Units for fmax in ase optimizer

[bandeir...@gmail.com]

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

[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