[Pw_forum] Crystal space group
flux_ray12 at 163.com
Fri Dec 23 15:12:07 CET 2016
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.
GAO Zhe, Dr.,
Gypsum Activity R&D - Asia,
Saint-Gobain Research Shanghai Co., Ltd.,
No. 55, Wenjing-road, Minhang-district, Shanghai, China,
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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