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

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

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

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 wrote: > On Tue, 2016-04-26 at 13:05 +0200,

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

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... > >

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

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

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

Dear Prof. Giannozzi, Thank you very much for the clarification. Best regards, Han On Tue, Apr 26, 2016 at 3:38 AM, 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

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

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 wrote: > Dear han. >

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

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@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

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

Dear PWscf users and developers, I am currently using Quantum Espresso 5.3.0 to compute a hexagonal system (R-3c, space group 167). I am wondering if space_group and crystal_sg are still implemented in QE? I keep getting an error message like below: Error in routine read_cards (4): wrong