[Pw_forum] init_london Error

[Vikas Varshney]

Dear Duy,
Thank you very much for the input. I will look into that today itself.

Best Regards,
Vikas

On Tue, Jun 21, 2011 at 10:51 AM, Duy Le <ttduyle at gmail.com> wrote:

> Dear Vikas,
> One simplest thing you can do is to read the DFT-D2 part of DFT-D3
> code provided by Grimme's group (http://toc.uni-muenster.de/DFTD3/)
> You will be able to find all necessary coefficients for all atoms with
> Z<=86. Then you have to add them to mm_dispersion.f90. Recompile QE,
> then you are good to go.
> --------------------------------------------------
> Duy Le
> PhD Candidate
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Tue, Jun 21, 2011 at 10:40 AM, Vikas Varshney <vv0210 at gmail.com> wrote:
> > Dear All,
> >
> > I am trying to relax my WS2 unit cell structure using vc-relax (using PBE
> > pps) and I want to include disperson corrections to it. So, I tried using
> > the london flag = .true. However, on starting my job I got an error
> >
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from  init_london  : error #         1
> >      atom W   not found
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > After going through mm_dispersion.f90, I found that the vdw_radius and
> c_6
> > parameters are given for first 54 atoms only (which corresponds to first
> 5
> > periods of periodic table). Tungsten (W), with atomic number of 74 is in
> 6th
> > period.
> >
> > I emailed Prof. Stefan Grimme (author of the references that are
> mentioned
> > in mm_dispersion.f90) if anything was further pursued. He replied
> mentioning
> > that they have approached this problem further and referred me to his
> > website,
> >
> > http://toc.uni-muenster.de/DFTD3/
> >
> > and told me that this has already been implemented into major QM codes.
> >
> > Mentioning that, I have few questions.
> > 1. I wanted to ask if QE has incorporated the additions DFT-D, recently.
> > 2. Are there any other ways to incorporate dispersion interactions in
> > calculations in DFT.
> >
> > Currently, I am running my simulations on 4.2 version of the code that I
> > downloaded few months ago. I would high appreciate your insights in how
> > should I go about solving this problem regarding dispersion interactions
> in
> > Tungsten.
> >
> > Looking forward for a positive reply.
> >
> > Best Regards,
> >
> > Vikas Varshney,
> > Computational Materials Scientist,
> > Wright-Patterson Air Force Base, Dayton-OH (USA).
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110621/88b07477/attachment-0001.htm