[Pw_forum] how can I create a supercell in PWSCF?
tone.kokalj at ijs.si
Fri Apr 24 16:51:31 CEST 2009
On Fri, 2009-04-24 at 16:41 +0200, pc229 at kent.ac.uk wrote:
> It doesn't. Xcrysden let me only visualize the output structure
> without manipulate it.
This is true.
> I can create the supercell using the command unit repetition but I
> can export the final structure. Should I do it by hand?
This is very clever (never thought about that)!
To make it right, make sure you switch to the co-called "translational
asymmetruc unit" display (click second left image at the bottom
toolbox). Then you save an XSF file. This file will contain a lot of
info. Search for ATOMS section. These are atoms you need!
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
(tel: +386-1-477-3523 // fax:+386-1-477-3822)
Please, if possible, avoid sending me Word or PowerPoint attachments.
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