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[求助]
请教一下Demol结构优化不收敛问题
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Warning: molecule has been put into center of geometry coordinate system Translated by -0.00000101631237 0.00000003284202 0.00000012399890 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 79 -6266.4480141 -0.0002857 0.002119 0.025564 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ 请问下这是什么问题，smearing打开了，use symmetry 打开了 发自小木虫IOS客户端 |
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