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NonConvergingErrorHandler add doc string comment suggesting setting A…
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…MIX/BMIX doesn't seem to help much
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janosh committed Dec 12, 2024
1 parent 55e9c10 commit 8553de0
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3 changes: 3 additions & 0 deletions src/custodian/vasp/handlers.py
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Expand Up @@ -1560,6 +1560,9 @@ class NonConvergingErrorHandler(ErrorHandler):
Check if a run is hitting the maximum number of electronic steps at the
last nionic_steps ionic steps (default=10). If so, change ALGO using a
multi-step ladder scheme or kill the job.
In some cases (ALGO=All or ALGO=Normal and ISMEAR < 0), this handler also changes AMIX
and BMIX but unsure if this helps much. Some anecdotal evidence suggests it doesn't.
"""

is_monitor = True
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1 change: 1 addition & 0 deletions src/custodian/vasp/utils.py
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Expand Up @@ -18,6 +18,7 @@ def _estimate_num_k_points_from_kspacing(structure: Structure, kspacing: float)
Inputs:
structure (Structure): structure used in the calculation
kspacing (float): KSPACING used in the calculation
Returns:
tuple[int,int,int] : the number of estimated k-points on each axis.
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