Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Breaking: change Yb pseudo-potential on all VASP input sets from Yb_2 to Yb_3 #2969

Merged
merged 1 commit into from
May 2, 2023
Merged

Breaking: change Yb pseudo-potential on all VASP input sets from Yb_2 to Yb_3 #2969

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion pymatgen/io/vasp/MPAbsorptionSet.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -110,6 +110,6 @@ POTCAR:
W: W_pv
Xe: Xe
Y: Y_sv
Yb: Yb_2
Yb: Yb_3
Zn: Zn
Zr: Zr_sv
2 changes: 1 addition & 1 deletion pymatgen/io/vasp/MPHSERelaxSet.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -109,6 +109,6 @@ POTCAR:
W: W_pv
Xe: Xe
Y: Y_sv
Yb: Yb_2
Yb: Yb_3
Zn: Zn
Zr: Zr_sv
2 changes: 1 addition & 1 deletion pymatgen/io/vasp/MPRelaxSet.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -168,6 +168,6 @@ POTCAR:
W: W_pv
Xe: Xe
Y: Y_sv
Yb: Yb_2
Yb: Yb_3
Zn: Zn
Zr: Zr_sv
8 changes: 4 additions & 4 deletions pymatgen/io/vasp/MPSCANRelaxSet.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down Expand Up @@ -120,6 +120,6 @@ POTCAR:
W: W_sv
Xe: Xe
Y: Y_sv
Yb: Yb_2
Yb: Yb_3
Zn: Zn
Zr: Zr_sv
2 changes: 1 addition & 1 deletion pymatgen/io/vasp/MVLGWSet.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
2 changes: 1 addition & 1 deletion pymatgen/io/vasp/MVLRelax52Set.yaml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -174,6 +174,6 @@ POTCAR:
W: W_pv
Xe: Xe
Y: Y_sv
Yb: Yb_2
Yb: Yb_3
Zn: Zn
Zr: Zr_sv