Orbital Occupation and Restarting OT calculations

[Christopher O'Brien]

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 ***


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150811/9c05d652/attachment.htm>