Material Science, Physics, Band Structure, Quantum Espresso, Density Functional Theory.
https://www.quantum-espresso.org/Doc/INPUT_PW.html. References P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009). P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017). Quantum Espresso URL: http://www.quantum-espresso.org. NERSC for supercomputing resources: