Problems exists in printing cube file in a QMMM simulation

[Tianshu Jiang in Beijing]

Hi, everyone,

The problem has been solved,  I added 
    NOCOMPATIBILITY
    USE_GEEP_LIB 6
in the &QMMM subsection. And then I added 
    &MGRID
        COMMENSURATE .TRUE.
    &END
in the &DFT subsection.

Now CP2K run successfully.

在 2017年12月7日星期四 UTC+8下午9:34:27，Tianshu Jiang in Beijing写道：
>
>  &DFT
>     CHARGE 0
>     &QS
>       METHOD PM6
>       &SE
>          &COULOMB
>            CUTOFF [angstrom] 12.0
>          &END
>          &EXCHANGE
>            CUTOFF [angstrom] 12.0
>          &END
>       &END
>     &END QS
>     &SCF
>       MAX_SCF 30
>       EPS_SCF 1.0E-6
>       SCF_GUESS ATOMIC
>       &OT
>         MINIMIZER DIIS
>         PRECONDITIONER FULL_SINGLE_INVERSE
>       &END
>       &OUTER_SCF
>         EPS_SCF 1.0E-6
>         MAX_SCF 10
>       &END
>       &PRINT
>         &RESTART OFF
>         &END
>         &RESTART_HISTORY OFF
>         &END
>       &END
>     &END SCF
>     #&EXTERNAL_POTENTIAL
>     #   FUNCTION 0.0000001*(X^4+Y^2+Z^2)
>     #&END
>     &PRINT
>         &MO_CUBES
>             NHOMO 1
>             NLUMO 1
>             WRITE_CUBE .TRUE.
>             &EACH
>                 MD 500
>             &END
>         &END MO_CUBES
>     &END PRINT
>   &END DFT
>
> The above is the  setting in the force_eval_qm.inc. After checked it 
> carefully, I find out that my method is PM6 (semi-empirical).
> Then I changed the simulation to DFT calculation(I delete the &SE 
> subsection). But the error tells 
>
>  No &KIND section was possible to associate to the atomic kind <O>. *
>    The KIND section were also scanned for the corresponding element  *
>  and for the DEFAULT section but no match was found. Check your *
>                                 input file! 
>
> First I should change the whole simulation to DFT level. I deleted the &SE 
> subsection. Then I added &XC subsection and 
> some basis set and potential file into it. 
> The couple style I choose is Gauss, but there appears the error "Radius 
> Value not found in MM_POTENTIAL file-- qmmm_gaussian_input.F:214".
> What should I add into the MM_POTENTIAL file?
>
> Appreciate for your reply !
>
>
>
> 在 2017年12月7日星期四 UTC+8下午4:46:25，Matt W写道：
>>
>> 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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