Dear all,
I am a new user of atomate. Recently, I ran into a difficult problem. When I calculated the Gibbs free energy by using “atomate.vasp.workflows.presets.core.wf_gibbs_free_energy”, the workflow always became fizzled. The point is that the optimization (the first fws in the workflow) was always successful, but from the second fws, it got fizzled. I know that I have to modify some parameters in INCAR (maybe in other cases, KPOINTS …) and rerun the fizzled fws. I wonder if there is anyways to modify parameters before rerun fws. Rerun the whole workflow may take more time and it is hard to know whether the modification was successful in time.
Thank you for reading!
Haojie Mei