The FPLO® package is a full-potential local-orbital minimum-basis code   to solve the Kohn-Sham equations on a regular lattice . The situation of a chemically disordered structure is covered by a CPA solver , relativistic effects can be treated in a related 4-component code , and the LSDA+U formalism is implemented .
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 300 atoms feasible on single-CPU machines and is a good starting point for approaches beyond standard DFT.
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Financial support by MPG, DFG, Humboldt-Foundation and BMBF is gratefully acknowledged.