I am currently training a force field using machine learning techniques. One way to test the performance of the ML model is to use the force field for a production run (= molecular dynamics) and taking snapshots. For each snapshot a single point calculation (=DFT) should be performed. Then energi...

Has anyone used the oncvpsp code to generate or modify a pseudo potential (pp) file in upf format? Here is the link to the code: oncvpsp I am trying to modify the LDA norm conserving pp for Ruthenium (an element I have come to despise!). All the newer pp files for it are generated with valence 16...