[Pw_forum] semiempirical dispersion correction

[Martin Andersson]

I also want to take the opportunity to thank Tone for that bit of very useful information. It wasn’t available when I developed my modified DFT-D2 method for metals in 2013. I don’t even know how many QE compilations I have with different mm_dispersion.f90 files on our cluster as a result… :) 

Cheers,
————————————————————————
Martin P. Andersson
Associate Professor
Nano-Science Center, Department of Chemistry
University of Copenhagen, Denmark

Tel: +45 3532 0280
Mobile: +46 733 893091
E-mail: ma at nano.ku.dk
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> On 27 Apr 2017, at 20:42, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> wrote:
> 
> 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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> 
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