[Wien] [SPAM?] Re: [SPAM?] how to set spin polarized calculation

[dingmingcui]

Hi,
 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?
 Best regards.
 Mingcui Ding
   
  ------------------ Original ------------------
  From:  "Stefaan Cottenier"<Stefaan.Cottenier at UGent.be>;
 Date:  Thu, Dec 1, 2011 09:18 PM
 To:  "A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at>; 
 
 Subject:  Re: [Wien] [SPAM?] how to set spin polarized calculation

  

> I want to set two equivalent Fe atoms in one unit cell with one spin-up
> the other spin-down.How can I do this? Should I first set the two
> equivalent Fe atoms to inequivalent ones?

Yes (by adding a number in the 'label' field).

> If so,the spacegroup of the
> system should be changed during the structure generation
> process,shouldn't it?

Yes (but sgroup will take care of that).

After this, specify opposite moments for both Fe atoms in lstart.

Stefaan
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