[Wien] Sum of Eigenvalues
Jyoti
ms.jdani at rediffmail.com
Wed Jan 25 11:16:27 CET 2012
Dear Prof. Blaha and dear WIEN users,
I have a few questions regarding the ‘Sum of Eigenvalues’ parameter given the scf output of the WIEN2K program. I will be highly obliged to get the reply to these questions.
1. This ‘sum of eigenvalues’ implies sum over what part of bandstructure; the one given in klist or over some other part of bandstructure also or over the entire bandstructure (and if so which is that?).
2. What is the zero point with respect to which this sum is defined?
3. Presumably it also is in Rydbergs.
I thank you a lot for your attention and time to go through this mail and for kindly providing me the reply.
Thanking You,
Yours Sincerely,
Jyoti
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