Structural and electronic properties of semiconductors and metals
Revision as of 12:59, 1 December 2020 by Daniele Varsano (talk | contribs) (→Structural and electronic properties of Diamond)
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