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afonari / emc

Effective Mass Calculator for Semiconductors
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VASP error #9

Open YXSui opened 7 years ago

YXSui commented 7 years ago

Hello! I read the manual of emc and run the python code for GaAs calculation(based on vasp), and I got two questions.

  1. when I set the step size to 0.01 for heavy hole calculation, I got 0.344 which is same as the paper. But when I changed the step size in the input_file such as 0.005 or 0.02, I couldn't get the same results as which in that paper. This issue occurs both on HH, EI and LH.
  2. How to calculate LH and EI? Should I change the band number into 17 for GaAs case? Thank you !

in_and_out.zip

jaroli commented 7 years ago

Hi YXSui,

  1. The calculated effective mass can depend on the step size you choose. There is a discussion on this effect in the kjarolimek_step_benchmark.pdf document.
  2. Yes, you have to give the program the band number that corresponds to the electron or light/heavy hole. Karol