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.