Orbital Occupation and Restarting OT calculations

[Matt W]

Hi,

I think the problem is coming from the relax multiplicity keyword in your 
input - that only seems to make sense to me using extra MOs and not the OT 
optimizer as it requires having extra MOs it can put electrons into to vary 
the multiplicity.

Matt

On Tuesday, August 11, 2015 at 8:05:28 PM UTC+1, Christopher O'Brien wrote:
>
> OT calculations cannot be restarted in CP2K.
>
> The error listed below results from using an existing WFN file and the 
> appropriate coordinates from another CP2K MD run to start a new 
> METADYNAMICS run. In my DFT section I have:
> &FORCE_EVAL
>
>  METHOD QS 
>  &DFT 
>
>     BASIS_SET_FILE_NAME BASIS_MOLOPT 
>     POTENTIAL_FILE_NAME GTH_POTENTIALS 
>     WFN_RESTART_FILE_NAME XXX-RESTART.wfn 
>     UKS
>     RELAX_MULTIPLICITY 0.15
>
>   &SCF
>
>     &OT 
>
>       PRECONDITIONER FULL_SINGLE_INVERSE
>       MINIMIZER CG
>
>     &END OT
>
>     EPS_SCF 1.0E-6
>     SCF_GUESS RESTART
>     MAX_SCF 100
>
>   &END SCF
>
>  &END DFT
>
>  &SUBSYS ...
>
> &END FORCE_EVAL
>
> However, after searching the manual I can't find an option to add MOs to 
> OT calculations. I also don't understand why I need to considering that, in 
> the output of the calculation I am starting from, all spins are already 
> paired. 
>
>  Spin 1 
>
>
>  Number of electrons: 1993 
>
>  Number of occupied orbitals: 1993 
>
>  Number of molecular orbitals: 1993 
>
>
>  Spin 2 
>
>
>  Number of electrons: 1993 
>
>  Number of occupied orbitals: 1993 
>
>  Number of molecular orbitals: 1993 
>  
>
>  Number of orbital functions: 15770 
>
>  Number of independent orbital functions: 15770 
>
>
>  Extrapolation method: initial_guess 
>
>
>  *** 04:08:41 WARNING in qs_mo_types:set_mo_occupation_2 :: All alpha MOs 
> *** 
>
>  *** are occupied. Add more alpha MOs to allow for a higher multiplicity 
> ***
>
>
>
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