Prepare run.py files for transport calculations of AMSET
- Have the input calculated properties ready, set in the folder tree of:
- Band gap:
densekp/material_folder/ - Elastic tensor:
elastic/material_folder/ - Electronic dielectric constant:
dielectric_electronic/material_folder/ - Ionic dielectric constant:
dielectric_ionic/material_folder/ - Effective phonon frequency:
phonon_frequency/material_folder/ - AMSET run set-up:
amset/material_folder
- For each material, copy `run_automate.py' to 'amset/material_folder'
- Run AMSET calculations:
python run_automate.py