The way of using EMC

Open Shan19961030 opened this issue 5 years ago • 2 comments

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?

Dec 18 '20 02:12 Shan19961030

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.

Dec 18 '20 12:12 afonari

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

Dec 19 '20 03:12 Shan19961030