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.gianno...@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_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 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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