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. In addition, the code comparison database has been implemented in ASE. Further information and a discussion of results can be found in the following papers:
To continue reading click on the link below:
https://molmod.ugent.be/deltacodesdft
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