Centering coordinates for energy calculation

Gary gary... at
Wed Jul 20 20:59:24 UTC 2016

Ahh I see. Thank you! I assumed it would be in angstrom because those are 
the units for coordinates.



On Wednesday, July 20, 2016 at 6:24:20 AM UTC-7, Matt W wrote:
> Hi,
> 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).
> Matt
> 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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