PSLIBRARY SUGGESTED PSEUDOPOTENTIALS




Pslibrary contains several pseudopotentials (PPs) for each element. If you do not know which PP to choose you can start with the following PPs list. These are the PPs that presently I consider more suited for everyday use.

List of suggested PPs:

H: H.$fct-*_psl.1.0.0

He: He.$fct-*_psl.1.0.0

Li: Li.$fct-sl-*_psl.1.0.0

Be: Be.$fct-sl-*_psl.1.0.0

B: B.$fct-n-*_psl.1.0.0

C: C.$fct-n-*_psl.1.0.0

N: N.$fct-n-*_psl.1.0.0

O: O.$fct-n-*_psl.1.0.0

F: F.$fct-n-*_psl.1.0.0

Ne: Ne.$fct-n-*_psl.1.0.0

Na: Na.$fct-spnl-*_psl.1.0.0

Mg: Mg.$fct-spnl-*_psl.1.0.0

Al: Al.$fct-nl-*_psl.1.0.0

Si: Si.$fct-nl-*_psl.1.0.0

P: P.$fct-nl-*_psl.1.0.0

S: S.$fct-nl-*_psl.1.0.0

Cl: Cl.$fct-nl-*_psl.1.0.0

Ar: Ar.$fct-nl-*_psl.1.0.0

K: K.$fct-spn-*_psl.1.0.0

Ca: Ca.$fct-spn-*_psl.1.0.0

Sc: Sc.$fct-spn-*_psl.1.0.0

Ti: Ti.$fct-spn-*_psl.1.0.0

V: V.$fct-spnl-*_psl.1.0.0

Cr: Cr.$fct-spn-*_psl.1.0.0

Mn: Mn.$fct-spn-*_psl.0.3.1

Fe: Fe.$fct-n-*_psl.1.0.0

Co: Co.$fct-n-*_psl.0.3.1

Ni: Ni.$fct-n-*_psl.1.0.0

Cu: Cu.$fct-dn-*_psl.1.0.0

Zn: Zn.$fct-dn-*_psl.1.0.0

Ga: Ga.$fct-dnl-*_psl.1.0.0

Ge: Ge.$fct-n-*_psl.1.0.0

As: As.$fct-n-*_psl.1.0.0

Se: Se.$fct-n-*_psl.1.0.0

Br: Br.$fct-n-*_psl.1.0.0

Kr: Kr.$fct-dn-*_psl.1.0.0

Rb: Rb.$fct-spn-*_psl.1.0.0

Sr: Sr.$fct-spn-*_psl.1.0.0

Y: Y.$fct-spn-*_psl.1.0.0

Zr: Zr.$fct-spn-*_psl.1.0.0

Nb: Nb.$fct-spn-*_psl.1.0.0

Mo: Mo.$fct-spn-*_psl.1.0.0

Tc: Tc.$fct-spn-*_psl.0.3.0

Ru: Ru.$fct-spn-*_psl.1.0.0

Rh: Rh.$fct-spn-*_psl.1.0.0

Pd: Pd.$fct-n-*_psl.1.0.0

Ag: Ag.$fct-n-*_psl.1.0.0

Cd: Cd.$fct-n-*_psl.1.0.0

In: In.$fct-dn-*_psl.1.0.0

Sn: Sn.$fct-dn-*_psl.1.0.0

Sb: Sb.$fct-n-*_psl.1.0.0

Te: Te.$fct-n-*_psl.1.0.0

I: I.$fct-n-*_psl.1.0.0

Xe: Xe.$fct-dn-*_psl.1.0.0

Cs: Cs.$fct-spnl-*_psl.1.0.0

Ba: Ba.$fct-spn-*_psl.1.0.0

La: La.$fct-spfn-*_psl.1.0.0

Ce: Ce.$fct-spdn-*_psl.1.0.0

Pr: Pr.$fct-spdn-*_psl.1.0.0

Nd: Nd.$fct-spdn-*_psl.1.0.0

Pm: Pm.$fct-spdn-*_psl.1.0.0

Sm: Sm.$fct-spdn-*_psl.1.0.0

Eu: Eu.$fct-spn-*_psl.1.0.0

Gd: Gd.$fct-spdn-*_psl.1.0.0

Tb: Tb.$fct-spdn-*_psl.1.0.0

Dy: Dy.$fct-spdn-*_psl.1.0.0

Ho: Ho.$fct-spdn-*_psl.1.0.0

Er: Er.$fct-spdn-*_psl.1.0.0

Tm: Tm.$fct-spdn-*_psl.1.0.0

Yb: Yb.$fct-spn-*_psl.1.0.0

Lu: Lu.$fct-spdn-*_psl.1.0.0

Hf: Hf.$fct-spn-*_psl.1.0.0

Ta: Ta.$fct-spn-*_psl.1.0.0

W: W.$fct-spn-*_psl.1.0.0

Re: Re.$fct-spn-*_psl.1.0.0

Os: Os.$fct-spn-*_psl.1.0.0

Ir: Ir.$fct-n-*_psl.0.2.3

Pt: Pt.$fct-n-*_psl.1.0.0

Au: Au.$fct-n-*_psl.1.0.0

Hg: Hg.$fct-n-*_psl.1.0.0

Tl: Tl.$fct-dn-*_psl.1.0.0

Pb: Pb.$fct-dn-*_psl.1.0.0

Bi: Bi.$fct-dn-*_psl.1.0.0

Po: Po.$fct-dn-*_psl.1.0.0

