OT eigensolver problem

marcolin... at gmail.com marcolin... at gmail.com
Fri Oct 23 18:03:31 CEST 2015


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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