[CPMD-list] VDW / molecular crystals !!

[bala at jncasr.ac.in]

Hi Imad,
   To my knowledge, yes. The vdW correction as implemented in CPMD should
work for crystals too. Note that the -(1/R^6) interaction is calculated
for pairs within the primary simulation box (which could be one or many
unit cells).

    In my runs with vdW correction too, I see no explicit mention of the
vdW energy. Note however, that the vdW contribution to the total
energy could be quite small (1 a.u. of energy = 315777K, which is much
larger than typical vdW strengths). The contribution becomes
significant in energy differences though...

Best,
Bala
http://www.jncasr.ac.in/bala

> Dear CPMD users,
>
> I am currently trying to perform  calculations with Van der Waals
> correction on some molecular crystals.
>
> I am just wondering if the VDW correction is implemented in CPMD for
> crystals (Where the point group is fixed and multiple k-points sampling is
> involved !!!) ???
>
> I have done some tests on molecules (Wave function optimization ) and at
> the end when the energy decomposition is given, no explicit value is given
> for the VDW contribution !!??? is it normal ?
>
> Thank you in advance,
> Imad
>
>
>
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