请问可用于GW的反折叠么?
本帖最后由 vasp4.6 于 2023-7-26 10:56 编辑请问vaspkit可以用于GW的反折叠么?,刚用vaspkit281生成的KPOINTS算GW,出错,提示Your generating k-point grid is not commensurate to the symmetry |
| of the lattice. This can cause slow convergence with respect |
| to k-points for HF type calculations |
| suggested SOLUTIONS: |
| ) if not already the case, use automatic k-point generation |
| ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
| |
谢谢
GW计算不支持vaspkit-281生成的KPOINTS,可以使用GW+wannier90计算能带反折叠。 vaspkit 发表于 2023-7-29 05:56
GW计算不支持vaspkit-281生成的KPOINTS,可以使用GW+wannier90计算能带反折叠。
谢谢,请问w90得到能带后怎么用vaspkit反折叠啊
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