To generate the pseudopotentials of
ld1.x code of the Quantum ESPRESSO (QE) distribution (to compile it, type
make ld1 in the main QE directory).
Download from the pslibrary home page
pslibrary.version.tar.gz (the last stable version is
the file in a directory
and unpack it with the command:
tar -xzvf ./pslibrary.version.tar.gz
pslibrary.version, is created.
Enter in this directory
and write the path of the main QE directory in the file
To generate the
rel-pbe pseudopotentials for all elements
To generate the pseudopotential of one element, open
make_ps and substitute the string
'all' with the name of the element
'H.', etc.) before typing
./make_all_ps. To generate
the pseudopotentials for other functionals enter in the directory with the
functional name and type
The pseudopotentials are saved in the directory
dft is the functional name.
For more information see the
AAREADME file in the
Need help to choose the PP? Read here.