[Pw_forum] ph with vdw-dft

[stefano de gironcoli]

Dear Kanak,

vdW-D is an empirical correction added to the energy of a DFT calculation.
If you are looking for the electronic contribution to the static 
dielectric constant
(\epsilon_\infty) there is no contribution to it coming from vdW-D.
So you can compute it by just switching off the vdW-D option.

However, if ionic relaxation is to be included (\epsilon_0), phonons are 
needed and vdW-D is
currently not implemented.

stefano

On 29/08/2015 17:36, Kanak Datta wrote:
> Dear researchers
>
> I want to calculate the static dielectric constant for multilayer 
> MoS2. I have been using vdw corrected DFT method for relaxation and 
> scf calculations. However while using ph package, I am getting the 
> following message
>  "     Error in routine phq_readin (1):
>      The phonon code with DFT-D is not yet available"
> I am using version 5.1.2 for my calculations.
>
> Is there a way that I can use ph package with vdw corrected DFT method 
> for static dielectric constant calculation?
>
> Thanks in advance
>
> Kanak, EEE, BUET
>
>
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