Author Topic: HSE-LCAO gives wrong bandgap evolution?  (Read 480 times)

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Offline ZalmanChu

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HSE-LCAO gives wrong bandgap evolution?
« on: June 22, 2021, 12:04 »
Hi, I'm using QATK 2020 to perform an LCAO-HSE06 calculation of Ga2O3. However, the bandgap reduced when the alpha (HF part) was increasing, which is incorrect.
the results are listed as bandgap(alpha) : 3.84 eV(0.20),  2.75 eV(0.25), 2.38 eV(0.30).
Both SG15 and PseduoDojo basis were tested, and they gave the same wrong bandgap evolution.
Please find the attached *py file for more detail.