[Pw_forum] init_london Error

[Vikas Varshney]

Dear Giuseppe,
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?

Best Regards,
Vikas
On Thu, Jun 23, 2011 at 5:52 AM, Giuseppe Mattioli <
giuseppe.mattioli at mlib.ism.cnr.it> wrote:

>
> Dear Vikas
> You can also use the ab-initio implementation of vdW forces by switching on
> the input_dft="vdw-df" flag.
> HTH
> Giuseppe
>
>
> On Tuesday 21 June 2011 16:40:02 Vikas Varshney 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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>    Giuseppe Mattioli
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