I aim to do a plane-wave calculation after computing pseudopotentials. There are many ways to build pseudopotentials and each of them have their set of parameters.

What is the relevant piece of information to save and its format for a plane-wave calculation?


1 Answer 1


One common format to save pseudopotentials is the Unified Pseudopotential Format (UPF) used by Quantum ESPRESSO, but also supported e.g. by CASTEP, CP2K, etc.

P.S. While the creation of pseudopotentials is becoming more standardized and automated, it still requires expertise and extensive validation (e.g. see the SSSP effort for an extensive validation of pseudopotentials for Quantum ESPRESSO).

If you are just starting out with density functional theory calculations, I would suggest to start with an existing, tested pseudopotential and only venture into building your own if necessary for your application.


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