Naming convention for the pseudopotential

Naming convention for UPF PP files: atomic_symbol.description.UPF

description = [field1-][field2-]field3-[field4-]field5[_field6]

([...]=optional, fields are separated by a dash except the last one)

Table of description fields and of their meaning:

field 1 (optional)

  • rel: full-relativistic

field 2 (optional)

  • starNl: one core-hole in Nl state
  • starhNl: half core-hole in Nl state
    (Nl: 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 6s 6p) 

field 3

One among the following

  • pz: Perdew-Zunger (LDA) exch-corr
  • vwn: Vosko-Wilk-Nusair (LDA) exch-corr
  • pbe: Perdew-Burke-Ernzerhof (PBE) exch-corr
  • blyp: Becke-Lee-Yang-Parr (BLYP) exch-corr
  • pw91: Perdew-Wang 91 gradient-corrected functional
  • tpss: Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA
  • coulomb: Coulomb bare -Z/r potential

field 4 (optional)

Any meaningful combination (i.e. sp) of:

  • s: semicore state s in valence
  • p: semicore state p in valence
  • d: semicore state d in valence
  • f: valence f state in core
  • n: nonlinear core-correction

field 5

 

  • ae: All-Electron (no pseudization)
  • mt: Martins-Troullier
  • bhs: Bachelet-Hamann-Schlueter and derived
  • vbc: Von Barth-Car (direct fit)
  • van: Vanderbilt ultrasoft
  • rrkj: Rappe Rabe Kaxiras Joannopoulos (norm-conserving)
  • rrkjus: Rappe Rabe Kaxiras Joannopoulos (ultrasoft)
  • kjpaw: Projector Augmented Wave (Kresse-Joubert paper)
  • bpaw: Projector Augmented Wave (original Bloechl recipe)

field 6 (optional)

Free field, used to distinguish different versions of the same PP or to identify the author(s).