[CP2K-user] [CP2K:20874] Troubleshooting PERIODIC_EFIELD job

[Michela Benazzi]

Hello CP2K community,

Happy Thursday. I am reaching out because I have been using PERIODIC_EFIELD 
with NPT (1200 K, 1 atm) on a system with 64 Al atoms and 2 CO2 molecules.

I have run a total of 96 h of CPU time spread over 4 runs, and I 
occasionally hit a point where SCF does not converge. I am wondering how I 
could fix this issue - I did not have the same problem when running the 
exact same system without the electric field.

Can anyone give me suggestions for troubleshooting?

My guess is that there might an issues with the magnitude I specified for 
the electric field. I used ca. 1 V for a given reactor size, and translated 
that to a.u.

I attached my latest output file, the restart file for it, the xyz file for 
the last run and a document containing the pressure, temp and unit cell 
volume over simulation time graphs and a couple snapshots of the structure 
from Avogadro. I will follow up to include the RDF plot in the next few 
hours.

Thank you so much!

Michela

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