Messages

1

General Questions and Answers / Re: Complex Bandstructure with Hybrid Functionals (HSE06)

« on: February 23, 2024, 10:56 »

Thank you for your response. I agree that the Fermi level is not correct, but also the complex band calculations (both real and imaginary parts) are not in agreement with the normal bandstructure for HSE06 calculations. Normal bandstructure calculations (right figure of HSE06) show a  bandgap of 9 eV, while none of the gaps in the left figure are in this range. Moreover, the shape of the real part should similar to the normal bandstructure which is not the case.
Thank you

2

General Questions and Answers / Complex Bandstructure with Hybrid Functionals (HSE06)

« on: February 22, 2024, 16:11 »

Hi,
Complex bandstructure calculation with hybrid functionals results in wrong results. I check it for many materials and the same problem appeared. For example, I included the results for CaF2 along the 111 direction based on both GGA and HSE06. For comparison real bandstructure results along the same direction are included on the right hand side of each figure.The results of GGA for complex bandstructure seems correct, but that of HSE06 is apparently wrong. It should be noted that noraml bandstructure based on HSE06 is correct and only the complex band is not properly calculated.