MS对构建的蒙脱石超胞用QEq计算电荷报错,该怎么解决呢?谢谢!
构建蒙脱石后,采用UFF力场,Qeq算法来对其进行优化,然后就出现报错了。??
This periodic system bears a net charge (-64.000000e) and the
QEq calculation cannot be performed.
This periodic system bears a net charge (-64.000000e) and the
QEq calculation cannot be performed.
Unable to calculate energy and gradients.?
Geometry optimization finished with an error condition.
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把总电荷归零
把总电荷归零
请问你的蒙脱石的cif文件还有吗
楼楼可以问一下是参考哪篇论文构建的吗
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