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