On Tue, 2016-04-26 at 13:05 +0200, Thomas Brumme wrote: > Dear Paolo, > > thanks to this conversation I learned that one can use Wyckoff position > in QE - when was it implemented? > Anyway, I directly wanted to try it with a system I'm studying just to > realize that it is not working... > > Space group 62 (Pnma) has only the Wyckoff position 4a, 4b, 4c > implemented, position 8d is missing. > See also: > http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=62
Positions that require three coordinates to be specified do not require any label. You do not need to modify the code, just omit the 8d label. HTH, Andrea > > However, I can' implement it by just editing wypos.f90 as there are only > 2 possible input parameters inp1 and inp2 > and I don't want to change all other positions in the code where wypos > is used (it would take some time which I don't > have) but it should be mentioned in the description explicitly that > positions where one needs three independent > parameters are not supported ;) Otherwise people like me could start to > wonder why there is an error > > "position not available" > > and ask questions like "What is wrong with my input?"... Well, at least > I didn't ask this question... > > Regards > > Thomas > > On 04/25/2016 09:38 PM, Paolo Giannozzi wrote: > > 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 <[email protected] > > <mailto:[email protected]>> 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 > > [email protected] <mailto:[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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
