,

If it runs without errors, it’s fine. I remember a colleague of mine changed the output format in the mm_dispersion.f90 file and recompiled. The **** comes from the chosen output in that file.

If it crashes, then there are no parameter files for it and you’ll have to put them in and recompile. 

Cheers,
Martin
————————————————————————
Martin P. Andersson
Assistant Professor
Nano-Science Center, Department of Chemistry
University of Copenhagen, Denmark

Tel: +45 3532 0280
Mobile: +46 733 893091
E-mail: ma at nano.ku.dk
————————————————————————









On 09 Jun 2014, at 16:00, Valentina Cantatore <valecantatore at gmail.com> wrote:

> Hi everyone!
> 
> I'm trying to use the Grimme dispersion correction in my calculations.
> The studied system is CH3NH3PbI3. 
> 
> Since I'm using the v.5.0.2 (svn rev. 9656) of the program I used the keyword london='.true.'
> 
> 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? Or am I wrong in something?
> 
> Thank you for your answers.
> 
> Valentina Cantatore
> PostDoc Researcher @ DISIT - Università del Piemonte Orientale
> Alessandria, Italy
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