[DFTB-Plus-User] band energy vs total electronic energy

[James A Charles]

Hi,


I am still wondering about the band energy vs total electronic energy?


Naively I would assume that total energy = band energy + repulsive energy. The total electronic energy does not match the band energy. Can you explain what the difference between band energy is compared to total electronic energy?


E.g.


Fermi level:                        -0.1271916994 H           -3.4611 eV
Band energy:                      -995.6772451112 H       -27093.7564 eV
 ...
Energy H0:                       -1113.8294070097 H       -30308.8403 eV
Energy SCC:                          4.5645575074 H          124.2079 eV
Total Electronic energy:         -1109.2648495023 H       -30184.6323 eV
Repulsive energy:                   13.2064652688 H          359.3662 eV
Total energy:                    -1096.0583842335 H       -29825.2661 eV



but if I run non-SCC the band energy and total electronic energy match.



Thanks,

James


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