change Yb pseudo-potential on all VASP input sets: Yb_(2->3) (#2969)

materialsproject · May 2, 2023 · 1bb62f1 · 1bb62f1
1 parent 637e56c
commit 1bb62f1
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Showing 6 changed files with 9 additions and 9 deletions.
diff --git a/pymatgen/io/vasp/MPAbsorptionSet.yaml b/pymatgen/io/vasp/MPAbsorptionSet.yaml
@@ -110,6 +110,6 @@ POTCAR:
   W: W_pv
   Xe: Xe
   Y: Y_sv
-  Yb: Yb_2
+  Yb: Yb_3
   Zn: Zn
   Zr: Zr_sv
diff --git a/pymatgen/io/vasp/MPHSERelaxSet.yaml b/pymatgen/io/vasp/MPHSERelaxSet.yaml
@@ -109,6 +109,6 @@ POTCAR:
   W: W_pv
   Xe: Xe
   Y: Y_sv
-  Yb: Yb_2
+  Yb: Yb_3
   Zn: Zn
   Zr: Zr_sv
diff --git a/pymatgen/io/vasp/MPRelaxSet.yaml b/pymatgen/io/vasp/MPRelaxSet.yaml
@@ -168,6 +168,6 @@ POTCAR:
   W: W_pv
   Xe: Xe
   Y: Y_sv
-  Yb: Yb_2
+  Yb: Yb_3
   Zn: Zn
   Zr: Zr_sv
diff --git a/pymatgen/io/vasp/MPSCANRelaxSet.yaml b/pymatgen/io/vasp/MPSCANRelaxSet.yaml
@@ -15,9 +15,9 @@ INCAR:
   LASPH: True
   LREAL: Auto
   LMIXTAU: True
-  LCHARG: True  # Output CHGCAR
-  LAECHG: True  # Output AECCAR
-  LELF: True  # Output ELFCAR
+  LCHARG: True # Output CHGCAR
+  LAECHG: True # Output AECCAR
+  LELF: True # Output ELFCAR
   LWAVE: False # Don't output WAVECAR
   LVTOT: True # Output LOCPOT
   METAGGA: R2SCAN
@@ -120,6 +120,6 @@ POTCAR:
   W: W_sv
   Xe: Xe
   Y: Y_sv
-  Yb: Yb_2
+  Yb: Yb_3
   Zn: Zn
   Zr: Zr_sv
diff --git a/pymatgen/io/vasp/MVLGWSet.yaml b/pymatgen/io/vasp/MVLGWSet.yaml
@@ -106,6 +106,6 @@ POTCAR:
   W: W_sv_GW
   Xe: Xe_GW
   Y: Y_sv_GW
-  Yb: Yb_2
+  Yb: Yb_3
   Zn: Zn_sv_GW
   Zr: Zr_sv_GW
diff --git a/pymatgen/io/vasp/MVLRelax52Set.yaml b/pymatgen/io/vasp/MVLRelax52Set.yaml
@@ -174,6 +174,6 @@ POTCAR:
   W: W_pv
   Xe: Xe
   Y: Y_sv
-  Yb: Yb_2
+  Yb: Yb_3
   Zn: Zn
   Zr: Zr_sv