Re: Re： [CP2K:4186] Geometry Optimization

[SeokYun]

Thank you for the reply.

I understand the issue with CUTOFF, but I'm not so sure about what is wrong 
with the cell of my input file.
I was trying to use cell that is 40x40x40 and I thought I was using the 
unit of angstrom and not au. Could you please tell me what is wrong with 
the cell? 

I'm really sorry, I'm new to cp2k and I'm still in the process of learning.

Thank you.






On Tuesday, November 13, 2012 11:01:15 PM UTC-5, Ross, Sun wrote:
>
> Hi SeokYun,
>  
> 1.    CUTOFF 200  is too small.
>
> 2. The default unit of cell and COORD are angstrom not a.u.
>     &CELL
>       ABC 40.000 40.000 40.000
>     &END CELL
>     &COORD
>        C    15.02103029        21.43572257     20.18000314
>          ............
>     &END COORD
>  
>  
> regards,
>
>     
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20121118/ab2dc348/attachment.htm>