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會(huì)好運(yùn)的木蟲 (正式寫手)
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[求助]
算得DOS峰值比文獻(xiàn)中大2-3倍,影響大嗎 已有3人參與
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| 請(qǐng)問大家VASP算得DOS峰值比文獻(xiàn)中大2-3倍(跟文獻(xiàn)一樣的體系),影響大嗎,峰值能說明什么嗎 |
金蟲 (正式寫手)
| DOS at the Fermi level means how many states can be conductivities at the Fermi level. It is strongly correlated to its transport properties measured in experiment. If your DOS is 2-3 times of that in literature, one of the two or even both of the two are wrong. Check your DOS calculations (especially kpoints), and print more DOS points in your calculations. Test your smearing method. Lastly, make sure again you are comparing the exactly same DOS as the literature. |

銀蟲 (正式寫手)
| 注意下該DOS的選用原子數(shù)目是否一樣 |
木蟲 (正式寫手)
專家顧問 (職業(yè)作家)
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專家經(jīng)驗(yàn): +83 |
| 調(diào)展寬方式,一般四面體法的準(zhǔn)確性要好于各種形式的展寬。 |
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