[Pw_forum] Crystal space group

[Paolo Giannozzi]

>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 <+86%2021%205475%207251>
>
> 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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