[CP2K-user] Units for fmax in ase optimizer

Sun Geng gengs... at gmail.com
Thu Jan 21 15:22:36 UTC 2021

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,


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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