AB-INITIO OPTIMIZED PSEUDOPOTENTIAL CALCULATIONS OF MAGNETIC SYSTEMS

The structural and magnetic properties of ferromagnetic iron and nicke l are computed using a plane-wave basis set and the optimized pseudopo tentials to study the effectiveness of these methods for magnetic syst ems within the local-spin-density approximation. Although the pseudo w ave functions deviate significantly from the all-electron wave functio ns in the core region, the calculated structural and magnetic properti es are in excellent agreement with results obtained from all-electron calculations. The present results thus show that it is possible to app ly the optimized pseudopotentials to magnetic systems using the conven ient formalism of plane-wave basis sets.