Pseudopotentials

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.

Pseudopotentials provided by Octopus

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.

Octopus already provides a number of pseudopotentials, which can be found in the share/pseudopotentials/ folder.

• HGH/ : (Hartwigesen-Goedecker-Hutter)
  • lda/ : HGH LDA
  • lda_sc/ : HGH LDA with semic-core
• pseudo-dojo.org/ : ( M. J. van Setten, M. Giantomassi, E. Bousquet, M. J. Verstraete, D. R. Hamann, X. Gonze, G.-M. Rignanese, The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table, Computer Physics Communications 226 39-54 (2018); )
  • nc-fr-04_pbe_standard/ : Norm-conserving fully-relativistic PBE pseudopotentials (version 4)
  • nc-sr-04_pbesol_standard/ : Norm-conserving scalar-relativistic PBEsol pseudopotentials (version 4)
  • nc-sr-04_pw_standard/ : Norm-conserving scalar-relativistic LDA-PW pseudopotentials (version 4)
  • nc-sr-05_pbe_standard/ : Norm-conserving scalar-relativistic PBE pseudopotentials (version 5)
• PSF/ : standard set with only few elements in PSF format
• quantum-simulation.org/ :
  • hscv/ :
    • lda/ : HSCV LDA pseudopotentials
    • pbe/ : HSCV PBE pseudopotentials
  • sg15/ : SG15 PBE pseudopotentials ( M. Schlipf and F. Gygi, Optimization algorithm for the generation of ONCV pseudopotentials, Computer Physics Communications 196 36 (2015); )

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.

Pseudopotential generators

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

• APE
• opium
• FHI98PP