[CP2K-user] [CP2K:19683] How to determine exact energy values that good to plot in Seebeck vs Temperature?

Kanij Fatima kanij2050 at gmail.com
Wed Dec 27 16:30:10 UTC 2023


Good evening everyone. I am currently working on the research for the 
thermoelectric properties of the double perovskite structure. I'm using 
*BoltzTraP* to determine the thermoelectric properties and plot them using 
*BoltzTraP_tools* (python). I'm still a beginner in this software as per my 
question above I want to know how to choose the best energy for calculation?
But as you know from trace2. file (case.trace2) in* BoltzTraP* code there 
is a lot of energy list so I want to know how to choose among them?
For example - the picture shows the Seebeck as a function of E-Ef. So from 
the graph how are we going to determine which energy is good to plot for 
Seebeck as a function of Temperature. Here I attached the trace file, 
trace2 file, intrans file.
Thank you in advance!

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