[QE-users] functional in pseudopotential files for Van der Waal correction

Leo Yang 121076797 at qq.com
Wed Jul 22 13:19:01 CEST 2020


Dear QE users,


I am trying to introduce non-local vdw correction to my calculation by using input_dft = 'vdW-DF', which means sla+pw+rpb +vdw1 functionals are used in dft calculation. But only PBE is included in my pseudopotential file. So I want to ask: Are these functionals are all read from my pseudopotential file? If not, where they come from if I introduce them in my input file? It will be very appreciated if you can solve my problem. Thanks.


Best,
Yang Zhou
University of Leeds   
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