[CP2K-user] Using Geep for QM/MM with xtb

[Matt W]

Hello,
yes, it is true! 
But it is a very big job to spot / comment on all the combinations of 
methods that will not work together.
Matt

On Thursday, April 8, 2021 at 6:34:50 PM UTC+1 am... at gmail.com wrote:

> Dear Matt,
> Thank you. I think it might be good to have a more clear error message.
> Kind regards,
> Zhiyi WU
>
> On Thursday, 8 April 2021 at 18:33:10 UTC+1 Matt W wrote:
>
>> At the moment only DFT can use GEEP.
>> All semi-empirical methods can only use coulomb coupling, to my knowledge.
>> Matt
>>
>> On Thursday, April 8, 2021 at 5:43:31 PM UTC+1 am... at gmail.com wrote:
>>
>>> Dear cp2k user,
>>> I'm interested in using xtb to do some QM/MM calculations with GEEP.
>>>
>>> I have first tried to do it with ECOUPL COULOMB:
>>>
>>> &FORCE_EVAL
>>>   &QMMM
>>>     &CELL
>>>     ECOUPL COULOMB
>>>   &END QMMM
>>> &END FORCE_EVAL
>>>
>>> This works fine. However, when I change the ECOUPL to GAUSS
>>>
>>> &FORCE_EVAL
>>>   &QMMM
>>>     ECOUPL GAUSS
>>>     USE_GEEP_LIB 12
>>>     &PERIODIC
>>>       GMAX     1.0E+00
>>>       &MULTIPOLE ON
>>>          RCUT     1.0E+01
>>>          EWALD_PRECISION     1.0E-06
>>>       &END
>>>     &END PERIODIC
>>>   &END QMMM
>>> &END FORCE_EVAL
>>>
>>> I got the error
>>>
>>>
>>>  *******************************************************************************
>>>  **                                                                      
>>>      **
>>>  **             #######  ##     ## ##     ## ##     ##                  
>>>       **
>>>  **            ##     ## ###   ### ###   ### ###   ###                  
>>>       **
>>>  **            ##     ## #### #### #### #### #### ####                  
>>>       **
>>>  **            ##     ## ## ### ## ## ### ## ## ### ##                  
>>>       **
>>>  **            ##  ## ## ##     ## ##     ## ##     ##                  
>>>       **
>>>  **            ##    ##  ##     ## ##     ## ##     ##  T.Laino and 
>>> F.Mohamed **
>>>  **             ##### ## ##     ## ##     ## ##     ##  2005 - 2015      
>>>      **
>>>  **                                                                      
>>>      **
>>>  **                                                     Calculation 
>>> Started.. **
>>>
>>>  *******************************************************************************
>>>
>>>  *******************************************************************************
>>>
>>>
>>>  *******************************************************************************
>>>  *   ___                                                                
>>>        *
>>>  *  /   \                                                                
>>>       *
>>>  * [ABORT]                                                              
>>>        *
>>>  *  \___/    Value requested, but no value set getting value from 
>>> keyword GMAX *
>>>  *    |                              of section EWALD                    
>>>       *
>>>  *  O/|                                                                  
>>>       *
>>>  * /| |                                                                  
>>>       *
>>>  * / \                                        
>>> input/input_section_types.F:1105 *
>>>
>>>  *******************************************************************************
>>>
>>> The input have been attached.
>>>
>>>
>>>
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