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