FPLO

Abstract

"The FPLO package is a full-potential local-orbital minimum-basis code [1] [2] to solve the Kohn-Sham equations on a regular lattice [6]. The situation of a chemically disordered structure is covered by a CPA solver [3], relativistic effects can be treated in a related 4-component code [4], and the LSDA+U formalism is implemented [5].Much effort has been spent to achieve a level of numerical accuracy which is comparable to advanced full-potential LAPW implementations, though the basis set is considerably smaller. This makes highly accurate full-potential calculations for elementary cells of up to 100 atoms feasible on single-CPU machines and is a good starting point for approaches beyond standard DFT." - http://www.fplo.de/