[Wien] Reg; Percentage of hybridization

[tran at theochem.tuwien.ac.at]

You can find this kind of information in case.qtl, where for each
k-point and band, the s, p, d etc. decomposition is written.

On Thu, 27 Mar 2014, vijaykumar gudelli wrote:

> 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> 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
>
>             Thanks in advance.
>
>             --
>             -- Regards
> 
>
>             VIJAY KUMAR GUDELLI
> 
> 
> 
> 
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> 
> 
> 
> --
> -- Regards
> 
> 
> VIJAY KUMAR GUDELLI
> 
> 
> 
>