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 <[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.
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
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Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
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