[CPMD-list] Calc of the band gap on the fly during MD

[Eung-Gun Kim]

Dear List Subscribers,

I am wondering whether one can calculate unfilled KS states (and thus the
LUMO-HOMO band gap) during an MD (CP) run.  By combining PRINT EIGENVALUES with
STATES = #(filled states), I was able to get the filled KS states on the fly.
Simply adding unfilled states, however, doesn't seem legitimate.  Would there be
a way to avoid running a separate diagonalization at each time to get unfilled
states?  Thanks very much for reading.

Best regards,

EG Kim