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

[Ghosh SUDDHASATTWA]

Hi, 

Put Fe as Fe1 and Fe2 in the struct file. You can do the same using w2web.
It is easy. See the "blank space (block)" after the block where you write
Fe. Enter 1 and 2 there. Accept what x sgroup does. 

 

During lstart, give opposite spins to Fe1 and Fe2. 

Check case.inst after completing the initialization. 

 

Cheers 

 

 

 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of dingmingcui
Sent: Thursday, December 01, 2011 7:09 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] [SPAM?] Re: [SPAM?] how to set spin polarized calculation

 

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
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111201/a236a73e/attachment.htm>