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 <[email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
