New PAW setups


Marcin and Jens Jørgen

The goal is to produce new PAW setup for all elements. Compared to our old collection of PAW setups we will focus on:

  • higher accuracy - more semi-core states might be added

  • reduced eggbox error

  • faster convergence of energy with number of grid-points - if possible

  • tesing the setups more carfully against a bigger set of all-electron results

The code is in and it is based on a new and more robust atomic solver: