Orbital Occupation and Restarting OT calculations

[Christopher O'Brien]

Matt,
Thanks for you response.  Although I don't exactly understand how the OT 
minimizer works, there is no error generated by CP2K or any mention of a 
conflict between changing multiplicity in the documentation for the OT 
minimizer.  

However, I don't think there is a conflict with using OT and varying 
multiplicity because using the same input, without the WFN file used as an 
initial guess, runs without error.   

On Wednesday, August 12, 2015 at 12:58:06 AM UTC-6, Matt W wrote:
>
> 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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