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afonari / emc

Effective Mass Calculator for Semiconductors
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CASTEP result #26

Closed libaoyuzi closed 4 years ago

libaoyuzi commented 4 years ago

Hello, afonari, When I used the emc.py script to calculate the effective mass of CH3NH3PbI3, I am confused that the effective mass (0)/(1)/(2) gradully increased with the step size from 0.005 to 0.1. I have read the "Choice of step size in the EMC program" and "Paper-03-18-2013", It is regrettable that i still don't know how to choose an appropriate step value. Best Regards, libaoyuzi

libaoyuzi commented 4 years ago

Here is my input files of the band structure (get from CASTEP calculation) and emc.py.

libaoyuzi commented 4 years ago

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libaoyuzi commented 4 years ago

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