Pseudopotential

 

Pseudopotential programs maintained by José Luís Martins


During the course of my research, I and many others have developed computer codes for electronic structure calculations using density functional theory that may be of interest to the scientific community.

After many years the pseudopotential generation code was cleaned, modernized and put on github: https://github.com/jlm785/pseudopotential


Report to me any bugs or improvements you want to share, but I cannot help you with installation problems.

History: Sverre Froyen wrote in Berkeley a pseudopotential generation program that was latter modified by Norm Troullier. A new version with an option for GGA was developed with Carlos Balbas and José Soler. The old code has been stable for several years, so it was pretty much bug free.  In fact during the cleanup process only two bugs were found:  an array that was not big enough for actinides, and a mild inaccuracy in the solution of the relativistic radial equations.

The program allows you to construct the Troullier-Martins, and Kerker pseudopotentials. Only semi-relativistic effects are included. The effective potential is sphericaly averaged. You can get several flavours of the density functionals.  Besides my codes, the output may be used in SIESTA, PARSEC and Quantum Espresso.

In the new version, the testing of the pseudopotentials at the atomic level is much easier, and is even be performed without user input by default.

Basis sets for atomic calculations are now generated.

The October 2022 github version can be found here

The old code can be found here

Very old code can be found here

 


Anything for free does not have an warranty.

 

Revised 23 October 2023.

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