Thanks Duy, I appreciate it very much. I did that. I wanted to see how the units were converted.
Best Regards, Vikas On Tue, Jun 21, 2011 at 5:52 PM, Duy Le <ttduyle at gmail.com> wrote: > I don't remember. You can always calculate it easily: > the ratio between C6 (or R0) of Cacbon in mm_dispersion.f90 and in > dft-d3 code will give you an idea how to convert them. > -------------------------------------------------- > 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 3:19 PM, Vikas Varshney <vv0210 at gmail.com> wrote: > > 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 > >> > > > > > > _______________________________________________ > > 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/20110622/22b84c21/attachment.htm
