OK, I used 5.3.0... I will definitely use this feature in future...
Thanks for the clarifications Andrea & Paolo!
Thomas
On 04/26/2016 02:39 PM, Paolo Giannozzi wrote:
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 <[email protected]
<mailto:[email protected]>> 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
<[email protected] <mailto:[email protected]>
> > <mailto:[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,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216 <tel:%2B39-0432-558216>, fax
+39-0432-558222 <tel:%2B39-0432-558222>
> >
> >
> >
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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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Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
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Tel: +49 (0)40 8998 6557
email: [email protected]
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