[CP2K-user] [CP2K:19780] Re: PBC Calculation

[K.AK]

Thank you for your help,  Muhammad Saleh

I'll checked these setting.

Many thanks,
K.AK


2024年1月17日水曜日 21:16:24 UTC+9 Muhammad Saleh:

> Hi K.AK
>
> You can actually reduce the atom and perform it with PBC, in CP2K it will 
> be at CELL section. If you look at the input template of CP2K it will be 
> CP2K_INPUT <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT.html> / 
> FORCE_EVAL 
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html> / 
> SUBSYS 
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html>
>  / CELL 
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html>
>
> please refer to cp2k input file here 
> https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#list_PERIODIC
>
> how it help
>
> Best
> MuS
>
> On Monday, January 15, 2024 at 11:00:00 AM UTC+1 K.AK wrote:
>
>> Dear cp2k experts,
>>
>> I try to optimize the MOF structure by periodic boundary conditions DFT .
>>
>> The unit cell of MOF include appoximately 2000 atoms, so SCF did not run 
>> convergence and the simulation cost was so big.
>>
>> How can I reduce the computational cost of cells with periodic structures 
>> such as  carbon nanotube and MOF? Is there a way to calculate molecules 
>> with periodic structures without applying periodic boundaries?
>>
>> Many thanks,
>> K.AK
>>
>>

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