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, <t...@theochem.tuwien.ac.at
<mailto: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
<https://journals.aps.org/prb/pdf/10.1103/PhysRevB.81.155103>
Thanks in advance.
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email: pbl...@theochem.tuwien.ac.at
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