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afonari / emc

Effective Mass Calculator for Semiconductors
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The way of using EMC #29

Open Shan19961030 opened 3 years ago

Shan19961030 commented 3 years ago

when I use emc, I have a question. I don't know what kind of carriers I have calculated. In other word, how can l make sure which band I have calculated?

afonari commented 3 years ago

If occupancy is fixed, count the electrons. If it is below number of electrons it is holes, otherwise electrons. If occupancy is smeared, plot the fermi level, if it is occupied, it is holes, otherwise electrons.

Shan19961030 commented 3 years ago

If occupancy is fixed, count the electrons. If it is below number of electrons it is holes, otherwise electrons. If occupancy is smeared, plot the fermi level, if it is occupied, it is holes, otherwise electrons.

Thanks so much for your help. But I have another question that is how to control it,setting the NELECT in the INCAR files of VASP or setting the band numbers in the input files of the emc