Difference between revisions of "Structural and electronic properties of semiconductors and metals"
Jump to navigation
Jump to search
| Line 11: | Line 11: | ||
1 eV =1.60217733 x 10-19 Joules | 1 eV =1.60217733 x 10-19 Joules | ||
| + | |||
| + | For all first-principles calculations, you must pay attention to two convergence parameters. The first one is the '''energy cutoff''', which is the max kinetic energy used in wave-function expansion. The second is the '''number of k-points''', which measures how well the continuous integral over the BZ is discretized. | ||
Revision as of 13:00, 1 December 2020
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
For all first-principles calculations, you must pay attention to two convergence parameters. The first one is the energy cutoff, which is the max kinetic energy used in wave-function expansion. The second is the number of k-points, which measures how well the continuous integral over the BZ is discretized.