Dear Atomate team
I am running the Atomate for my project and my supervisor suggests to me that instead of using the default double relaxation runs to obtain the optimized structures, we can use a script to check
the number of ionic steps used in the relaxation. If the number of ionic steps is equal to the maximum number we request for, proceed to second relaxation. If the number of ionic steps is less than the maximum number we request, then there
is no need to do a second relaxation. Also, there should be steps involved to check that the number of electronic steps is always smaller than the maximum number requested.
Before writing a new script, I’d like to make sure that I’m not making a wrong choice. Hence may I check with you if there is a retionale (advantage?) for using the double relaxation run as the default relaxation workflow rather than using
soemthing like what is suggested above when you first designed the workflow?