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賀儀鐵桿木蟲 (著名寫手)
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[交流]
【求助】這個(gè)提示是什么意思? 已有2人參與
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----------------------------------------------------------------------------- | | | 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 !!! | | | | One of the lattice vectors is very long (>50 A), but AMIN is rather | | large. This can spoil convergence since charge sloshing might occur | | along the long lattice vector. If problems with convergence are | | observed, try to decrease AMIN to a smaller values (e.g. 0.01). | | Note: this warning only applies if the selfconsistency cycle is used. | | | ----------------------------------------------------------------------------- 他是說(shuō)我的AMIN太大 我設(shè)置小了就可以了。我想問(wèn)的是AMIN是怎么和lattice vectors 聯(lián)系在一起的?我把AMIN =0.01對(duì)計(jì)算有什么影響沒(méi)有? |
soft study |

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