[Pw_forum] Crystal space group
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
Re: [Pw_forum] Crystal space group
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" 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
Re: [Pw_forum] Crystal space group
>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 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" 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Crystal space group
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" 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 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" 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] time-in-CPMD
Dear Nicola Marzari, Is it sensible to perform a CPMD simulation in a time duration of about 300 fs? How such a parameter should be determined? Regards, Ashkan *Ashkan Shekaari* Plasma Physics Research Center Science and Research Branch I A U, 14778-93855 Tehran, Iran. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum