[CP2K-user] [CP2K:21523] Problem with PBE NEB

[Javsan 14]

Dear all,

I am trying to run a NEB calculation of a methyl diphosphate (MeDP) 
hydrolysis reaction in water at the PBE-D3 level of theory. I have the RS 
and PS structures minimized at the mentioned level with no problem. The 
problem i am encountering is that the calculation stops at the first scf 
wavefunction optimization. If i use diagonalization (method used in the 
minimizations), it stops just at the starting of the process, with no 
evaluation. With Orbital Transformation, the calculation was able to finish 
the first scf process of the first half of the nodes (first 10), and then 
stops without starting the other half. I attach a tar file with the input 
and all the structures/files to reproduce the calculation. Thank you in 
advance.

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