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 > >
