My Community

Dear VASP user community,

Is it possible, using VASP, to run a ground-state calculation (and then the electronic band structure) fixing the occupation by hand? For example by setting some kind of input variable like "occ x x x " to define the occupation that we want.

I would like to have for all my k-points, a full occupations of the bands up to (but not included) the valence band. Then a hole in the valence band and then an electron in the first conduction band.

Is it possible to perform constrain DFT calculations and how to do it?

Thank you in advance.

Samuel.

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