OT eigensolver problem

marcolin... at gmail.com marcolin... at gmail.com
Tue Oct 27 10:52:10 CET 2015


Thanks Samuel & Matt! :)

Il giorno venerdì 23 ottobre 2015 18:03:32 UTC+2, marco... at gmail.com ha 
scritto:
>
> Dear Cp2k community,
>  I'm running a QMMM calculation and I have some problems with the OT 
> eigensolver convergence; I ran several times the calculation (same input) 
> using the restart WFN obtained as the input WFN for the next run but I had 
> always the same problem 
> "WARNING : did not converge in ot_eigensolver" 
> So I ask:
> 1)Can somebody help me to improve the OT eigensolver convergence please?
>
> 2)The whole system is not neutral but the charged part of the system is 
> out of the QM part of the box, so is it possible that this affect the 
> convergence of the OT eigensolver? 
>
> I attach here the input file (cp2k.inp) and the output (out). 
>
> Thanks everybody and best regards to all 
>
>
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