Optimized Normconserving Pseudopotential Database

Scroll over an element to see the list of available pseudopotenials or if you want to generate your own psp click here

 

H                                 He
Li Be                     B C N O F Ne
Na Mg                     Al Si P S Cl Ar
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
Cs Ba * Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
Fr Ra ** Rf Db Sg Bh Hs Mt Ds Rg Cn            
                                   
*Lanthanoids La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Ee Tm Yb Lu
**Actinoids Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr

Naming: (Element Symbol)(Relativistic type)(Exchange correlation)(EX type no. code).(version no.)

The pseudopotentials were generated using the OPIUM code. All electron calculations were carried out using the DFT code Elk. Test calculaions involving the PSPs were done using ABINIT or Quantum Espresso DFT code.

Please feel free to rate the performance of the pseudopotentials and contact us regarding concerns or if you would like to share your own pseudopotentials and/or tests.

email us at rappe  (at)  sas.upenn.edu

 

8O

OnrlGGA02.01 PBEsol, 2s2 2p4 examine ABINIT
QE
rate
OnrlGGA01.01 PBE, 2s2 2p6 examine ABINIT
QE
rate
OnrlLDA01.01 PZ, 2s2 2p8 examine ABINIT
QE
rate

82Pb

PbsrlGGA02.01 PBEsol, 6s2 6p0 5d10 examine ABINIT
QE
rate
PbsrlGGA01.01 PBE, 6s2 6p0 5d10 examine ABINIT
QE
rate
PbsrlLDA01.01 PZ, 6s2 6p0 5d10 examine ABINIT
QE
rate