Pseudopotentials

Generation of pseudopotentials

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!. Thus, we might need to use the ATOM program to generate our own pseudos.

The ATOM package itself can be installed simply by executing:

git clone https://gitlab.com/garalb/atom-test
cd atom-test
ln -sf arch.make.QuantumMobile arch.make # this step might vary
make

The documentation and tutorials can be accesed here.