[CP2K-user] [CP2K:12385] resp calculation for find charge of MD input

[Josip Lovrić]

I guess you mean on  EQUAL_CHARGES keyword.
It is used when you know that some of the atoms in your molecule have same
charge simple looking at symmetry or something else.
For example hydrogens in a methyl group. This keyword sets high penalty in
the calculation of charges if listed charges violate the keyword.
For the error you need to provide more input.

Best,
Josip

pon, 21. lis 2019. u 12:20 shabnam borji <shabna... at gmail.com> napisao
je:

> dear cp2k users,
>
>
> Can you please explain me what is &CHARGE section in MD input?
>
>
> I'm running resp calculation to find the charge of atoms in my unit cell
> by use of &CONSTRAINT keyword
>
> &CONSTRAINT .TRUE.
>
> EQUAL_CHARGES
>
> ATOM_LIST ..
>
> &END
>
> but run killed with this error
>
>
>
> !-----------------------------------------------------------------------------!
>
>
>
> *******************************************************************************
>
> * ___ *
>
> * / \ *
>
> * [ABORT] *
>
> * \___/     CPASSERT failed *
>
> * | *
>
> * O/| *
>
> * /| | *
>
> * / \ qs_resp.F:743 *
>
>
> *******************************************************************************
>
>
>
> ===== Routine Calling Stack =====
>
>
> 7 build_atom_list
>
> 6 init_resp
>
> 5 resp_fit
>
> 4 qs_scf_post_charges
>
> 3 scf_post_calculation_gpw
>
> 2 qs_energies
>
> 1 CP2K
>
>
> Best regards
>
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