Orbital Occupation and Restarting OT calculations

[Christopher O'Brien]

So is it still possible to use OT with ADDED_MOS or must multiplicity be 
fixed. I am modeling a molecule interacting with a surface, I wanted to let 
the spin state be allowed to change during the interaction if needed. I 
don't want to give up on OT since it is so fast compared to diagonalization 
for my large system.

On Wednesday, August 12, 2015 at 10:45:28 AM UTC-6, Matt W wrote:
>
> 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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