[Pw_forum] atomic position with crystal_sg

[Tone Kokalj]

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
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