Centering coordinates for energy calculation

Matt W MattWa... at
Wed Jul 20 13:24:20 UTC 2016


this is a bit of a daft one (not you, cp2k). The center_point command takes 
values in atomic units (I know that you gave the cell in angstrom etc)!! So 
your molecule will appear off centre. If you convert to Bohr, then you 
should get what you want (Unfortunately you can't specify units for 
center_point at the moment).


On Tuesday, July 19, 2016 at 6:10:34 PM UTC+1, Gary wrote:
> Hello,
> I am trying to calculate the electric field above a single non-periodic 
> molecule system. I am using a cell much larger than the molecule to avoid 
> interactions between the periodic image (the cell is [26.0, 21.0, 15.0]).
> As I am only interested in looking at the field above the molecule, I have 
> performed the geometry optimisation and the electric field calculation with 
> the keyword
>   CENTER_POINT 13.0 10.5 0.0
> &END
> which should place the molecule in the center bottom of the cell. Looking 
> at the coordinates of the optimised configuration, this is not the case. 
> The molecule is in the bottom left bottom of the cell instead, and the 
> resulting EFIELD_CUBE is cut off the edge. How do I place the molecule 
> where I want it? Should I use the CENTER_COORDINATES at all during 
> optimisation? 
> Attached is the input file.
> Thanks,
> Gary
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