[Pw_forum] space_group, crystal_sg, and Wyckoff position still implemented in QE?

[Paolo Giannozzi]

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 <dalcorso at 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 <aharbil at gmail.com
> > > <mailto:aharbil at 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.
> > >
> > >
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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
> > >
> > >
> > >
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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
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