meaning of cube files for HOMO and LUMO

[Ali]

Dear CP2K Users,

As a follow up to my question from yesterday, after I ran my job to
generate the HUMO and LUMO orbitals for my system I get the following
4 files. I had only asked for NHOMO 1 and NLUMO 1.

project-WFN_00176_2-1_0.cube
project-WFN_00177_1-1_0.cube
project-WFN_00177_2-1_0.cube
project-WFN_00178_1-1_0.cube

Because there are three numbers: 176,177, 178 I am not sure if the
LUMO is 178 and the HOMO is 176 (?). What is 177? What do _2-1 and
_1-1 stand for as well?

Any help will be greatly appreciated.

Is there any wisdom too to selecting the isovalue to view these?

Ali

[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

[rutu]

To visualize isovalues use VMD