[Wien] Help regarding contributions to toal energy

[Peter Blaha]

In WIEN2k only

E_ii + E_xc -\int dr \rho(r){ (1/2) V_H + V_xc}   (in :DEN)


\sum_i epsilon_i (of valence+sc only, the core energies must be summed 
seperately).

is printed.

> In DFT, total energy is calculated as per the following expression
> 
> E_total = \sum_i epsilon_i + E_ii + E_xc -
>                        \int dr \rho(r){ (1/2) V_H + V_xc}
> 
> We wish to know the separate contributions made by each of these terms to 
> the total energy. Can I get answers for the following questions :
> 
> 1. Out of the above terms, what contributions are included in the density
> integrals that are written in case.scf?
> 
> 2. Does the program write the ion-ion interaction energy and exch-corr 
> energy separately in any of the output files?
> 
> 3. I underatand that the sum of eigenvalues  (as written in case.scf) 
> contains the sum of eigenvalues per unit cell for semi-core and valence 
> states. Is this correct?
> 
> Thanking you
> 
> Anjali Kshirsagar

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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