I am using some minimal actions to deal with convergence issues which is working but not neither solid nor elegant. This needs to become way better and smarter.
solution
We have tools by Peter Larsson which can extract energy and forces fromOUTCAR. This python script can become handy in this case. We can get the information from OUTCAR and check for gradient of going down for energies and forces. This way we can locate flutuations or slow convergence and let the handler to decide upin that. Besides we have band gap information too. So we can let it be in play for choosing proper smearing method as well.
[ ] convert script to python 3 and make it AiiDA compatibale function. It should go to parsers or utils.
[ ] Write a function to use the data and let us know how the convergence is going.
[ ] Pass those outcomes to handler to take proper action.
context
I am using some minimal actions to deal with convergence issues which is working but not neither solid nor elegant. This needs to become way better and smarter.
solution
We have tools by Peter Larsson which can extract energy and forces from
OUTCAR. This python script can become handy in this case. We can get the information fromOUTCARand check for gradient of going down for energies and forces. This way we can locate flutuations or slow convergence and let the handler to decide upin that. Besides we have band gap information too. So we can let it be in play for choosing proper smearing method as well.AiiDAcompatibale function. It should go toparsersorutils.