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Remove special character from yaml file (causes issues on certain OSs)
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kavanase committed Aug 29, 2023
1 parent af4330a commit 566c08f
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions SnB_input_files/incar.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -5,8 +5,8 @@ ALGO: "Normal # Change to All if ZHEGV, FEXCP/F or ZBRENT errors encountered (d
EDIFFG: -0.01
ENCUT: 300
HFSCREEN: 0.208 # correct HSE screening parameter; see https://aip.scitation.org/doi/10.1063/1.2404663
# Note this 👆 differs from the Materials Project MPHSERelaxSet default of 0.2! (Will cause systematic
# energy shifts in HSE supercell calculations.)
# Note this HFSCREEN value differs from the Materials Project MPHSERelaxSet default of 0.2! This should
# be consistent between all your defect/bulk/competing-phase calculations.
IBRION: '2 # Typically more stable / reliable than "1" (RMM-DIIS), but change if ionic convergence is poor (done automatically by snb-run)'
ISIF: 2
ISMEAR: 0
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