[Pw_forum] Empirical van-der-waals correction

[Axel Kohlmeyer]

On Wed, 2009-05-06 at 18:43 -0400, yuning wu wrote:
> Dear all,
> 
> I am interested in the empirical Van der Waals correction to DFT
> recently. Based on the information from previous discussion, the code
> of doing that (espresso/CPV/vanderwaals.f90) has already been
> developed. My question is, is this file included when compiling the
> package? If yes, how to use this function? If not, what should I do to
> include this file during compiling? Thanks.

dear yuning,

this code was written for the FPMD branch of the CP code in Q-E, quite
a while back and has only coefficients for C and H parametrized for 
poly-ethane hard-coded, if i remember correctly. if you want to use this
method in Q-E, you will first have to spend some time programming, which
in turn means some reading of the code, which would be easier if you
understood some italian, as most comments seems to be in that language. 

the good news is, that the code flow of the empirical vdw correction 
is fairly straightforward to understand and to implement, so it should
still be not impossible to make this work in a more general fashion.

cheers,
   axel.

> 
> Best,
> Yuning
> 
> 
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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