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hecking金蟲 (正式寫手)
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[求助]
LDA+U
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LDA+U run with fixed occupancies: Results can be inaccurate or even w rong! 對(duì)于半導(dǎo)體帶隙很小,不能作為作為金屬,系統(tǒng)自動(dòng)默認(rèn)fixed occupancies。但是又不能和LDA+U同時(shí)使用。請(qǐng)問這種情況怎么處理呢?是否要取消fixed occupancies?請(qǐng)指教。 [ Last edited by hecking on 2011-9-26 at 21:17 ] |
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