[Wien] Help regarding contributions to toal energy

[Dr. Anjali Kshirsagar]

Dear Wien users

I am writing this mail to have some ready help from you.

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
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*  Dr. Anjali  Kshirsagar            Phone   : (91) 020 25692678,25691709,   *
*  Reader in Physics                                    25691712,            *
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*  Ganeshkhind                       Res. Ph.  : (91) 020 25882217           *
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