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

[Thomas Brumme]

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

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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-- 
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg

Tel:  +49 (0)40 8998 6557

email: Thomas.Brumme at mpsd.mpg.de

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