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【求助】Band Structure calculation using Hybrid Functional
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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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2楼2011-02-06 09:25:23
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