LargeSigmaHandler
set ISMEAR=0
if sigma reaches 0.02
minimum
#275
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Half the jobs in our atomate2 r2SCAN trial runs fizzle due to
LargeSigmaHandler
. The failed runs are mostly metals.After starting with
sigma=0.2
and decreasing 3 times, we reach the minimum of 0.02 allowed by Custodian at which point theLargeSigmaHandler
aborts the job.VASP wiki says Gaussian smearing leads to reasonable results in most cases. The final summary reiterates if you have no prior knowledge of the system, use
ISMEAR = 0
.Alternative suggestion from @esoteric-ephemera is to increase the max allowed entropy from 1 meV/atom even though VASP docs recommend that value. They probably didn't benchmark that value for larger structures. Or better yet, make it a user-overridable
entropy_tol
kwarg.custodian/custodian/vasp/handlers.py
Line 1264 in 202b941