Experiences from the DFT lecture tutorial 2018/2019/2020/2021
This is going to be a list of issues that were observed during the DFT lecture tutorial:
- Converging Si with a certain MT radius, then changing the radius and converging it again with the same cdn.hdf file yields a wrong ground state (energy). We have to check whether the change in the setup is detected in the cdn.hdf IO. If not the outcome is probably due to a missing adaption of the stepfunction required by the new setup.