Hi,
In self-consistent calculation in VASP, the total energy is written for each electronic iteration
in the OUTCAR file. Also contribution of different energies to the total energy is also written.
Is it possible to get the contribution of each atom to the total energy for each electronic iteration?
Soumendu
Contribution of each atom to total energy-- is it possible ?
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soumendu
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Contribution of each atom to total energy-- is it possible ?
Last edited by soumendu on Fri Sep 08, 2006 5:56 am, edited 1 time in total.
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cpp6f
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Contribution of each atom to total energy-- is it possible ?
There is no such thing. The total energy is equal to the kinetic energy of the electrons + the coulombic energy. Electrons are not associated with a certain atom. Also, the coulombic energy is a sum of pair interactions, nothing that can be attributed to individual atoms. It is as nonsensical as asking for the contribution of each planet to the total energy of the solar system.
Last edited by cpp6f on Fri Sep 08, 2006 1:11 pm, edited 1 time in total.