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density functional theory 2 – convergence testing

Now it becomes practical. Which values should you take for a basis set size or for the k-point sampling? Are there good and bad choices? And what are the drawbacks? These documents guide you through the procedure for your preferred DFT code:

Remember you should always perform These convergence tests, whenever you start calculating a new type of crystal. This procedure guarantees you obtain numerically sound results, and not just some noise.

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