Structural and electronic properties of semiconductors and metals

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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

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