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With the aim to get an insight in the origin of differences in the earlierreported calculation results for KNbO3 and to test the recently proposedimplementation of the FP-LMTO method by Methfessel and van Schilfgaarde, weperform a comparative study of the ferroelectric instability in KNbO3 byFP-LMTO and LAPW methods. It is shown that a high precision in the descriptionof the charge density variations over the interstitial region in perovskitematerials is essential; the technical limitations of the accuracy ofcharge-density description apparently accounted for previously reported slightdisagreement with the LAPW results. With more accurate description of thecharge density by sufficiently fine real-space grid, the results obtained byboth methods became almost identical.  In order to extract additional information (beyond the harmonicapproximation) from the total energy fit obtainable in total-energycalculations, a scheme is proposed to solve the multidimensional vibrationalSchroedinger equation in the model of non-interacting anharmonic oscillatorsvia the expansion in hyperspherical harmonics.Comment: 11 pages, 2 figures, uses aipproc.sty. Presented at the Fifth  Williamsburg Workshop on First-Principles Calculations for Ferroelectric

LAPW vs. LMTO full-potential simulations and anharmonic dynamics of KNbO[sub 3]