[CP2K-user] [CP2K:20870] Re: Changing pseudopotential in each ionic step

[Sagnik Mukhopadhyay]

Dear Fredrick,

By changing I meant during the simulation in each ionic step I want to 
change it on the way. I am not intend to change the potential files, rather 
changing the potential by changing the core correction in each step.

Regards
Sagnik

On Thursday, November 7, 2024 at 2:33:37 PM UTC+5:30 Frederick Stein wrote:

> Dear Sagnik,
> I am not entirely sure what you mean by changing the pseudopotential. Do 
> you really intend to change the pseudopotential files on the fly? What is 
> your workflow to achieve that? Wouldn't it be possible to just modify the 
> values locally?
> Regards,
> Frederick
>
> Sagnik Mukhopadhyay schrieb am Mittwoch, 6. November 2024 um 12:52:12 
> UTC+1:
>
>> Dear CP2K community,
>>
>> CP2K reads the pseduopotential once to setup the QS. For subsequent ionic 
>> steps it wont be read. In my code I am making a change in the 
>> qs_mol_dyn_low(md_run.F) which alters the zeff_correction. However I am 
>> struggling to implement the code so that cp2k reinitialize the QS for each 
>> step, i.e reads the pseudopotenital or alters it for every ionic step.
>> Below I have provided how the md_run.F might be connected to the 
>> pseduopotential initialization.
>>
>> get_qs_kind_set(qs_environment.F) --> build_core_ppl(core_ppl.F) --> 
>> core_matrices(qs_core_hamiltonian.F) --> 
>> build_core_hamiltonian_matrix(qs_core_hamiltonian.F) --> 
>> qs_forces(qs_force.F) --> qs_calc_energy_force(qs_force.F) --> 
>> qmmm_calc_energy_force(qmmm_force.F) --> 
>> force_env_calc_energy_force(force_env_methods.F) --> 
>> qs_mol_dyn_low(md_run.F)
>>
>> Any suggestions how can this be done?
>>
>> Regards
>> Sagnik
>>
>

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