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

[Amami Haruka]

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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