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[求助]
变胞计算！结构优化！出错！
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我用“Quantum Espresso（QE）”作：'vc-relax'计算 ，对“一个晶胞进行”：“结构优化”，出错： %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (629): S matrix not positive definite %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 请问是啥原因？谢谢！ |
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