[CP2K:3837] Re: Printing MO eigenvalues

Matt W 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? 
> Best, 
> Peter 
> 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 
> > 
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