I conduct my DFT calculations using the SIESTA DFT package. For this, I obtained the pseudopotentials from this site which says that they have obtained the data from the Abinit database. However I do not see any details on a specific article or pseudopotential version to be cited.

When writing a research article where these pseudopotentials have been used, how do I cite the origin of this data?

With previous work in classical molecular dynamics, I am used to specifying the author of the interatomic interaction method as well as the version of the potential used if it has been modified at a later stage. Does this not happen with DFT calculations? I have seen published research where no reference is made to the origin of the Pseudopotential data.

  • 1
    $\begingroup$ Abinit has a discussion forum, though it looks like it is rarely used. Some one here will hopefully know more about this than me, but if not, you could contact the Abinit developers directly and report back on what they want done to cite these pseudopotentials. They list contact info for questions here $\endgroup$
    – Tyberius
    Dec 24, 2021 at 16:26
  • $\begingroup$ Let me be very precise here. Please do not use the pseudo's from the linked site. They are generally bad and users have been using them without actually reading the warning messages. They are provided as sample input files for atom and for further fine-tuning. This is why we (the Siesta team) do not link to this site anymore. $\endgroup$
    – nickpapior
    Jan 3, 2022 at 8:04
  • $\begingroup$ @nickpapior thanks for the advice. Its good that you mentioned this at a fairly early stage of the study. I got the pseudos from another team who said that they obtained the original data from the linked site and then modified them. In any case, is there a way to validate these pseudos by comparing with published literature? $\endgroup$
    – PBH
    Jan 3, 2022 at 9:40
  • $\begingroup$ You have to carefully read the atom manual, and then test the pseudos in chemical environments that you know the results off. That could be against other codes, or based on your knowledge. In any case testing pseudo's is not my expertise area, I would suggest you add another question about testing pseudos. $\endgroup$
    – nickpapior
    Jan 4, 2022 at 10:03
  • $\begingroup$ @nickpapior thank you for the insight. $\endgroup$
    – PBH
    Jan 4, 2022 at 11:15

1 Answer 1


Other answers are most welcome, but here I will outline the process through which I went to find a reference that you can cite for a hydrogen pseudopotential. Hopefully this will help you find references for other other elements, and to dig deeper on your own in cases where references for these types of things seem harder to find.

I followed the URL in your question, and as you said, it lead to a link to the ABINIT database. From there I clicked the link that said "Atomic data / pseudopotentials", then the link that said "Recommended norm-conserving pseudo potentials" which got me to this page. By clicking the H in the first periodic table shown, I obtained a file called H.psp8 which says in a comment:

#While it is not required under the terms of the GNU GPL, it is
#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
#in any publication utilizing these pseudopotentials.

Therefore, for that specific norm-conserving pseudo-potential, you can cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013).

The numbers in there, such as -5.26468 don't show up in, for example, the PSF file that we get by clicking the H button directly on the site whose link you provided.

So if you want, you may have to apply similar techniques of digging into things in order to find a reference for the data in that PSF file. Also note though, that one of the ABINIT pages that I previously mentioned but for which I didn't yet provide a link (here it is) says:

"To use ABINIT in specific conditions it is recommended to produce your own atomic data sets.

This is the case, for example, if one wants to make simulations in specific thermodynamic conditions, or use specific exchange-correlation functionals, etc...

  1. Norm-conserving pseudo potential generators
  1. PAW atomic data file generators

If you follow that advice, you can generate your own data, and cite the program (from any one of the links in the quote directly above). Citing these programs seems a lot more straightforward than finding the citations for data given in databases that don't make it clear where they got the data (though generating one's own data is not the most convenient way to get a pseudopotential). While looking through all this, I've found some pesudopotential files in which there's no citation provided and not even anything close to a clue: this, along with the comment above by Hamann that says "While it is not required under the terms of the GNU GPL, it is suggested that you cite [...]" suggests that the authors of these pseudopotentials are not so fussed about getting citations for use of their pseudopotentials, and the lack of easily-accessible citation information given by SIESTA and ABINIT suggests that the "common practice" of citing this type of pseudopotential data is quite different from the common practice for citing basis sets, as you can see MOLPRO's equivalent online database for basis sets gives references, for example the cc-pVDZ basis set for hydrogen is here along with the literature citation:

"H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989)."

Note though, that even when using basis sets, a lot of people don't give citations for the original papers from which the basis set came, such as the Dunning paper mentioned directly above, but this is usually because they don't know any better. You are doing the right thing by trying to find citations for the pseudopotentials you're using.


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