[CP2K-user] Using Geep for QM/MM with xtb
Matt W
mattwa... at gmail.com
Thu Apr 8 18:09:24 UTC 2021
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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