[Wien] Supercell setup
Steven Homolya
steven.homolya at spme.monash.edu.au
Tue Oct 26 08:12:51 CEST 2004
Dear Shu Miao,
Probably the easiest solution is to start with the primitive cell and
generate a "primitive" (type P) supercell. Once that's done, you can use
sgroup and symmetry to generate the final (type R) struct file
semi-automagically.
Steve
Shu Miao wrote:
> I created the case.struct by StructGen. Then run "supercell" from the
> command line. Only specified the dimensions to double along x,y,z and kept
> other default setting. The program wouldn't run, here is the displayed
> message:
>
> Fatal Error occured:
> Unknown lattice type: R
>
<snip>
> will be changed, even if I can make some change on the file. Who can give
> me advice to have the "supercell" run?
>
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