正规代理 wien2k软件教程之入门教程
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关 键 词：wien2k软件教程之入门教程
行 业：IT 软件 辅助设计
发布时间：2021-12-13
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The APW+lo method
Sjöstedt, Nordström and Singh (2000) have shown that the standard LAPW method with the additional constraint on the PWs of matching in value AND slope to the solution inside the sphere is not the most efficient way to linearize Slater's APW method. It can be made much more efficient when one uses the standard APW basis, but of course with ul(r,El) at a fixed energy El in order to keep the linear eigenvalue problem. One then adds a new local orbital (lo) to have enough variational flexibility in the radial basisfunctions:
A very recent extensive overview is given in:
WIEN2k: An APW+lo program for calculating the properties of solids.
P. Blaha, K.Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen and L.D. Marks,
J. Chem. Phys. 152, 074101 (2020)
The solutions to the Kohn-Sham equations are expanded in this combined basis set of LAPW's according to the linear variation method
This adaptation is achieved by dividing the unit cell into (I) non-overlapping atomic spheres (centered at the atomic sites) and (II) an interstitial region. In the two types of regions different basis sets are used:
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