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B.C.Wang

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[交流] 【求助】Band Structure calculation using Hybrid Functional

Is anyone who calculated band structure using HF methods. I encountered a common mistake. Can you give me some hints?Thank you in advance.
http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?4.6109
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| 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) |
| |
-----------------------------------------------------------------------------

error in IBZKPT_HF: two k-points are equivalent 1 40
this will cause problems in the HF routine
error in IBZKPT_HF: two k-points are equivalent 1 40
this will cause problems in the HF routine
error in IBZKPT_HF: two k-points are equivalent 1 40
this will cause problems in the HF routine
error in IBZKPT_HF: two k-points are equivalent 1 40
this will cause problems in the HF routine
error in IBZKPT_HF: two k-points are equivalent 1 40
this will cause problems in the HF routine
error in IBZKPT_HF: two k-points are equivalent 1 40
this will cause problems in the HF routine
error in IBZKPT_HF: two k-points are equivalent 1 40

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1楼 2011-02-05 23:49:23

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

valenhou001

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sunyang1988(金币+1): 谢谢提示 2011-02-06 09:56:13

vasp的论坛上有人贴出了计算的步骤。你在上面找找看。

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