I have a question about VASP program.
I want to confirm the orbital hybridization between two atoms.
Is there any vasp option for these kinds of calculations?
Thank you.
hybridization
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sonandok
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hybridization
Last edited by sonandok on Tue Apr 13, 2010 6:53 am, edited 1 time in total.
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admin
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hybridization
please have a look at the partial DOS (or the PROCAR file)
Last edited by admin on Tue Apr 13, 2010 2:48 pm, edited 1 time in total.
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mukul
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hybridization
would you (admin) or anyone elaborate how do I quantify from PDOS or PROCAR. Reference will be appreciated too.
Thank you.
Thank you.
Last edited by mukul on Sun Jul 04, 2010 2:58 am, edited 1 time in total.