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 num
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
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.
> Because "nat" means
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 input is the number
> o
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
impleme
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...
>
> S
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, Thomas Brumme wrote:
>
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"