[Pw_forum] Regarding consistency of DFT in psuedopotentials and in pw input file for van der Waals correction
prasenjit.jnc at gmail.com
Sat Feb 28 11:16:04 CET 2015
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".
Dr. Homi Bhabha Road, Pashan
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