[CP2K-user] [CP2K:18253] NEB number of replica output xyz geometries vs SCF steps

DMT dobromirak at gmail.com
Sun Dec 25 19:39:28 UTC 2022


There is something disturbing about the output of CI-NEB: the 
project-pos-Replica_nr_X-1.xyz files and the project-X_X.restart files do 
not get updated as often as the project-BANDX.out files. I can see many 
converged SCF steps (not micro-iterations, the entire steps) and very few 
geometries in the replica .xyz files. Once the run made around 10 SCF steps 
for each bead until it printed a single update on each of the geometries. 
At some point I was worried that after an hour on a 9-atom system I get no 
calculated bead geometries, only the originals, once.

Is this normal behavior for CI-NEB ?

I include the input file.

As another question (although I kind of know the answer) - this energy 
profile for the replicas does not look very promissing, right ? Instead of 
a R_ ^TS P_ curve with a MAX at the TS I get MAX neat the products and MIN 
near the reagents ?

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