How to build PAW atomic datasets for ABINIT using USPP generator

Current version of USPP2PAW: v1.0.0
Produce XML-formatted datasets readable by ABINIT from version 7.6

Also produce datasets in ABINIT proprietary format (from ABINIT v5.4+)
See this note for use with older versions of ABINIT 

To obtain PAW atomic datasets we proceed as follows:
  • We patch USPP package in order to make it generate XML-formatted PAW datasets (according to specifications ) or in ABINIT proprietary format.
  • "Patched" USPP is directly useable with normal USPP input files.

1. What you need

We suppose for the following that the reader is familiar with the use of USPP package.
If not, first take at look at the complete USPP documentation.


2. Patching and compiling USPP


3. Generating a PAW atomic dataset for ABINIT


4. Additional remarks


5. References

[1]  Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism (local copy)
D. Vanderbilt, Phys. Rev. B 41 (Rapid Communications), 7892 (1990)

[2]  Implementation of Ultra-Soft Pseudopotentials in Ab-initio Molecular Dynamic" (local copy)
K. Laasonen, R. Car, C. Lee and D. Vanderbilt, Phys. Rev. B 43 (Rapid Communications), 6796 (1991)

[3]  From ultrasoft pseudopotentials to the projector augmented-wave method
G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999)

[4]  Real-space implementation of nonlocal pseudopotentials for 1st-principle total-energy calculations
R.D. King-Smith, M.C. Payne and J.S. Lin, Phys. Rev. B 44, 13063 (1991)

[5]  Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure
F. Jollet, F. Bottin, G. Zerah and X. Gonze, Comput. Mater. Sci. 42, 337 (2008)

6. Aknowledgements

We thank D.Vanderbilt for having given us the opportunity to use USPP software.

7. Contact

In case of problem or questions contact the authors:

Marc Torrent
Francois Jollet
Département de Physique Théorique et Appliquée
CEA-Bruyères-le-Châtel, France

Last modification: september 15, 2014
Webmaster (this page): M. Torrent