[CP2K:3439] Re: Molecular Orbital Cube Files for Charged System

[Irene H.]

Hi Flo,

Thank you so much for your response. I have tried to print HOMO and LUMO
seperately, and now I can get the correct HOMO which was missing before.
Although I've noticed that MOs are assumed to be doubly occupied, also in
LSDA calculations, so two orbitals are taken as HOMO and the same for LUMO.
It would be useful if the spin polarized cases could be treated differently,
IMHO.

Best regards,
Weiyi

On Sat, Aug 20, 2011 at 4:45 AM, flo <fsch... at pci.uzh.ch> wrote:

> Hi,
>
> I had a look in the source and the problem is, that in the loop where
> the Lumos are printed, the starting index is not updated. For this
> reason, the HOMO files get overwritten with LUMO's and the wrong
> orbital index. Unfortunately I am away at the moment and can't commit
> a fix for that. I will do it Wednesday. For the time being, the only
> way to get the files is to compute HOMOs and LUMOs separately
> (different project names) and adjust the index of the files afterwards
> by hand.
>
> regards
> Flo
>
> On Aug 19, 7:56 pm, "Irene H." <hwyi... at gmail.com> wrote:
> > 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
>
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