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差分电荷密度 已有1人参与
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Castep做表面吸附，结构优化正常跑完，态密度也正常跑完，但是差分电荷密度一直失败，警告是max SCF cycles performed but system has not reached the groundstate.还有一个警告是electronic mininisation did not converge when finding ground state. 发自小木虫IOS客户端 |
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2楼2022-07-20 22:15:01
3楼2022-09-08 16:56:37