meaning of cube files for HOMO and LUMO

[flo]

Hi Ali,

I guess you have an open shell system so 177 is probably the single
occupied MO. CP2K, using LSD, gives you the HOMO and LUMO for alpha
and beta spin. 176_2 and 177_2 are HOMO and LUMO for spin 2 while
177_1 and 178_1 are HOMO and LUMO for spin 1.
In general: first number is the MO, the second the spin, and the third
I think is (if you do MD) the step. Calculating only energy will
allways give n_s-1.cube.
The isovalue is your choice, depending on your system and the
orbitals. I would say just choose it that way that you see the feature
you are interested in.

Flo