PseudopotentialSet
PseudopotentialSet
Section System::Species
Type integer
Default standard
Selects the set of pseudopotentials used by default for species
not defined in the Species block.
These sets of pseudopotentials come from different sources. Octopus developers have not validated them. We include them with the code for convenience of the users, but you are expected to check the quality and suitability of the pseudopotential for your application.
Options:
- none:
Do not load any pseudopotential by default. All species must be
specified in the Species block.
- standard:
The standard set of Octopus that provides LDA pseudopotentials
in the PSF format for some elements: H, Li, C, N, O, Na, Si, S, Ti, Se, Cd.
- sg15:
The set of Optimized Norm-Conserving Vanderbilt
PBE pseudopotentials. Ref: M. Schlipf and F. Gygi, Comp. Phys. Commun. 196, 36 (2015).
This set provides pseudopotentials for elements up to Z = 83
(Bi), excluding Lanthanides.
- hgh_lda:
The set of Hartwigsen-Goedecker-Hutter LDA pseudopotentials for elements from H to Rn.
Ref: C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998).
- hgh_lda_sc:
The semicore set of Hartwigsen-Goedecker-Hutter LDA pseudopotentials.
Ref: C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998).
- hscv_lda:
The set of Hamann-Schlueter-Chiang-Vanderbilt (HSCV) potentials
for LDA exchange and correlation downloaded from http://fpmd.ucdavis.edu/potentials/index.htm.
These pseudopotentials were originally intended for the QBox
code. They were generated using the method of Hamann, Schluter
and Chiang. Ref: D. Vanderbilt, Phys. Rev. B 32, 8412 (1985).
Warning from the original site: The potentials provided in this
site are distributed without warranty. In most cases,
potentials were not tested. Potentials should be thoroughly
tested before being used in simulations.
- hscv_pbe:
PBE version of the HSCV pseudopotentials. Check the
documentation of the option hscv_lda for details and warnings.
- pseudodojo_pbe:
PBE version of the pseudopotentials of http://pseudo-dojo.org. Version 0.4.
- pseudodojo_pbe_stringent:
High-accuracy PBE version of the pseudopotentials of http://pseudo-dojo.org. Version 0.4.
- pseudodojo_lda:
LDA pseudopotentials of http://pseudo-dojo.org. Version 0.4.
- pseudodojo_lda_stringent:
High-accuracy LDA pseudopotentials of http://pseudo-dojo.org. Version 0.4.
- pseudodojo_pbesol:
PBEsol version of the pseudopotentials of http://pseudo-dojo.org. Version 0.3.
- pseudodojo_pbesol_stringent:
High-accuracy PBEsol version of the pseudopotentials of http://pseudo-dojo.org. Version 0.4.