[Pw_forum] Van der Waals interactions

Eleftheria Gkogkosi elefthe at mail.ntua.gr
Fri Oct 27 22:10:05 CEST 2017


Is it acceptable to set input_dft='vdw-DF' and then also use 
vdw_corr='DFT-D' in order to adjust london_c6(1) parameters?

Or does one have to choose between a) non local functions (e.g. vdw-DF) 
and b) london correction to the, say, PBE functionals?

Eleftheria Gkogkosi

Applied Mathematics & Physics Dept.
National Technical University of Athens

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