[CP2K-user] Converge problem with nanoparticle calculation

WT S swt3... at gmail.com
Fri Oct 5 17:34:52 CEST 2018


Dear all CP2K developers and users,

First of all, I am a totally new user of CP2K.

I am trying to use the CP2K to do some geometry and energy calculations on 
small cobalt nanoparticles, the first one I started is the smallest 
icosahedron with 13 atoms. However, I just cannot get my calculation 
converged, the best situation I got now is the energy change stuck around 
1E-01. Please see my input files, I am not sure where is the problem.

Another problem is that my calculation uses too many memory, it usually 
requires more than 130g memory to run, not sure whether it is a problem or 
not.

Best
WT S
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