Calculation of the thermoelectric transport properties of silicon using Quantum Espresso and BoltzTraP code.
Link for BoltzTrap code: https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap/
Path for pseudo-potential file: https://www.materialscloud.org/discover/sssp/table/precision You have to get proper pseudopotential file according to your requirement. For this example, you can download the pseudopotential file from the above link.
You have to follow the instructions given in README file to run the code.
References:
- Madsen, G. K. H.*; Singh, D. J. Comput. Phys. Commun. 2006 175, 67 (BoltzTrap)