[Pw_forum] semiempirical dispersion correction

[Giuseppe Mattioli]

Dear Tone
Thank you for pointing out this!
When I messed up D2 years ago, hardcoding was the only way.
Best
Giuseppe

Tone Kokalj <tone.kokalj at ijs.si> ha scritto:

> On Thu, 2017-04-27 at 17:32 +0200, Giuseppe Mattioli wrote:
>> 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.
>
> There is a much more elegant way to do this: you can change the
> C6 coefficient of any atomic-type using the london_c6 variable in the
> &SYSTEM namelist, i.e.:
>
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm140629872257200
>
> Best regards, Tone
> --
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
> (tel: +386-1-477-3523 // fax: +386-1-251-9385)
>
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