From a8cd0f70a01ebc7a43633cc5ae2aa4bd7e4ed913 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Tue, 2 May 2023 12:02:34 -0700 Subject: [PATCH] add comments to input set YAMLs with date of change for Yb_2->Yb_3 and link to GH issue as suggested in https://github.com/materialsproject/pymatgen/pull/2969#issuecomment-1531992835 --- pymatgen/io/vasp/MPAbsorptionSet.yaml | 2 ++ pymatgen/io/vasp/MPHSERelaxSet.yaml | 2 ++ pymatgen/io/vasp/MPRelaxSet.yaml | 2 ++ pymatgen/io/vasp/MPSCANRelaxSet.yaml | 2 ++ pymatgen/io/vasp/MVLGWSet.yaml | 2 ++ pymatgen/io/vasp/MVLRelax52Set.yaml | 2 ++ 6 files changed, 12 insertions(+) diff --git a/pymatgen/io/vasp/MPAbsorptionSet.yaml b/pymatgen/io/vasp/MPAbsorptionSet.yaml index f585e26e360..8c0008eba29 100644 --- a/pymatgen/io/vasp/MPAbsorptionSet.yaml +++ b/pymatgen/io/vasp/MPAbsorptionSet.yaml @@ -110,6 +110,8 @@ POTCAR: W: W_pv Xe: Xe Y: Y_sv + # 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/pymatgen/io/vasp/MPHSERelaxSet.yaml b/pymatgen/io/vasp/MPHSERelaxSet.yaml index 63001ba9ece..69bf0d09763 100644 --- a/pymatgen/io/vasp/MPHSERelaxSet.yaml +++ b/pymatgen/io/vasp/MPHSERelaxSet.yaml @@ -109,6 +109,8 @@ POTCAR: W: W_pv Xe: Xe Y: Y_sv + # 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/pymatgen/io/vasp/MPRelaxSet.yaml b/pymatgen/io/vasp/MPRelaxSet.yaml index 354ee8fcac5..9fd630cd128 100644 --- a/pymatgen/io/vasp/MPRelaxSet.yaml +++ b/pymatgen/io/vasp/MPRelaxSet.yaml @@ -168,6 +168,8 @@ POTCAR: W: W_pv Xe: Xe Y: Y_sv + # 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/pymatgen/io/vasp/MPSCANRelaxSet.yaml b/pymatgen/io/vasp/MPSCANRelaxSet.yaml index 9b31fa35860..5dc1b8ce16c 100644 --- a/pymatgen/io/vasp/MPSCANRelaxSet.yaml +++ b/pymatgen/io/vasp/MPSCANRelaxSet.yaml @@ -120,6 +120,8 @@ POTCAR: W: W_sv Xe: Xe Y: Y_sv + # 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/pymatgen/io/vasp/MVLGWSet.yaml b/pymatgen/io/vasp/MVLGWSet.yaml index d7fb1e10740..a2ac9cfdc8c 100644 --- a/pymatgen/io/vasp/MVLGWSet.yaml +++ b/pymatgen/io/vasp/MVLGWSet.yaml @@ -106,6 +106,8 @@ POTCAR: W: W_sv_GW Xe: Xe_GW Y: Y_sv_GW + # 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_sv_GW Zr: Zr_sv_GW diff --git a/pymatgen/io/vasp/MVLRelax52Set.yaml b/pymatgen/io/vasp/MVLRelax52Set.yaml index 89f798f8a03..03270dc1cc4 100644 --- a/pymatgen/io/vasp/MVLRelax52Set.yaml +++ b/pymatgen/io/vasp/MVLRelax52Set.yaml @@ -174,6 +174,8 @@ POTCAR: W: W_pv Xe: Xe Y: Y_sv + # 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