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

[Dorothea Golze]

Hi,
for the resp fitting in CP2K, there is a quite comprehensive tutorial:

https://www.cp2k.org/howto:resp


Regards,
Dorothea

Am Mo., 21. Okt. 2019 um 13:20 Uhr schrieb shabnam borji <
shabna... at gmail.com>:

> 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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