VASP SCF (or NSW) convergence warning
As noted by Geng in the ASE mailing list (4/24/18), it would probably be desirable to have an option for ASE to raise an exception (or at least print a warning) if the SCF is not converged and, separately, if a relaxation is performed that is not converged after the specified ionic steps. This requires a few small changes to vasp.read_convergence
, but it can be easily implemented. I've started a WIP merge request. It adds two new parameters so the user can get atoms.calc.scf_converged
and atoms.calc.nsw_converged
in addition to the usual atoms.calc.converged
. It can then be on the user (if that's best) to do something like:
if atoms.calc.scf_converged == False:
raise ValueError('SCF did not converge!')
Edited by Andrew Rosen