From bfc70499790339f00a8ed3f7ba531c02dcecab6e Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Fri, 21 Jul 2023 15:13:59 -0700 Subject: [PATCH 1/2] LargeSigmaHandler set ISMEAR=0 if sigma reaches 0.02 minimum --- custodian/vasp/handlers.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/custodian/vasp/handlers.py b/custodian/vasp/handlers.py index 51bdce95..52d3720f 100644 --- a/custodian/vasp/handlers.py +++ b/custodian/vasp/handlers.py @@ -1285,6 +1285,15 @@ def correct(self): "action": {"_set": {"SIGMA": sigma - 0.06}}, } ) + else: + # https://vasp.at/wiki/index.php/ISMEAR recommends ISMEAR = 0 if you have + # no a priori knowledge of your system ("then always use Gaussian smearing") + actions.append( + { + "dict": "INCAR", + "action": {"_set": {"ISMEAR": 0}}, + } + ) VaspModder(vi=vi).apply_actions(actions) return {"errors": ["LargeSigma"], "actions": actions} From a86e590dce464e51c1c2dcbdbb739710e09b6d6e Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Fri, 21 Jul 2023 15:47:44 -0700 Subject: [PATCH 2/2] set SIGMA = 0.05 when using ISMEAR = 0 --- custodian/vasp/handlers.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/custodian/vasp/handlers.py b/custodian/vasp/handlers.py index 52d3720f..db788d12 100644 --- a/custodian/vasp/handlers.py +++ b/custodian/vasp/handlers.py @@ -1287,11 +1287,11 @@ def correct(self): ) else: # https://vasp.at/wiki/index.php/ISMEAR recommends ISMEAR = 0 if you have - # no a priori knowledge of your system ("then always use Gaussian smearing") + # no a priori knowledge of your system ("then always use Gaussian smearing" actions.append( { "dict": "INCAR", - "action": {"_set": {"ISMEAR": 0}}, + "action": {"_set": {"ISMEAR": 0, "SIGMA": 0.05}}, } )