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Hello,
We calculate the electron structure of the CsGeCl3 and CsPbCl3 using PBE and HSE06. To calculate the properties using HSE06 we proceed in 3 different ways:
1. DOS is calculated by PBE + DOS is calculated by HSE06 + BANDS are calculated by HSE06
2. DOS is calculated by HSE06 + BANDS are calculated by HSE06
3. directly BANDS are calculated by HSE06.
In the first approach, after the PBE calculations, we fix the charge and use calculated waves to calculate DOS using HSE06.
My question is – why we obtain the same Eg value using the 1 and 3 approach? Why in approach 2 the E g is much higher than in the 1 and 3 case?
Please could someone answer why is this difference and how should be a methodology to use hybrid functional to calculate the electron properties of crystals?
Regards
Malgorzata

Dear Malgorzata,

Thank you for your question.

Could you please provide the files for these three cases that you are describing so that I can better understand what exactly you are trying to compare?
Please see the forum guidelines.

Best wishes,
Alexey Tal