Quantum Chemistry and Materials Science

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Global optimization in combined DFT and Rw landscape

Here we will publish inputs and examples for combining DFT and PDF data in global structure optimization.
This page will be updated soon.

If you are interested in getting the input files for our work published in Advanced Materials, please contact Wilke Dononelli.

Below you can find the files used for doing a 2phase refinement in a DFT+PDF landscape for optimizing the structure of SnS2.

In order to run the code an existing installation of ASE, GPAW, Diffpy-CMI and GOFEE is needed. Python 3.7 and 3.8 should work.

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