S. Cottenier

The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy

p. 7 / http://www.cecam.org/workshop-4-717.html?presentation_id=8415
Invited talk

Conference / event / venue 

(presenting author K. Lejaeghere), CECAM Workshop on Validation and Verification in Electronic-Structure calculations: state of the art and perspectives
Lausanne, Switzerland
Wednesday, 5 September, 2012 to Friday, 7 September, 2012

Comparing Solid State DFT Codes, Basis Sets and Potentials

This web page offers all necessary information to determine the Δ-value between two solid state DFT codes within the PBE formalism. Δ is defined as the root-mean-square energy difference between the equations of state of the two codes, averaged over all crystals in a purely elemental benchmark set. This quantity can act as an accuracy-based guideline when selecting a solid state DFT code for a specific task. A README has been provided in the zip-file (see below), as well as the required input and script files.

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