[CP2K:3837] Re: Printing MO eigenvalues
MattWa... at gmail.com
Fri May 25 10:46:22 CEST 2012
I think ROKS should work with diagonalization as well as OT. There's a
short thread "ROKS error" where Matthias implies that at least high spin
should be working. Whether the eigenvalues of the orbitals are really
properly defined I don't know.
Removing &OT and adding an &DIAGONALIZATION section I get energies and
occupations printed from &MO
On Friday, May 25, 2012 9:24:01 AM UTC+1, Peter Tentscher wrote:
> Dear Matt,
> thanks for that information.
> Things are a bit more complicated than I thought.
> Ultimately, what I want is the SOMO energy from
> a ROKS calculation. That is, I do need OT in order
> to converge to the right solution.
> I tried using MO_CUBES in conjunction with OT/ROKS,
> but what I get is
> " Unclear how we define MOs in the restricted case ... skipping"
> so this doesn't solve my problem.
> I also tried to use the *-RESTART.wfn from an OT calculation
> as a guess for the corresponding ROKS calculation without
> OT. But the subsequent SCF procedure then leads away from
> the former OT solution, i.e. raising the energy.
> Is there any way to get orbital energies from a ROKS calculation
> using OT?
> On 05/23/2012 10:39 PM, Matt W wrote:
> > Hi,
> > seems you're a victim of some not fully synchronized algorithms in the
> > code.
> > "Controls the printing of the molecular orbitals.Note that this is
> > only functional with diagonalization based methods, in particular not
> > with OT (see MO_CUBES)"
> > Turn OT off. Or try pdos or MO_CUBES in the print section of DFT.
> > Matt
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user