Pseudopotential generation

This lesson shows how to generate pseudopotentials in a simple case (Si: norm-conserving with one channel per angular momentum).

Getting ready

  1. If for some reason the atomic code is not compiled, compile it following the instructions in the Installation section. We assume in the following that the executable of the atomic code, "ld1.x", is in "$espresso_dir/bin/ld1.x"
  2. A short introduction to pseudopotential theory can be found here
  3. Download the exercise file examples_pseudo.tgz in a directory of your choice. Uncompress and unpack the file and enter in the resulting directory:
            tar -zxvf examples_pseudo.tgz
            cd examples_pseudo/
            

Example of pseudopotential generation: Silicon