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, <t...@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.
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VIJAY KUMAR GUDELLI
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VIJAY KUMAR GUDELLI
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