psp-converter (upf to psp8)

A python script for converting pseudopotentials from upf to psp8. For more information about the upf and psp8 formats see 1, 2, and 3.

Usage

Download to_psp8.py into your working directory, and run

python to_psp8.py path/to/psp.upf

To convert multiple files, e.g. 3

python to_psp8.py path/to/psp1.upf path/to/psp2.upf path/to/psp3.upf

In a python script

import to_psp8
to_psp8.convert(path/to/psp.upf)

The converted output files are generated in the same directory as the corresponding input files and have the same names but psp8 file extension.

Requirements

• python 3.6 or higher
• numpy

Limitation

The current code does not support pseudopotentials with nonlinear core correction. This will be added.