Problems exists in printing cube file in a QMMM simulation

[Matt W]

Are you running DFT as the QM part?
Have you run for 1000 steps?

Matt

On Wednesday, December 6, 2017 at 12:12:18 PM UTC, Tianshu Jiang in Beijing 
wrote:
>
>  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 !
>
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