[Pw_forum] semiempirical dispersion correction

[Giuseppe Mattioli]

Dear Alexandra
AFAIK, D3 is not implemented in QE
If you want something better than D2 (not the best for metal surfaces, admittedly) you should use one of the (many) ab initio vdwdf approaches 
available in the code. Anyway, with D2 you can reconfigure the C6 coefficient of every species to exclude (maybe using dummy names for involved atoms) 
whatever atom you want. Look into mm_dispersion.f90, change the values and recompile the code.
HTH
Giuseppe

On Thursday, April 27, 2017 05:16:24 PM Alexandra Davila wrote:
> Dear QE-user,
> 
> I would like to know if the semiempirical D3 dispersion correction
> scheme of Grimme is in QE implemented.
> And is it possible to exclude the dispersion correction from some metal
> layers of my system? If  yes, how?
> 
> thanks a lot,

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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