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inconsistent OpenMX and VASP band structures
Date: 2024/04/05 22:13
Name: Eric   <838839057@qq.com>

Dear Developers,

I have just calculated the band structures of 2D perovskites (containing organic spacer cations and Pb-I lattice) using both OpenMX and VASP. I found that OpenMX band structure is different from VASP, for instance, some conduction bands are missing in OpenMX band structure compared to VASP result.

Is there a solution for this issue?

Below are basis sets used in OpenMX calculations.

  H    H6.0-s2p1        H_PBE19
  C    C6.0-s2p2d1      C_PBE19
  N    N6.0-s2p2d1      N_PBE19
  I    I7.0-s3p2d2f1    I_PBE19
  Pb    Pb8.0-s3p2d2f1    Pb_PBE19

Best,

Eric
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