[Wien] Reg; Percentage of hybridization

[Peter Blaha]

You can also look at the partial DOS and for semi-quantitative analysis you
find the integral over these DOSes as function of energy in case.outputt.

Am 27.03.2014 15:49, schrieb vijaykumar gudelli:
> Dear Prof. Tran sir,
>                             Thanks for your kind response sir. Now I got the relation for the percentage of the hybridization.
>                             But still I have a small query, how we can estimate the actual size of the radius, it means the exact percentage of hybridization?
>
>
> On Thu, Mar 27, 2014 at 6:03 PM, <tran at theochem.tuwien.ac.at <mailto:tran at theochem.tuwien.ac.at>> wrote:
>
>     Yes, with "band-character plotting". The size of a circle is
>     proportional to the percentage of state of an atom (see Sec. 8.18
>     in the user's guide).
>
>
>     On Thu, 27 Mar 2014, vijaykumar gudelli wrote:
>
>         Dear WIen2k Users,
>           Is it possible to calculate the amount (percentage) of hybridization of the
>         atoms in the band structure?
>         Specifically, as shown in these paper
>         https://journals.aps.org/prb/__pdf/10.1103/PhysRevB.81.155103 <https://journals.aps.org/prb/pdf/10.1103/PhysRevB.81.155103>
>
>         Thanks in advance.
>
>         --
>         -- Regards
>
>
>         VIJAY KUMAR GUDELLI
>
>
>
>
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>
> --
> -- _Regards_
>
>
> VIJAY KUMAR GUDELLI
>
>
>
>
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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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