[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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