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Revision as of 05:53, 27 August 2020
This tutorial explains how to calculate the X-ray absorption spectrum (XAS) of a given compound in particular the edge and near edge region. The respective spectroscopy is often called XANES (X-ray absorption near edge structure) or NEXAFS (near edge X-ray absorption fine structure).
This tutorial requires VASP 6.0 or higher.
The tutorial is made of the following parts: