[CP2K-user] [CP2K:12388] resp calculation for find charge of MD input

[shabnam borji]

I think, I don't understand something about the charge in CP2k
inputs.I know that partial charge in MD simulation is very important
and the most common way to obtain reliable partial charges consists of
performing an ab initio calculation and then deriving them from the
quantum mechanical potential.but in all of CP2K examples used one
section for charges of similar type of atoms.I could not distinguish
that this is because of the simplicity of the example systems or is a
specific definition of charge?


On Mon, Oct 21, 2019 at 3:20 PM 'Dorothea Golze' via cp2k <
cp... at googlegroups.com> wrote:

> 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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