At: At.$fct-dn-*_psl.1.0.0

Rn: Rn.$fct-dn-*_psl.1.0.0

Fr: Fr.$fct-spdn-*_psl.1.0.0

Ra: Ra.$fct-spdn-*_psl.1.0.0

Ac: Ac.$fct-spfn-*_psl.1.0.0

Th: Th.$fct-spfn-*_psl.1.0.0

Pa: Pa.$fct-spfn-*_psl.1.0.0

U: U.$fct-spfn-*_psl.1.0.0

Np: Np.$fct-spfn-*_psl.1.0.0

Pu: Pu.$fct-spfn-*_psl.1.0.0

* means kjpaw or rrkjus, $fct is the functional name (pz, pbe, rel-pz, rel-pbe, etc.). For more information on the naming conventions of the PPs read here.

Please report any pslibrary PP problem to dalcorso .at. sissa.it or to the pw_forum mailing list. Before reporting a problem, be sure to use a kinetic energy cut-off equal to that suggested in the pseudopotential file or higher and please check the list of known problems below. In alternative to these PPs you can use those of version 0.3.1 or lower still available in the files of pslibrary.1.0.0. These PPs are similar, sometimes slightly better, sometimes slightly worse, than those of pslibrary.1.0.0, but are built in a less uniform way. In order to generate them you have to open the file make_ps.job and uncomment the two lines that generate the old library. Do not report a problem of a PP with version 0.3.1 or lower no more present in the files of pslibrary.1.0.0. The removed PPs are considered obsolete and no longer supported.

Known PPs problems for pslibrary.1.0.0:

F: F.$fct-n-*_psl.1.0.0 does not work with the pz functional in ionic compounds (use F.$fct-n-*_psl.0.1).
Si: Si.$fct-n-*_psl.1.0.0 does not work with the pz functional.
Mn: Mn.$fct-spn-*_psl.1.0.0 has been reported to give problems with the magnetic moment of MnSi.
Co: Co.$fct-spn-*_psl.1.0.0 does not work with the PBE functional.
Tc: Tc.$fct-spn-*_psl.1.0.0 does not work with the PBE functional.
Ir: Ir.$fct-n-*_psl.1.0.0 has a ghost at 8 eV above the Fermi level.
Lanthanides: spdfn PPs are very experimental, some of them are not working. They are not ready for everyday use.
Norm conserving PPs: poorly supported and untested. Much better libraries are available on the web.

In order to generate pslibrary.1.0.0 you need an updated version of the atomic code. Please do not report problems of QE 5.0.3, update to QE 5.1.2 or higher.

Known PPs problems for previous versions of pslibrary:

According to the tests at http://materialscloud.org/sssp/ the following PPs, still present in the files of pslibrary.1.0.0, can be considered as obsolete and should not be used:
Ba: Ba.$fct-spn-*_psl.0.2.3
Ca: Ca.$fct-spn-*_psl.0.2.3
K: K.$fct-spn-*_psl.0.2.3
Rb: Rb.$fct-spn-*_psl.0.2.3
Ru: Ru.$fct-spn-*_psl.0.3.0
Sn: Sn.$fct-dn-*_psl.0.2
Te: Te.$fct-dn-*_psl.0.3.1
Zn: Zn.$fct-dn-*_psl.0.2.2