Merge pull request #319 from materialsproject/fix-yb-psp

materialsproject · May 2, 2023 · 3c6f7a5 · 3c6f7a5
2 parents 2a995d7 + ac6b1b0
commit 3c6f7a5
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Showing 2 changed files with 9 additions and 5 deletions.
diff --git a/src/atomate2/vasp/sets/BaseMPGGASet.yaml b/src/atomate2/vasp/sets/BaseMPGGASet.yaml
@@ -199,6 +199,8 @@ POTCAR:
   W: W_pv
   Xe: Xe
   Y: Y_sv
-  Yb: Yb_2
+  # 2023-05-02: change Yb_2 to Yb_3 as latter gives incorrect thermodynamics for most systems with Yb3+
+  # https://github.com/materialsproject/pymatgen/issues/2968
+  Yb: Yb_3
   Zn: Zn
   Zr: Zr_sv
diff --git a/src/atomate2/vasp/sets/BaseVaspSet.yaml b/src/atomate2/vasp/sets/BaseVaspSet.yaml
@@ -74,9 +74,9 @@ INCAR:
   LDAUPRINT: 1
   LREAL: False
   LMIXTAU: True
-  LCHARG: True  # Output CHGCAR
-  LAECHG: True  # Output AECCAR
-  LELF: False  # Don't output ELFCAR by default as it breaks KPAR
+  LCHARG: True # Output CHGCAR
+  LAECHG: True # Output AECCAR
+  LELF: False # Don't output ELFCAR by default as it breaks KPAR
   LWAVE: False # Don't output WAVECAR
   LVTOT: True # Output LOCPOT
   MAGMOM:
@@ -213,6 +213,8 @@ POTCAR:
   W: W_sv
   Xe: Xe
   Y: Y_sv
-  Yb: Yb_2
+  # 2023-05-02: change Yb_2 to Yb_3 as latter gives incorrect thermodynamics for most systems with Yb3+
+  # https://github.com/materialsproject/pymatgen/issues/2968
+  Yb: Yb_3
   Zn: Zn
   Zr: Zr_sv