Orbital Occupation and Restarting OT calculations

[Matt W]

I can confirm what you say, but I'm pretty sure it is incorrect behaviour 
of cp2k to run with OT and relax_multiplicity.  

The relax_multiplicity flag must be getting ignored when the code does an 
atomic guess.

Matt

On Wednesday, August 12, 2015 at 4:51:07 PM UTC+1, Christopher O'Brien 
wrote:
>
> 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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