[CP2K-user] Units for fmax in ase optimizer

[Sun Geng]

Hi,
If you use ase cp2k interface, 
The output forces and energies in python use units of eV, and eV/Ang,
the interface also generates output from CP2K, you can check the numbers,

Best
Gneg 

在2021年1月21日星期四 UTC-8 上午5:48:03<ban... at gmail.com> 写道：

>
> Dear CP2K group,
>
> I am performing some optimization using cp2k interface with ase and I have 
> a question about the units of fmax used in opt.run(fmax=0.05) when running 
> the optimization. Is the unit of fmax  eV/Angstrom or does it use the 
> default unit of cp2k (Ha/bohr)? I'm having some problems comparing the 
> results obtaining when running optimization using cp2k directly and it 
> interface with ase. The values of the HOH angle, althought rather fine in 
> both, are different from each other: 104.56º vs 104.21º. 
>
> Yours faithfully,
>
> Lucas Bandeira
>
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