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[求助]
求助castep计算弹性常数出现如下负的电荷密度报错，该怎么解决，
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Atomic calculation performed for Rh: 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d8 5s1 Converged in 87 iterations to an ae energy of -130182.309 eV Identity difference: 4.47E-03 Warning: ion_atom_descreen_psp: negative charge density encountered 发自小木虫Android客户端 |
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2楼2025-09-14 09:21:56