Dear Duy, All, I have converted the R0 from the dftd3.f code to QE code (from Angs to Bohr with 1.1 further scaling factor). However, I dont know what is the scaling factor that is used for C6 in mm_dispersion.f90. Any insight will be highly appreciated.
Best Regards, Vikas Varshney, Computational Materials Scientist, Wright-Patterson Air Force Base, Dayton-OH (USA). On Tue, Jun 21, 2011 at 11:27 AM, Vikas Varshney <vv0210 at gmail.com> wrote: > 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/20110621/21d02100/attachment.htm
