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Fix Yb PSP: change Yb_2 to Yb_3 #319

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merged 2 commits into from
May 2, 2023
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Fix Yb PSP: change Yb_2 to Yb_3 #319

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55a84cd
change Yb pseudo-potential on VASP input sets: Yb_(2->3)
janosh May 2, 2023
ac6b1b0
add comments to input set YAMLs with date of change for Yb_2->Yb_3 an…
janosh May 2, 2023
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4 changes: 3 additions & 1 deletion src/atomate2/vasp/sets/BaseMPGGASet.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -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
10 changes: 6 additions & 4 deletions src/atomate2/vasp/sets/BaseVaspSet.yaml
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Expand Up @@ -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:
Expand Down Expand Up @@ -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