<br>Dear Giuseppe, <br>Thanks for your email. Although, I finished my calculations successfully by .london. flag, I wanted to ask if input=dft="vdw-df" does the same thing?<br><br>Best Regards,<br>Vikas<br><div class="gmail_quote">
On Thu, Jun 23, 2011 at 5:52 AM, Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it">giuseppe.mattioli@mlib.ism.cnr.it</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;">
<br>
Dear Vikas<br>
You can also use the ab-initio implementation of vdW forces by switching on<br>
the input_dft="vdw-df" flag.<br>
HTH<br>
Giuseppe<br>
<div><div></div><div class="h5"><br>
<br>
On Tuesday 21 June 2011 16:40:02 Vikas Varshney 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>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>%%% from init_london : error # 1<br>
> atom W not found<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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<br>
> 6th 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<br>
> mentioning that they have approached this problem further and referred me<br>
> to his 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>
<br>
<br>
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Giuseppe Mattioli <br>
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