Applications and Tools

FPLO

The FPLO® package is a full-potential local-orbital code to solve the Kohn-Sham equations on a regular lattice or with free boundary conditions (finite systems). Relativistic effects are treated either in a scalar-relativistic or a full  4-component formalism. Available functionals are LSDA, GGA (PBE 96) and LSDA/GGA+U. Orbital polarization correction can be applied.

To use FPLO on the HPC, you need to load the intel environment module:

module load intel

The FPLO library provides the following commands: