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

[Andrea Dal Corso]

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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