[CP2K-user] [CP2K:17256] Re: Cell optimization too slow

[Matt Watkins]

Hello,
you can't just optimize periodic graphene - you'll get graphite if it works 
correctly.
Better to just run single point calculations scanning the correct cell area 
in  a 2D calculation. There is just the one cell parameter to adjust.
Matt

On Thursday, 30 June 2022 at 09:31:33 UTC+1 Anjali ganai wrote:

> Dear All,
>
> I'm trying to run cell optimization for graphene  but the job runs very 
> slowly even after 300 steps the cell optimization hasn't completed.
> I tried  omitting a few things like PRESSURE_TOLERANCE and EXTERNAL 
> _PRESSURE, but was of no help.
> My graphene unit cell is cubic and contains two atoms.
> It would be of great help if someone suggest me something on what things 
> to change in the input file to get the cell optimization done.
> (Input files attached)
>
> Regards
> Anjali
>

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