[Wien] [SPAM?] Re: [SPAM?] how to set spin polarized calculation
Stefaan.Cottenier at UGent.be
Thu Dec 1 15:17:52 CET 2011
> 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.
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