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xirainbow木虫 (正式写手)
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[交流]
【讨论】kpoint shift
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今天在pwscf_forum论坛上看到了下面的帖子，给了kpoint shift一些解释。 哪位高人能否给出更多的解释？ Question: Dear all In principle ,where the shift of kpoints is important? I mean which information should we loose when we don't use from shift in our kpoint mesh? I read in some references that for supercell calculation in defect studies ,they shifts kpoints from the origin to avoid picking up the gamma point as one of the sampling points). does it mean that symmetry reduces this set to a set of points in the irreducible part of BZ? Answer: You don't loose any information, it's just that a shifted grid makes the calculation converge faster w.r.t the number of kpoints. This is normally only true after applying symmetry operation to reduce the number of kpoints. [ Last edited by xirainbow on 2009-8-22 at 00:13 ] |
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2楼2010-03-09 13:17:01
xirainbow
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3楼2010-03-09 13:37:26