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如何分析第一原理的计算结果 用第一原理计算软件开展的工作，分析结果主要是从以下三个方面进行定性/定量的讨论： 1、电荷密度图（charge density）； 2、能带结构（Energy Band

我们组在用PWscf计算时，设置为restart_mode = 'restart'，但在关了后重新开启时，它会显示"RECOVER from restart file

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问题在于nbnd＝8这个参数默认情况下PWscf会自动计算价带和价带以上20％的能带的态密度设定为8以后能带数太少软件就由低往高算完为止于是只有最低的几个能级有数据删掉nbnd或把值设大一点应该就好了