[CP2K-user] [CP2K:20009] Query regarding CP2K polarizability calculation

Simantini Paul simantini.paul at students.iiserpune.ac.in
Wed Mar 6 19:24:43 UTC 2024



I am reaching out to discuss a query I encountered while performing AIMD 
calculations with the CP2K software. 

Specifically, I am seeking assistance in calculating the individual 
polarization matrix from CP2K. While utilizing the Polar input under 
FORCE_EVAL -> PROPERTIES -> LINRES -> POLAR, I observed that the output 
provides the bulk polarization of the entire system. 

I would greatly appreciate your guidance and expertise on how to obtain the 
individual polarization matrix through CP2K.

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