BaseMPR2SCANRelaxSet.yaml

# Default VASP settings for calculations in the Materials Project
# using the Regularized-Restored Strongly Constrained and Appropriately
# Normed functional (r2SCAN).
INCAR:
  ALGO: ALL
  EDIFF: 1.e-05
  EDIFFG: -0.02
  ENAUG: 1360
  ENCUT: 680
  IBRION: 2
  ISIF: 3
  ISMEAR: 0 # included to have some reasonable default
  ISPIN: 2
  KSPACING: 0.22 # included to have some reasonable default
  LAECHG: True
  LASPH: True
  LCHARG: True
  LELF: False # LELF = True restricts calculation to KPAR = 1
  LMIXTAU: True
  LORBIT: 11
  LREAL: Auto
  LVTOT: True
  LWAVE: False
  METAGGA: R2SCAN
  NELM: 200
  NSW: 99
  PREC: Accurate
  SIGMA: 0.05 # included to have some reasonable default
  MAGMOM:
    Ce: 5
    Ce3+: 1
    Co: 0.6
    Co3+: 0.6
    Co4+: 1
    Cr: 5
    Dy3+: 5
    Er3+: 3
    Eu: 10
    Eu2+: 7
    Eu3+: 6
    Fe: 5
    Gd3+: 7
    Ho3+: 4
    La3+: 0.6
    Lu3+: 0.6
    Mn: 5
    Mn3+: 4
    Mn4+: 3
    Mo: 5
    Nd3+: 3
    Ni: 5
    Pm3+: 4
    Pr3+: 2
    Sm3+: 5
    Tb3+: 6
    Tm3+: 2
    V: 5
    W: 5
    Yb3+: 1
POTCAR_FUNCTIONAL: PBE_54
POTCAR:
  Ac: Ac
  Ag: Ag
  Al: Al
  Am: Am
  Ar: Ar
  As: As
  At: At
  Au: Au
  B: B
  Ba: Ba_sv
  Be: Be_sv
  Bi: Bi
  Br: Br
  C: C
  Ca: Ca_sv
  Cd: Cd
  Ce: Ce
  Cf: Cf
  Cl: Cl
  Cm: Cm
  Co: Co
  Cr: Cr_pv
  Cs: Cs_sv
  Cu: Cu_pv
  Dy: Dy_3
  Er: Er_3
  Eu: Eu
  F: F
  Fe: Fe_pv
  Fr: Fr_sv
  Ga: Ga_d
  Gd: Gd
  Ge: Ge_d
  H: H
  He: He
  Hf: Hf_pv
  Hg: Hg
  Ho: Ho_3
  I: I
  In: In_d
  Ir: Ir
  K: K_sv
  Kr: Kr
  La: La
  Li: Li_sv
  Lu: Lu_3
  Mg: Mg_pv
  Mn: Mn_pv
  Mo: Mo_pv
  N: N
  Na: Na_pv
  Nb: Nb_pv
  Nd: Nd_3
  Ne: Ne
  Ni: Ni_pv
  Np: Np
  O: O
  Os: Os_pv
  P: P
  Pa: Pa
  Pb: Pb_d
  Pd: Pd
  Pm: Pm_3
  Po: Po_d
  Pr: Pr_3
  Pt: Pt
  Pu: Pu
  Ra: Ra_sv
  Rb: Rb_sv
  Re: Re_pv
  Rh: Rh_pv
  Rn: Rn
  Ru: Ru_pv
  S: S
  Sb: Sb
  Sc: Sc_sv
  Se: Se
  Si: Si
  Sm: Sm_3
  Sn: Sn_d
  Sr: Sr_sv
  Ta: Ta_pv
  Tb: Tb_3
  Tc: Tc_pv
  Te: Te
  Th: Th
  Ti: Ti_pv
  Tl: Tl_d
  Tm: Tm_3
  U: U
  V: V_pv
  W: W_sv
  Xe: Xe
  Y: Y_sv
  # 2023-05-02: change Yb_2 to Yb_3 as Yb_2 gives incorrect thermodynamics for most systems with Yb3+
  # https://github.com/materialsproject/pymatgen/issues/2968
  Yb: Yb_3
  Zn: Zn
  Zr: Zr_sv