>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_ra...@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" <uttam...@gmail.com> wrote: > > > Hi > how to provide crustal space group number (eg 216 for zinc blende type) > instead of *ibrav* lebel. > -- > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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