[Wien] Sum of Eigenvalues

[Jyoti]

On Wed, 25 Jan 2012 16:33:51 +0530  wrote
>It should represent an integral over the BZ (of course represented as finite sum on

a grid of k-points as specified in case.klist) of the occupied band states (up to EF),

i.e. without core (but including "semicore").



Therefore it also may depend not only on the k-mesh, but also on the "Fermi"-method.



It is in Ry and with respect to the "average coulomb potential in the interstitial",

which defines our energy-zero, but which otherwise does NOT have any physical meaning.



Thus this quantity is usually of no particular interest (other than being part of E-tot),

but may be used eg. when using the "force-theorem" in non-scf SO calculations using

different magnetization directions.



Maybe you can also get some meaningfull comparison of these "band-energies", when you

can bring them to some common E-zero in two calculations, e.g. referring to some common

core-energy,....





Am 25.01.2012 11:16, schrieb Jyoti:

> 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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> Wien at zeus.theochem.tuwien.ac.at

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-- 



                    P.Blaha

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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna

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Email: blaha at theochem.tuwien.ac.at  WWW: http://info.tuwien.ac.at/theochem/

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