[CP2K-user] [CP2K:19767] Re: PBC Calculation

[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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