[Wien] [SPAM?] Re: [SPAM?] how to set spin polarized calculation
dingmingcui at qq.com
Thu Dec 1 14:39:11 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?
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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.
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