[Pw_forum] init_london Error

Duy Le ttduyle at gmail.com
Tue Jun 21 16:51:03 CEST 2011

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).
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