[CP2K-user] Converge problem with nanoparticle calculation
WT S
swt3... at gmail.com
Fri Oct 5 15:34:52 UTC 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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