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

[Thomas Brumme]

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 <dalcorso at sissa.it 
> <mailto: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>
>     > > <mailto: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.
>     > >
>     > >
>     > >  _______________________________________________
>     > >     Pw_forum mailing list
>     > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     <mailto:Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>>
>     > > http://pwscf.org/mailman/listinfo/pw_forum
>     > >
>     > >
>     > >
>     > >
>     > > --
>     > > 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>
>     > >
>     > >
>     > >
>     > > _______________________________________________
>     > > Pw_forum mailing list
>     > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     > > http://pwscf.org/mailman/listinfo/pw_forum
>     >
>     > _______________________________________________
>     > Pw_forum mailing list
>     > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
>
> -- 
> 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
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160426/f89fd2e3/attachment.html>