Band gap problem in PBE0 Band Structure calculation

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arupmahata
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Band gap problem in PBE0 Band Structure calculation

#1 Post by arupmahata » Fri Jan 19, 2024 12:26 pm

We are calculating the PBE0 (35% HF exchange) Band Structures of a single-layer material. The band gap of the structure is 3.5eV from the DOS calculation, however, when we are calculating the PBE0 Band Structure ( HRFCUT=-1 ) we are getting a bad gap of 4.17 eV. Can someone help us to resolve this issue that we are facing?

alexey.tal
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Re: Band gap problem in PBE0 Band Structure calculation

#2 Post by alexey.tal » Fri Jan 19, 2024 1:15 pm

Dear arupmahata,

Could you please provide all relevant input and output files for your calculation according to the forum guidelines.

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