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.
- NNIN Virtual Vault for Pseudopotentials Contains an extensive list of pseudo-potential databases and a search engine. It also has links to pseudo-potential related tools.
- ABINIT has a quite complete set of pseudopotentials. At this moment only .fhi files are supported.
- QuantumEspresso’s format is also accepted. So you can use the norm-conserving pseudopotentials from their repository.
- PseudoDojo The PseudoDojo.org website gives access to the latest released version of the pseudopotentials of the PseudoDojo project.
- quantum-simulations.org including SG15, HSCV and BHS pseudopotentials.
In order to generate your own pseudopotentials, we advise the use of the following programs: