I agree. It wasn't clearly explained in the documentation (or maybe it wasn't explained at all) but "nat" for Wyckoff position input is the number of independent sites, not the total number of atoms
Paolo On Mon, Apr 25, 2016 at 8:23 PM, Youssef Aharbil <ahar...@gmail.com> wrote: > Dear han. > Because "nat" means simply the number of lines to be input not the number > of atoms generated via all of wyckoff sites. > > Youssef Aharbil. > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > 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
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