Problems exists in printing cube file in a QMMM simulation

[Tianshu Jiang in Beijing]

 &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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