Cross-posted on reddit/comp-chem.

I am trying to build my workflow of using DFT to predict properties of some materials, but I am not sure if I do it all right, so I think there might be some benchmark test cases for the DFT program, but it seems there are only some test cases for testing if the installation is right. I am not looking for a database of material properties, but a complete test case that includes every step of how to build the model.

My question is: Where should I find a benchmark test case of my workflow?

And if it is not possible to get a benchmark test case for all DFT programs, a test case just for VASP would be also helpful.


1 Answer 1


The perfect resource for this is John Kitchin's "Modeling Materials Using Density Functional Theory" ebook. There are numerous real examples using VASP (and the Atomic Simulation Environment) that you can use to confirm you are setting up your workflow correctly.


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