[CP2K-user] Units for fmax in ase optimizer

ban...@gmail.com bandeir... at gmail.com
Thu Jan 21 13:48:03 UTC 2021

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210121/fc440e14/attachment.htm>

More information about the CP2K-user mailing list