From 597790f97503d6bcc7fecd7f69431783b0eab7da Mon Sep 17 00:00:00 2001
From: "Andrew S. Rosen" <asrosen93@gmail.com>
Date: Tue, 11 Feb 2025 15:12:18 -0500
Subject: [PATCH] Cleaner handling of NPAR

---
 src/custodian/vasp/handlers.py | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/custodian/vasp/handlers.py b/src/custodian/vasp/handlers.py
index 2b152176..6c217545 100644
--- a/src/custodian/vasp/handlers.py
+++ b/src/custodian/vasp/handlers.py
@@ -394,10 +394,13 @@ def correct(self, directory="./"):
                     actions.append({"dict": "INCAR", "action": {"_set": {"POTIM": potim}}})
 
         if self.errors.intersection(["subspacematrix"]):
+            # Sometimes, this error can be due to parallelization issues with running across too many cores
+            # on a small structure. If this is the case, try reducing the number of cores or increasing NCORE or NPAR
             if self.error_count["subspacematrix"] == 0 and vi["INCAR"].get("LREAL", False) is not False:
                 actions.append({"dict": "INCAR", "action": {"_set": {"LREAL": False}}})
             elif self.error_count["subspacematrix"] == 1 and vi["INCAR"].get("PREC", "Normal") != "Accurate":
                 actions.append({"dict": "INCAR", "action": {"_set": {"PREC": "Accurate"}}})
+            elif 
             self.error_count["subspacematrix"] += 1
 
         if (
@@ -570,6 +573,8 @@ def correct(self, directory="./"):
                 nelect = 1  # dummy value
             if nelect < nprocs:
                 actions.append({"dict": "INCAR", "action": {"_set": {"NCORE": vi["INCAR"].get("NCORE", 1) * 2}}})
+                if "NPAR" in vi["INCAR"]:
+                    actions.append({"dict": "INCAR", "action": {"_unset": {"NPAR": 1}}})
 
         if "grad_not_orth" in self.errors:
             # Often coincides with algo_tet, in which the algo_tet error handler will also resolve grad_not_orth.