[Pw_forum] vdW

[Paolo Giannozzi]

Nothing of interest for the general user, actually, but very useful
for debugging. They are the indices that define what functional is
actually used. DFT labels (e.g. vdW-DF) are translated into 6 indices:
exchange, correlation, gradient correction to exchange, to
correlation, non-local contribution, meta-GGA contribution. See
Modules/funct.f90 (if you dare to: it is quite complex).

Paolo

On Wed, May 31, 2017 at 12:26 PM, Alexandra Davila
<davila at theo-physik.uni-kiel.de> wrote:
> Hi QE users,
>
> in order to calculate energies with the vdw functional, I have used
> input_dft = 'vdW-DF'.
>
> At the beginning of the output file, it is written:
> Exchange-correlation      = VDW-DF ( 1  4  4  0 1 0)
> what do the ( 1  4  4  0 1 0) numbers mean?
>
> Thanks !
>
> --
> A. Dávila
> AG. Pehlke
> Institut für Theoretische Physik und Astrophysik
> Christian-Albrechts-Universität zu Kiel
> Leibnizstr. 15
> 24118 Kiel
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222