[CP2K-user] How to calculate the ionic conductivity in CP2K (newbie)

Ant ant... at gmail.com
Wed Sep 18 08:52:28 UTC 2019

Dear all:

I am a bit of a newbie, interested in calculating the ionic conductivity 
for fluid I have been simulating using ab initio methods.  I have come 
across a couple of papers where people have used the Nernst-Einstein 
equation to calculate the ionic conductivity.  However, my calculations 
show that different species at every time step of my calculations.  I don't 
know of a straightforward way to calculate the charge at each time step for 
use in the Nernst-Einstein equation.

I may be getting into issues that go beyond CP2K here but would appreciate 
any guidance nevertheless from anyone who has dealt with this.  Thank you.  
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