Instability of the OPW Method in Relation to the Error in Core Eigenvalues

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Abstract
The influence of error in core eigenvalues on valence and conduction eigenvalues calculated by the OPW method is investigated. The general consideration is illustrated by a calculation of a silicon crystal. It is shown that due to the tendency of the determinant of the non‐orthogonality matrix to zero, a small error in core eigenvalues may cause large changes in the valence and conduction eigenvalues. Suggestions are given on how to reduce the influence of this drawback of the OPW method on the energy band calculations.

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