I have been using BoltzTraP with Quantum Espresso for calculating transport properties (conductivity, thermal conductivity/ Seebeck coefficient), but result is too high with the following procedure:
1. vc-relax 2. scf 3.nscf 4. BoltzTraP code
I heard there is a code called ab initio Model for Mobility and Seebeck coefficient using Boltzmann Transport (aMoBT) that works with Quantum Espresso that can calculate transport properties as well.
Please who every with the code should guide me.
Regards
ADEWALe Akeem Adekunle
PhD Candidate
Universiti Malaysia Perlis