A Solver for the Kohn-Sham Equations on Regular Lattices


FPLO14.00 is a Computational Chemistry and Materials Science program designed to solve the Kohn-Sham Equations on regular lattice structures. The program uses a full-potential local-orbital minimum-basis approach to accomplish this. It also contains a CPA solver to handle disordered chemical structures as well as a set of codes to handle calculations involving relativistic effects.

Using FPLO14.00 on RCC Resources

Using FPLO on RCC resources requires the intel module. This can be loaded in the following manner.

module load intel

fplo14.00-49-x86_64 OPTIONS FILES