[CPMD-list] Energy components - PRINT ENERGY

[Juerg Hutter]

Hi

you might want to have a look into the review article
http://www.fz-juelich.de/nic-series/Volume1/
D. Marx and J. Hutter published in Modern Methods and Algorithms of 
Quantum Chemistry, Forschungszentrum Jülich, NIC Series, Vol. 1 (2000), 
301-449

Most energies should be clear from there.
Some of the energies (ENTROPY,EBOGO) are only for very special cases
and (EBAND, EHEP, EHEE, EHII) are of interest if you use diagonalization.

A detailed explanation of all terms would require almost a course in
electronic structure theory and is beyond a simple e-mail.

If you encounter a special term in your application that you can't
figure out, we will be happy to explain that term in more detail.

regards

Juerg Hutter


> Hello all,
>
> I'm trying to understand the different energy components that I can get
> using PRINT ENERGY, can anybody please explain to me what
> these keywords refer to?
>
> EKIN: kinetic energy of the electrons
>
> ELECTROSTATIC, ESR, ESELF, EFREE,
> EBAND, ENTROPY, EPSEU, EHEP, EHEE, EHII, ENL, EXC, VXC, EGC,
> EBOGO
>
> Thanks in advance,
>
> Eli
>
> ******************************************
>  Elizabeth Corbacho Beret
>  PhD. Student
>  Departamento de Quimica Fisica
>  Universidad de Sevilla
> ******************************************
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