Re: [Wien] 3D spin density plot and "norm. flag"

2013-04-24 Thread Peter Blaha 

G-type AFM in TiC ?

Otherwise, use valence and clmval (for total you have to make a "trick", see UG.


Am 24.04.2013 13:47, schrieb Song, Young Joon:

Dear all users.

I wanted to plot 3D spin density with xcrysden in G-type AFM ordering TiC and 
tried with user manual and mailing list.

Finally, I get 3D spin density plot, and have a question.

I should select 'norm. flag' (valence state or total state) and don't know 
which case is more meaningful.

In user's manual, valence state use 'case.clmvalup'file(spin up density file) 
only, but total state use 'case.clmsum'
file( spin up + down density file ).

3D spin density plot shapes are different in both ca! se.

I want to know which case is more physically meaningful figure and the reasons.

Any comments are very helpful for me.

Thank you in advance.






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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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[Wien] 3D spin density plot and "norm. flag"

2013-04-24 Thread Song , Young Joon 
 Dear all users.I wanted to plot 3D spin density with xcrysden in G-type AFM ordering TiC and tried with user manual and mailing list.Finally, I get 3D spin density plot, and have a question.I should select 'norm. flag' (valence state or total state) and don't know which case is more meaningful.In user's manual, valence state use 'case.clmvalup'file(spin up density file) only, but total state use 'case.clmsum'file( spin up + down density file ).  3D spin density plot shapes are different in both ca!
 se.I want to know which case is more physically meaningful figure and the reasons.Any comments are very helpful for me. Thank you in advance.



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[Wien] 3D spin density

2012-03-26 Thread kangb...@lycos.co.kr 
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[Wien] 3D spin density

2012-03-26 Thread Peter Blaha 
Use   xcrysden

Am 26.03.2012 05:17, schrieb kangbugy at lycos.co.kr:
> Hello Dear,
> I'm using ver-10.1 of Wien2K.
> I want to plot a 3D spin density using Wien2k.
> I found 2D spin density on manual.
> Will you help me?
> Thanks for your kind.
>
>
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-