Problems exists in printing cube file in a QMMM simulation

[Matt W]

Hi again,

sorry, I wanted to check that you are running DFT? You cannot print cubes 
for DFTB or semiempirical methods or some other Hamiltonians.

If you are running DFT, then you should get the cube files.

Matt

On Thursday, December 7, 2017 at 2:23:00 AM UTC, Tianshu Jiang in Beijing 
wrote:
>
> Hi, Matt.
>
> The &DFT subsection located under the &FORCE_EVAL subsection. But not 
> under the &QMMM subsection or &QM subsection.
>
> &FORCE_EVAL
>   METHOD QMMM
> @INCLUDE ${ROOT}/Files/force_eval_mm.inc
> @INCLUDE ${ROOT}/Files/force_eval_qm.inc
>   &QMMM
>       &CELL
>
> The DFT settings is included in force_eval_qm.inc.
> The total steps of MD I set is 2000 steps
>
> &MOTION
>   &MD
>     ENSEMBLE NVT
>     STEPS 2000
>
> But there is no any file with a cube postfix in the current directory. 
> So where could be the problem?
>
>
>
> 在 2017年12月7日星期四 UTC+8上午12:52:57，Matt W写道：
>>
>> 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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