[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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