Pseudopotential programs maintained by José Luís Martins

During the course of my research, I developed, with the collaboration of many colleagues, computer codes for electronic structure calculations using density functional theory that may be of interest to the scientific comunity.

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 here

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 instalation problems.

Sverre Froyen wrote in Berkeley a pseudopotential generation program that was latter modified by Norm Troullier. It has been used by so many people that it should be mostly bug free. A new version with an option for GGA was written in 1996 (Carlos Balbas and Jose Soler). The part of the code that writes the pseudopotential files was cleaned up, adding a few more output formats, including siesta and parsec codes. The plotting programs were cleaned and modernized in 2012.

The conversion to the Kleinman and Bylander format was rewritten in 2011. So it is the least time tested part of the code...

The codes allow 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.

Modifications to this program are kept to a minimum to avoid introducing bugs. If you are paranoid you should run an old version, whose bugs are known, or to compare with the newer versions. For an old version of the program (circa 1997) click here. For a recent vintage (circa 2008) click here.

Revised 18/9/2014