Introduction to Solid State theory, DFT and the APW-method - WIEN 2k
Introduction to Solid State theory, DFT and the APW-method - WIEN 2k
Introduction to Solid State theory, DFT and the APW-method - WIEN 2k
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Improved convergence of <strong>APW</strong>+loRepresentative Convergence:e.g. force (F y ) on oxygen in SESvs. # plane waves:• in L<strong>APW</strong> changes sign<strong>and</strong> converges slowly• in <strong>APW</strong>+lo betterconvergence• <strong>to</strong> same value as in L<strong>APW</strong>SESSES (sodium electro solodalite)K.Schwarz, P.Blaha, G.K.H.Madsen,Comp.Phys.Commun.147, 71-76 (2002)