Introduction to Solid State theory, DFT and the APW-method - WIEN 2k

APW Augmented Plane Wave methodThe unit cell is partitioned into:atomic spheresInterstitial regionunit cellR mtr IPW:Basis set: i( k K ). reAtomic partial wavesmA( r, ) Y( rˆK mum)joinPWsatomicPlane Waves(PWs)u l (r,) are the numerical solutionsof the radial Schrödinger equationin a given spherical potentialfor a particular energy A lm K coefficients for matching the PW