Dear Duy, All, <br>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. <br>
<br>Best Regards,<br><br>Vikas Varshney,<br>Computational Materials Scientist,<br>Wright-Patterson Air Force Base, Dayton-OH (USA).<br><br><div class="gmail_quote">On Tue, Jun 21, 2011 at 11:27 AM, Vikas Varshney <span dir="ltr"><<a href="mailto:vv0210@gmail.com">vv0210@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Duy, <br>Thank you very much for the input. I will look into that today itself. <br><br>
Best Regards,<br><font color="#888888">Vikas</font><div><div></div><div class="h5"><br><br><div class="gmail_quote">On Tue, Jun 21, 2011 at 10:51 AM, Duy Le <span dir="ltr"><<a href="mailto:ttduyle@gmail.com" target="_blank">ttduyle@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Vikas,<br>
One simplest thing you can do is to read the DFT-D2 part of DFT-D3<br>
code provided by Grimme's group (<a href="http://toc.uni-muenster.de/DFTD3/" target="_blank">http://toc.uni-muenster.de/DFTD3/</a>)<br>
You will be able to find all necessary coefficients for all atoms with<br>
Z<=86. Then you have to add them to mm_dispersion.f90. Recompile QE,<br>
then you are good to go.<br>
--------------------------------------------------<br>
Duy Le<br>
PhD Candidate<br>
Department of Physics<br>
University of Central Florida.<br>
<br>
"Men don't need hand to do things"<br>
<div><div></div><div><br>
<br>
<br>
On Tue, Jun 21, 2011 at 10:40 AM, Vikas Varshney <<a href="mailto:vv0210@gmail.com" target="_blank">vv0210@gmail.com</a>> wrote:<br>
> Dear All,<br>
><br>
> I am trying to relax my WS2 unit cell structure using vc-relax (using PBE<br>
> pps) and I want to include disperson corrections to it. So, I tried using<br>
> the london flag = .true. However, on starting my job I got an error<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> from init_london : error # 1<br>
> atom W not found<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> After going through mm_dispersion.f90, I found that the vdw_radius and c_6<br>
> parameters are given for first 54 atoms only (which corresponds to first 5<br>
> periods of periodic table). Tungsten (W), with atomic number of 74 is in 6th<br>
> period.<br>
><br>
> I emailed Prof. Stefan Grimme (author of the references that are mentioned<br>
> in mm_dispersion.f90) if anything was further pursued. He replied mentioning<br>
> that they have approached this problem further and referred me to his<br>
> website,<br>
><br>
> <a href="http://toc.uni-muenster.de/DFTD3/" target="_blank">http://toc.uni-muenster.de/DFTD3/</a><br>
><br>
> and told me that this has already been implemented into major QM codes.<br>
><br>
> Mentioning that, I have few questions.<br>
> 1. I wanted to ask if QE has incorporated the additions DFT-D, recently.<br>
> 2. Are there any other ways to incorporate dispersion interactions in<br>
> calculations in DFT.<br>
><br>
> Currently, I am running my simulations on 4.2 version of the code that I<br>
> downloaded few months ago. I would high appreciate your insights in how<br>
> should I go about solving this problem regarding dispersion interactions in<br>
> Tungsten.<br>
><br>
> Looking forward for a positive reply.<br>
><br>
> Best Regards,<br>
><br>
> Vikas Varshney,<br>
> Computational Materials Scientist,<br>
> Wright-Patterson Air Force Base, Dayton-OH (USA).<br>
><br>
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