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

[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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-- 
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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: pblaha at theochem.tuwien.ac.at
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