Octopus is capable of using different formats for pseudopotentials (see Species for more information). We include in the distribution some LDA Troullier-Martins pseudopotentials for some common atoms, but it is likely that you will need other pseudopotentials.

For convenience, Octopus provides some of the these sets directly, see the variable PseudopotentialSet and the Species block for more details on how to use them.

Repositories on the web

These are places on the web that include pseudopotential files in a variety of formats. Note that not all formats are read by Octopus but many are.

Pseudopotential generators

In order to generate your own pseudopotentials, we advise the use of the following programs: