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?
Best wishes
Yaze
--
You received this message because you are subscribed to the Google Groups "atomate" group.
To unsubscribe from this group and stop receiving emails from it, send an email to atomate+u...@googlegroups.com.
To post to this group, send email to ato...@googlegroups.com.
For more options, visit https://groups.google.com/d/optout.
Hi Dr. Jain
Thanks a lot for your prompt reply. Your answer is very insightful and helpful indeed; it answers the question beautifully.
I have read the discussion page where the “half k-mesh on first run approach” is discussed. May I check with you if the current “half k-mesh on first run appraoch” still has any impact on stability? As from
https://github.com/hackingmaterials/atomate/issues/19
I get the idea that the “half k-mesh on first run appraoch” leads to some (~10%) of the more challenging jobs not converging.
Best wishes
Yaze
To unsubscribe from this group and stop receiving emails from it, send an email to atomate+unsubscribe@googlegroups.com.
To post to this group, send email to ato...@googlegroups.com.
For more options, visit https://groups.google.com/d/optout.
--
Best,
Anubhav