PSLIBRARY QUICK HELP




To generate the pseudopotentials of pslibrary you need the ld1.x code of the Quantum ESPRESSO (QE) distribution (to compile it, type ./configure and make ld1 in the main QE directory). In the pslibrary home page download pslibrary.version.tar.gz (the last stable version is 1.0.0). Put the file in a directory and unpack it:

tar -xzvf ./pslibrary.version.tar.gz

A directory, pslibrary.version, is created. Enter in this directory and write the path of the main QE directory in the file QE_path. To generate the pz, pbe, rel-pz, and rel-pbe pseudopotentials for all elements just type

./make_all_ps

To generate the pseudopotential of one element only, open the file make_ps and substitute the string 'all' with the name of the element ('Cu', 'H.', etc.) before typing ./make_all_ps. To generate the pseudopotentials for other functionals enter in the directory with the functional name and type

. ../make_ps

The pseudopotentials are saved in the directory dft/PSEUDOPOTENTIALS, where dft is the functional name. For more information see the AAREADME file in the pslibrary.version directory.

Need help to choose the PP? Read here.