[Wien] quick initso question

[Parker, David S.]

Anyone know if the magnetization direction in case.inso is in lattice coordinates or Cartesian coordinates?  Thanks, David Parker


On 12/1/11 9:17 AM, "Stefaan Cottenier" <Stefaan.Cottenier at UGent.be> wrote:



> I am not sure how can I add a number in the "label" field.Do you mean in
> the case.struct file or anywhere else? Can you tell me in detail?

If you use w2web, there is a field provided for this.

If you edit case.struct directly, then put numbers (1,2,...) immediately
after the chemical symbol (hence: Fe1, Fe2, ...). Be sure to delete a
space first, as the file is position sensitive.

Stefaan
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