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abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
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Wrong band structure obtained by HSE #253

Closed 1041176461 closed 1 year ago

1041176461 commented 1 year ago

Describe the bug

I use HSE to calculate a layer pervoskite, SCF ends successfully and a correct bandgap can be obtained from 'running_scf.log' image but band structure obtained from NSCF or HR diagonalization is wrong image I also do PBE calculation, the band structure is corrected image Here are input files NPB.zip

Expected behavior

The dispersion of HSE band structure is similar to the PBE's, but the band gap is larger than the PBE's (2.783eV)

To Reproduce

Version: 7c806eb58c9f21a950a832b52a87fda79b54f0ca build ABACUS with Libxc 6.0.0, LibRI and LibComm

Environment

No response

Additional Context

No response

1041176461 commented 1 year ago

image This is PBE+SOC band structure, and its dispersion is similar to HSE06+SOC ones image obtained from article (https://doi.org/10.1038/s41467-020-18485-7), where the auther use FHI-aims.

Here is the correct KPT used in this calculation.

K_POINTS
5
Line
  0.000000   0.500000   0.000000         20
  0.000000   0.000000   0.000000         20
  0.000000   0.000000   0.500000          1
  0.000000   0.000000   0.000000         20
  0.500000   0.000000   0.000000          1
1041176461 commented 1 year ago

After changing kmesh, set in SCF calculation, from $2\times4\times4$ to $3\times4\times4$, the HSE band structure is correct. image