MS對(duì)構(gòu)建的蒙脫石超胞用QEq計(jì)算電荷報(bào)錯(cuò)，該怎么解決呢？謝謝！
構(gòu)建蒙脫石后，采用UFF力場，Qeq算法來對(duì)其進(jìn)行優(yōu)化，然后就出現(xiàn)報(bào)錯(cuò)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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請(qǐng)問你的蒙脫石的cif文件還有嗎
樓樓可以問一下是參考哪篇論文構(gòu)建的嗎
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