[CP2K:4769] Units of Morse potential

Teodoro Laino teodor... at gmail.com
Wed Nov 6 15:35:38 CET 2013


The patch is in the svn. You can now assign different units for K1, K2.

On 06 Nov 2013, at 13:12, Chuong <nguyen.h... at gmail.com> wrote:

> There is indeed a problem, if you try to convert to Hartree and bohr^-1 you get this error message:
> **************************************************************************
>  *** 13:04:44 ERRORL2 in input_parsing:get_r_val Incompatible units.    ***
>  *** Defined as (bohr^-2hartree) specified in input as (hartree). These ***
>  *** units are incompatible!                                            ***
>  **************************************************************************
> 
> 
>  **************************************************************************
>  *** 13:04:44 ERRORL2 in input_parsing:get_r_val Incompatible units.    ***
>  *** Defined as (bohr^-2hartree) specified in input as (bohr^-1). These ***
>  *** units are incompatible!                                            ***
>  **************************************************************************
> 
> The default units have dimensional problem. I suppose until it get fixed, we have to convert somehow the factors by hand but the that's quite problematic with the wrong units.
> 
> Le vendredi 6 janvier 2012 18:58:02 UTC+1, Matt W a écrit :
> Hi,
> 
> when adding a classical Morse potential is there a way to change the units, and the defaults are Hartree and bohr^-1?
> 
> It appears to need a list of parameters set under the keyword K, but for the Morse potential K1 and K2 have different dimensions...
> 
> K1*[(1-exp(-K2*(R-R0)))^2-1])
> 
> Sorry, it's too late on Friday to go digging into the input parser.
> 
> Cheers,
> 
> Matt
> 
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