A generalization of the augmented plane wave method: II

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, , Citation L G Ferreira et al 1975 J. Phys. C: Solid State Phys. 8 992 DOI 10.1088/0022-3719/8/7/015

0022-3719/8/7/992

Abstract

For pt.I, see abstr. A44813 of 1974. The generalization of the augmented plane wave (APW) method, made by Ferreira et al. is re-examined, and its consequences fully explored. The authors show that, among the possible values for lambda , the parameter of the generalized method lambda =0 which corresponds to the standard APW, is usually the best choice. Furthermore, it is shown that the results for lambda = infinity , when compared with those of lambda =0 (standard APW), can be used to estimate the quality of the calculation and the degree of convergence.

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10.1088/0022-3719/8/7/015