怎么判断ecutwfc选取是否合理 - 第一性原理 (First-principles) - 计算化学公社
06 September 2025 admin
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下面分别是我选取60、70、80 截断能的结果，这个能说明选60是可以的吗？如果不能，怎么可以说明选取合理，还想问一下能不能通过赝势文件直接判断截断能选取多 ...,计算化学公社
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