What is your suggested feature? Please describe.
Non-converged calculations should be marked accordingly and probably not used any further (sktools). Currently, slateratom runs bluntly into the iteration limit and is not really interested in convergence.
(E.g. CAM functionals sometimes refuse to converge to (admittedly very tight) 10^(-10) a.u. in the potential. We should probably make this option accessible to the user, maybe via skdef.hsd.)
What is your suggested feature? Please describe. Non-converged calculations should be marked accordingly and probably not used any further (sktools). Currently, slateratom runs bluntly into the iteration limit and is not really interested in convergence. (E.g. CAM functionals sometimes refuse to converge to (admittedly very tight) 10^(-10) a.u. in the potential. We should probably make this option accessible to the user, maybe via skdef.hsd.)