New PAW setups

Who: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 generator2.py and it is based on a new and more robust atomic solver: aeatom.py.