[Pw_forum] Crystal space group

GAO Zhe flux_ray12 at 163.com
Fri Dec 23 15:12:07 CET 2016

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:


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


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