*.logfile提示:ERROR: Numerical nuclear derivatives calculation failed. ERROR: Engine ADF failed to solve for single point calculation.

使用杂化泛函、meta类泛函时,logfile结尾类似如下:

<Sep06-2023> <15:19:34>  Numerical nuclear derivatives calculation complete.
<Sep06-2023> <15:19:34>  ERROR: Numerical nuclear derivatives calculation failed.
<Sep06-2023> <15:19:34>  ERROR: Engine ADF failed to solve for single point calculation.
<Sep06-2023> <15:19:34>  NORMAL TERMINATION

在out文件尾部,诸如此类提示:Geometry optimization failed due to a failure in the engine! qq图片20231129172424.jpg

这种情况,都是指SCF没有收敛。

应检查单点计算的部分,能级与电子占据是否正常。一般来说重元素计算容易遇到这种情况,电子占据异常。