[CP2K-user] [CP2K:18676] Re: [CP2K] &GEO_OPT→BFGS →TRUST_RADIUS different from the input and output

[Marcella Iannuzzi]

Hi Lingd

It is owing to the conversion from Å to bohr
Regards
Marcella


On Tuesday, April 18, 2023 at 12:38:51 PM UTC+2 ling... at gmail.com wrote:

> Hello everyone, when cp2k does GEO_OPT, the displacement in BFGS, why is 
> the input and output different? In this case, how should I control the 
> movement step of the atom?
> grep "RADIUS" cp2k.inp
>           TRUST_RADIUS     0.2
>  grep " Trust radius:" cp2k.out
>           BFGS| Trust radius:      0.378
>
>
> Any feedback would be much appreciated! Thanks for taking a look at my 
> issues. 
>
> With much appreciation, 
>
> lingd
>

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