On Sat, 2017-04-22 at 13:54 +0530, Uttam Paliwal wrote: > hi > > I am running the Si example given in PWgui-6.1. When I give space > group 227 and atomic position 0 0 0 then Xcrysden is showing Simple > FCC structure of Si while withoutspace group number the original file > is showing diamond structure in xcrysden.
Xcrysden does not yet support the "crystal_sg" specification of coordinates. Load the structure from the pw.x output instead. Note, however, that you need to delete the "origin_choice = 2" from the SYSTEM namelist or else the resulting structure is not diamond like. Best regards, Tone Kokalj -- J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax: +386-1-251-9385) _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
