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Computational Materials Toolkit

AMSET parser

Prepare run.py files for transport calculations of AMSET

  1. 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
  1. For each material, copy `run_automate.py' to 'amset/material_folder'
  2. Run AMSET calculations: python run_automate.py

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