# Default VASP settings for static calculations in the MatPES Project
# using the Regularized-Restored Strongly Constrained and Appropriately
# Normed functional (default PBE, PBE+U or R2SCAN or R2SCAN+U).
PARENT: PBE64Base
INCAR:
  ALGO: Normal # Normal for PBE, ALL for R2SCAN, included to have some reasonable default
  EDIFF: 1.e-05
  ENAUG: 1360
  ENCUT: 680
  GGA: PE # change R2SCAN to PBE as default
  ISMEAR: 0 # change from 2 to 0, included to have some reasonable default
  ISPIN: 2
  KSPACING: 0.22 # included to have some reasonable default
  LAECHG: True
  LASPH: True
  LCHARG: True
  LMIXTAU: True
  LORBIT: 11
  LREAL: False
  LWAVE: False
  NELM: 200
  NSW: 0 # static calculation
  PREC: Accurate
  SIGMA: 0.05 # change from 0.02 to 0.05, included to have some reasonable default
  LDAU: false
  LMAXMIX: 6
  LDAUJ:
    F:
      Co: 0
      Cr: 0
      Fe: 0
      Mn: 0
      Mo: 0
      Ni: 0
      V: 0
      W: 0
    O:
      Co: 0
      Cr: 0
      Fe: 0
      Mn: 0
      Mo: 0
      Ni: 0
      V: 0
      W: 0
  LDAUL:
    F:
      Co: 2
      Cr: 2
      Fe: 2
      Mn: 2
      Mo: 2
      Ni: 2
      V: 2
      W: 2
    O:
      Co: 2
      Cr: 2
      Fe: 2
      Mn: 2
      Mo: 2
      Ni: 2
      V: 2
      W: 2
  LDAUTYPE: 2
  LDAUU:
    F:
      Co: 3.32
      Cr: 3.7
      Fe: 5.3
      Mn: 3.9
      Mo: 4.38
      Ni: 6.2
      V: 3.25
      W: 6.2
    O:
      Co: 3.32
      Cr: 3.7
      Fe: 5.3
      Mn: 3.9
      Mo: 4.38
      Ni: 6.2
      V: 3.25
      W: 6.2
