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【求助】计算中的问题
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计算结果显示的是成功的可在输出文件中却出现这样一段话 BFGS: Warning - trial step suggests complex energy landscape in which simple line minimization will fail. - This is usually an indication that the forces/streses are not accurate enough. Consider increasing the cutoff energy and/or the electronic convergence tolerance. - Proceeding with a bisection search to find root instea 截断能我已经在原来的基础上增加了。 另外这是我底部没加氢出现的问题。 底部加氢就没有这种情况这个时候我是不是运用底部加氢的表面更好呢？ |
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