[Pw_forum] init_london Error

[Vikas Varshney]

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).
> >>> >
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