[CP2K-user] The units of atomic coordinates when defining the external potential function?

[Matt D]

Hi Nam,

The default length unit when defining the potential is bohr. The units of 
the potential itself are hartree/bohr.

If you want to change this, you can use the "UNITS" keyword within the 
"EXTERNAL_POTENTIAL" sub-section.

Best wishes,
Matt

On Tuesday, 16 March 2021 at 03:40:46 UTC tr... at gmail.com wrote:

> Dear CP2k users and experts,
>
> I am trying to use the external potential (CP2K_INPUT / FORCE_EVAL / 
> EXTERNAL_POTENTIAL) to restraint the movement of some atoms (the input 
> function an exponential function). I would like to know the unit of 
> the atomic coordinates (X,Y,Z) using to define the external potential 
> function. 
>
> Best regards
> Nam
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210329/1fefce22/attachment.htm>