vdW (dispersion) correction and density functional perturbation theory.

[hszhao.cn@gmail.com]

Based on the description here:

Note, however, that these correction schemes are currently not available for calculations based on density functional perturbation theory.

So, in DFPT-related calculations, how do I apply vdW (dispersion) correction?

Regards,
Zhao

[hszhao.cn@gmail.com]

See here for the related discussion.

[merzuk.kaltak]

Dear Zhao,
would you be more specific about "related DFPT-calculations"?
Are you interested in Piezo dielectric tensors and Born effective charges, etc. or in phonons?

[hszhao.cn@gmail.com]

Dear merzuk.kaltak,

I am only discussing this issue in general. There are currently no calculations related to any specific physical properties in my case.

[merzuk.kaltak]

Understood,
Piezo dielectric tensors and Born effective charges might be evaluated for this set of functionals with LCALCEPS and LPEAD.