http://www.quantum-espresso.org/

Quantum Espresso (QE) is a plane wave DFT code, and is available on C3SE machines. This program requires the use of one input file, containing all important electronic information (cutoffs, number of steps, type of calculation, etc). Additionally, the pseudopotential files for each element in the calculation must be present, and pointed to in the input file. These files may be downloaded here.