From 170c7018506e476e25ee643e508bba635a8da0bb Mon Sep 17 00:00:00 2001
From: "Andrew S. Rosen" <asrosen93@gmail.com>
Date: Fri, 16 Feb 2024 05:40:32 -0800
Subject: [PATCH] Add missing `MPSCANRelaxSet.yaml` parameters and alphabetize
 (#3615)

* Add missing r2scan parameters

* Update hash
---
 pymatgen/io/vasp/MPSCANRelaxSet.yaml | 17 ++++++++++-------
 tests/io/vasp/test_sets.py           |  2 +-
 2 files changed, 11 insertions(+), 8 deletions(-)

diff --git a/pymatgen/io/vasp/MPSCANRelaxSet.yaml b/pymatgen/io/vasp/MPSCANRelaxSet.yaml
index 16e796a7582..ade0010c893 100644
--- a/pymatgen/io/vasp/MPSCANRelaxSet.yaml
+++ b/pymatgen/io/vasp/MPSCANRelaxSet.yaml
@@ -10,20 +10,23 @@ INCAR:
   ENCUT: 680
   IBRION: 2
   ISIF: 3
+  ISMEAR: 0 # included to have some reasonable default
   ISPIN: 2
-  LORBIT: 11
+  KSPACING: 0.22 # included to have some reasonable default
+  LAECHG: True
   LASPH: True
-  LREAL: Auto
+  LCHARG: True
+  LELF: False # LELF = True restricts calculation to KPAR = 1
   LMIXTAU: True
-  LCHARG: True # write CHGCAR
-  LAECHG: True # write AECCAR
-  LELF: False # don't write ELFCAR, restricts calculation to KPAR = 1
-  LWAVE: False # Don't write WAVECAR
-  LVTOT: True # write LOCPOT
+  LORBIT: 11
+  LREAL: Auto
+  LVTOT: True
+  LWAVE: False
   METAGGA: R2SCAN
   NELM: 200
   NSW: 99
   PREC: Accurate
+  SIGMA: 0.05 # included to have some reasonable default
 POTCAR_FUNCTIONAL: PBE_54
 POTCAR:
   Ac: Ac
diff --git a/tests/io/vasp/test_sets.py b/tests/io/vasp/test_sets.py
index c65a94546f9..d041523ea0f 100644
--- a/tests/io/vasp/test_sets.py
+++ b/tests/io/vasp/test_sets.py
@@ -115,7 +115,7 @@ def test_sets_changed(self):
             "MPAbsorptionSet.yaml": "5931e1cb3cf8ba809b3d4f4a5960d728c682adf1",
             "MPHSERelaxSet.yaml": "0d0d96a620461071cfd416ec9d5d6a8d2dfd0855",
             "MPRelaxSet.yaml": "f2949cdc5dc8cd0bee6d39a5df0d6a6b7c144821",
-            "MPSCANRelaxSet.yaml": "2d31ee637cb5d4d96f2e0aba3772a52cbcceb348",
+            "MPSCANRelaxSet.yaml": "167668225129002b49dc3550c04659869b9b9e47",
             "MVLGWSet.yaml": "104ae93c3b3be19a13b0ee46ebdd0f40ceb96597",
             "MVLRelax52Set.yaml": "4cfc6b1bd0548e45da3bde4a9c65b3249da13ecd",
             "PBE54Base.yaml": "ec317781a7f344beb54c17a228db790c0eb49282",