[CP2K:670] Total energy vs volume

Teodoro Laino teodor... at gmail.com
Sun Feb 3 15:49:24 UTC 2008

Hi xiaoliang,

it's exactly as you said.. the jumps are caused by the different  
number of PW_GRID points.

As far as I know it should be possible to use the same number of grid  
points specifying a reference cell
in the cell section.
The reference cell will always be the same (the initial one) and you  
can change the "normal" cell as you wish. The number
of grid points should be computed always according the reference cell..
Just try and let us know the result ;-)


On 3 Feb 2008, at 15:31, xiaoliang wrote:

> Dear All,
> I try to get the total energy vs volume curve. But there is a energy
> jump in the curve when I decrease the volume by some percent. It is
> caused probabely by the different numbers of PW_GRID points at
> different volumes. Is there a way to fix the numbers of PW_points?
> Thanks
> xiaoliang
> >

More information about the CP2K-user mailing list