[Pw_forum] init_london Error

[Vikas Varshney]

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
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110621/21d02100/attachment.htm