[CP2K-user] [CP2K:17257] Re: Cell optimization too slow

[Anjali ganai]

Sorry, the message got deleted by mistake.
Anyways, thank you for the reply.

On Thursday, June 30, 2022 at 2:14:36 PM UTC+5:30 mattwa... at gmail.com wrote:

> 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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