Generation and testing of pseudopotentialsΒΆ

This tutorial covers a subject that used to be very important: one needed to carefully control the quality of the pseudopotentials used in a calculation. Nowadays, with the availability of databases of curated pseudopotentials, such as the Pseudo Dojo, the need to look under the hood is lessened (but has not disappeared completely!).

This module uses the ATOM program and its suite of tutorials. The ATOM package itself can be installed simply by executing:

git clone
cd atom-test
ln -sf arch.make.QuantumMobile arch.make # this step might vary

The documentation and tutorials can be accesed here. There is a lot to explore.