[Pw_forum] Crystal space group

[GAO Zhe]

Hi, Paolo,

Thank you very much.
I really did not notice this change in versions.
Best Regards,



--
GAO Zhe, Dr.,
Research Engineer,
Gypsum Activity R&D - Asia,
Saint-Gobain Research Shanghai Co., Ltd.,

No. 55, Wenjing-road, Minhang-district, Shanghai, China,
Tel: +86-21-5475-7251


At 2016-12-23 22:42:49, "Paolo Giannozzi" <p.giannozzi at gmail.com> wrote:

From the Doc/release-notes file:
----
New in 5.1.1 version:
[..]
  * Added possibility to provide structure via space-group number and
    Wyckoff positions
---

(5.1.1 was released 2 years ago). Related variables are "space_group" and the "crystal_sg" option for ATOMIC_POSITIONS. They are explained in the documentation


On Fri, Dec 23, 2016 at 3:12 PM, GAO Zhe <flux_ray12 at 163.com> wrote:

Hi, Paliwal,

You may use the small tool - spacegroup - in ELK package to convert space group number to ibrav=0 + CELL_PARAMETERS set.
Or, you could also choose the small code - cif2cell - to complete the space group number to the format PWscf uses.
Kind Regards,


--
GAO Zhe, Dr.,
Research Engineer,
Gypsum Activity R&D - Asia,
Saint-Gobain Research Shanghai Co., Ltd.,

No. 55, Wenjing-road, Minhang-district, Shanghai, China,
Tel: +86-21-5475-7251


At 2016-12-23 16:10:48, "Uttam Paliwal" <uttamphy at gmail.com> wrote:



Hi

 how to provide crustal space group number (eg 216 for zinc blende type) instead of ibrav lebel.

--







 


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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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