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).
