In the latest version (the one just released), positions that require three parameters can be specified either as "Si 8c x y z" or as "Si x y z". Moreover, a bug was fixed.
Paolo On Tue, Apr 26, 2016 at 2:32 PM, Andrea Dal Corso <dalco...@sissa.it> wrote: > 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 <ahar...@gmail.com > > > <mailto: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 <mailto: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 > > > > > > > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > Pw_forum@pwscf.org > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > 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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