If you are a NERSC user, I will be happy to help you to run the PEtot package.

If you are not a NERSC user, I may only be available for limited support, especially if you don't know the basics of a planewave LDA calculation. However, I will be happy to hear your comments, and reports of any bugs of the program. If you think some simple additional function can make the program much more useful, please let me know. You can also send me an email, give me your email address. So, if there will be new versions of the code, I can inform you. I am planning to add the PAW pseudopotential method to the code, so it can cut down the Ecut.

----Lin-Wang Wang, March 29, 2001

Reported bugs

1. For the package downloaded before July 6, 2001, there was a bug in the pseudopotential generator PSEUDO. This bug was only related to pseudopotential with nonlinear core correction (using option: "pe" instead of "pg" in atom.input). The bug was in subroutine: PSEUDO/gen_vwr.f. Basically, the core correction charge in vwr.atom was a factor of 2 too large. This is now corrected in the current PEtot package.------ July 6, 2001.