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

Matt D uce... at gmail.com
Mon Mar 29 13:59:06 UTC 2021

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 

Best wishes,

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
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