[Pw_forum] Regarding consistency of DFT in psuedopotentials and in pw input file for van der Waals correction

[Prasenjit Ghosh]

Dear all,

While using the different van der Waals functionals often people use a
different description of the exchange & correlation in the pseudopotential
files and override those with the appropriate value of input_dft in the pw
input file. For example I generate a pseudopotential with DFT="PBE" and use
that to do a calculation where in the input file I use input_dft="rVV10".

I was wondering whether this is the correct way to do it? In principle one
should generate the pseudopotential also with DFT="rVV10".

With regards,

Prasenjit

PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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