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2497946楼: Originally posted by guokai6798 at 2011-10-13 17:30:47:
做完结构优化就会有基态下的晶胞参数和晶胞体积了

您好,请问您昨晚GeoOpt之后基态下的晶胞参数和体积在哪里可以找到呢?
我在*.castep里面没找到!!

我先make p1,然后取代原子,结构优化的。

期待您的回复!!!
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11楼2012-03-27 19:42:07
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