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 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.
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 is being tested. Only a minor bug was found in the past two years in the GGA version, so it should be pretty much bug free by now.
Both versions 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 28/2/2001