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.

The programs that are available from these links are copyrighted by their several authors. They can be used for research at Universities and other non-profit institutions. Read the copyright file in the distribution. The programs are in the tar/gzip format and with a makefile to help the compilation. Ask your local guru how to install them.


To download the latest version of the program click on the link at the bottom of this page



Anything for free does not have an warranty.



BUG If you generate the pseudopotential from an ionized configuration, you will get a wrong KB operator with kbconv if you are using version 5.67 or earlier.


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 code has been stable for several years, so it should be pretty much bug free by now.

The program allows you to construct the Troullier-Martins, Hamann-Schluter-Chiang, and Kerker pseudopotentials. Only semi-relativistic effects are included. The effective potential is sphericaly averaged. You can get several flavours of the density functionals.

For an old version of the program (circa 1997) click on the link at the bottom of the page.

Link for Vanderbilts's ultra-soft pseudopotential.

Revised 18 February 2019