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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