Structural and electronic properties of semiconductors and metals

Structural and electronic properties of Diamond

IN this tutorial we will see how to setup a calculation and to get total energies using the PW code from the Quantum ESPRESSO distribution.

Some helpful conversions:

1 bohr = 1 a.u. (atomic unit) = 0.529177249 angstroms.

1 Rydberg = 13.6056981 eV

1 eV =1.60217733 x 10-19 Joules