[Pw_forum] init_london Error

Vikas Varshney vv0210 at gmail.com
Tue Jun 21 16:40:02 CEST 2011

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

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


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

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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