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

[shabnam borji]

Dear Josip,
thank so much for your reply
I used this keyword to calculate the same charge for all the same atoms
without considering symmetry in molecule, just for use in MD input.
So, based on your opinion, this definition of EQUAL_CHARGES is mistake.
I attached my input

On Mon, Oct 21, 2019 at 2:18 PM Josip Lovrić <josip7... at gmail.com> wrote:

> 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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