Using Geep for QM/MM with xtb

Amami Haruka

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Apr 8, 2021, 12:43:31 PM4/8/21

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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.

em.inp

Matt W

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Apr 8, 2021, 1:33:10 PM4/8/21

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At the moment only DFT can use GEEP.

All semi-empirical methods can only use coulomb coupling, to my knowledge.

Matt

Amami Haruka

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Apr 8, 2021, 1:34:50 PM4/8/21

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Dear Matt,

Thank you. I think it might be good to have a more clear error message.

Kind regards,

Zhiyi WU

Matt W

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Apr 8, 2021, 2:09:24 PM4/8/21

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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

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