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[求助] 变胞计算!结构优化!出错!

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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