Molecular Orbital Cube Files for Charged System

[Irene H.]

Dear All,

Recently when I was trying to print the molecular orbitals of a charged
system, by switching on the &FORCE_EVAL&DFT&PRINT&MO_CUBES section, I found
that the orbitals were not printed properly. For instance, if I have a
system with 23 electrons, 12 spin-up and 11 spin-down, the 11th orbital of
the beta species would be taken as HOMO, rather than the 12th of the alpha
species. And if I specify both NHOMO and NLUMO to 2, I got 7 cube files (3
alpha and 4 beta) instead of 8. When I plot the orbitals, it looks like the
actual HOMO (or SOMO, i.e. the 12th alpha) is missing, and the printed
"PROJECT-WFN_00012_1-1_0.cube" is actually (or should be, by comparing with
projected DOS) the 13th orbital of alpha species.

My question is, is this a known problem that the orbitals of the charged/odd
electrons system are not correctly printed? It seems that in such case, the
HOMO and LUMO are not properly assigned and therefore the "NHOMO" and
"NLUMO" keys might lead to errors. Is there any way to specify number of
orbitals to be printed for spin up and down species separately, for LSDA
calculations?

Thank you,
Weiyi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20110819/93eab2e9/attachment.htm>