From 55a84cd3c78a72a4a5a903a273ef62d10ef09d35 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Tue, 2 May 2023 11:33:45 -0700 Subject: [PATCH 1/2] change Yb pseudo-potential on VASP input sets: Yb_(2->3) --- src/atomate2/vasp/sets/BaseMPGGASet.yaml | 2 +- src/atomate2/vasp/sets/BaseVaspSet.yaml | 8 ++++---- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/atomate2/vasp/sets/BaseMPGGASet.yaml b/src/atomate2/vasp/sets/BaseMPGGASet.yaml index 06fddf31b3..9fd91f10ae 100644 --- a/src/atomate2/vasp/sets/BaseMPGGASet.yaml +++ b/src/atomate2/vasp/sets/BaseMPGGASet.yaml @@ -199,6 +199,6 @@ POTCAR: W: W_pv Xe: Xe Y: Y_sv - Yb: Yb_2 + Yb: Yb_3 Zn: Zn Zr: Zr_sv diff --git a/src/atomate2/vasp/sets/BaseVaspSet.yaml b/src/atomate2/vasp/sets/BaseVaspSet.yaml index 7a19bf3888..98f8d8a87e 100644 --- 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 +213,6 @@ POTCAR: W: W_sv Xe: Xe Y: Y_sv - Yb: Yb_2 + Yb: Yb_3 Zn: Zn Zr: Zr_sv From ac6b1b044fb842415f303b4cfedf53bd1c67d691 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Tue, 2 May 2023 12:03:50 -0700 Subject: [PATCH 2/2] add comments to input set YAMLs with date of change for Yb_2->Yb_3 and link to GH issue --- src/atomate2/vasp/sets/BaseMPGGASet.yaml | 2 ++ src/atomate2/vasp/sets/BaseVaspSet.yaml | 2 ++ 2 files changed, 4 insertions(+) diff --git a/src/atomate2/vasp/sets/BaseMPGGASet.yaml b/src/atomate2/vasp/sets/BaseMPGGASet.yaml index 9fd91f10ae..c7e7ce3d70 100644 --- 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 + # 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 index 98f8d8a87e..192cfa2343 100644 --- a/src/atomate2/vasp/sets/BaseVaspSet.yaml +++ b/src/atomate2/vasp/sets/BaseVaspSet.yaml @@ -213,6 +213,8 @@ 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