# Tag Info

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The Augmented Plane Wave (APW) method, and by extension Linearly-Augmented Plane Wave method are both generalizations of the Muffin Tin Approximation. In both the APW and LAPW methods, the potential $V(r)$ is defined as a piecewise function [1] with a single parameter: the muffin-tin radius $r_\mathrm{MT}$.  V(r) = % \begin{cases} \sum_{lm} V_{lm} (r) Y_{...

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Partial answer, somewhat link-only... The website of Prof. Michel A. Van Hove, Emeritus Chair Professor in Physics and Ex-Director, Institute of Computational and Theoretical Studies, Hong Kong Baptist University is http://www.icts.hkbu.edu.hk/vanhove/#Download_software There you can see links to many LEED simulation packages. See also publications Professor ...

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I have done computational fitting of LEED-IV in the past using an older code and, yes, you are correct. You can do these optimizations on a workstation now for small systems, although I don't recommend it. I ended up doing most of the calculations on a high-performance computer anyway (and you will do that as well for such a large system). For the system ...

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I tried to answer the question in the github issue github.com/pyxem/diffsims/issues/176 Answer: The reason it doesn't work is that the calibration parameter of the diffraction pattern is not set. A diffraction pattern in diffsims is represented by a list of (x, y) coordinates in projected reciprocal space, and an associated intensities I. Together they ...

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