<div dir="ltr"> Hi everyone, I want to print the cube file according to the following settings in a QMMM simulation. &PRINT &MO_CUBES NHOMO 1 NLUMO 1 WRITE_CUBE .TRUE. &EACH MD 1000 &END &END MO_CUBES &END PRINT &END DFT Because it is QMMM simulation, the &FORCE_EVAL subsection consists of two parts: QM part and MM part. I print the *cube file in the &DFT settings. But there is no such *.cube file in the current directory. So, where is the problem ? Thanks for your reply ! </div>