[CP2K-user] Read output files in ASE

K K sales... at gmail.com
Fri Jul 2 14:43:43 UTC 2021


Dear All,

I'm learning to do cp2k calculations with ASE. To perform the force 
calculation of bulk Si, a tutorial provided by the CP2K website 
(https://www.cp2k.org/howto:static_calculation), I generated a python 
script. The attached python script is working well and successfully 
generates output files.
 
However, I was wondering if there is any way to read and analyze the output 
files without performing the force calculation again. In other words, let's 
say I already have the output files. In this situation, I want to read the 
output files and print properties (e.g. kinetic energy, magnetic moment, 
...)

I'd appreciate if someone could teach me how to do this.

Thanks,
Lee
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