Difference between revisions of "Structural and electronic properties of semiconductors and metals"
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==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. | + | IN this tutorial we will see how to setup a calculation and to get total energies using the PW code from the [https://www.quantum-espresso.org Quantum ESPRESSO] distribution. |
| + | |||
Some helpful conversions: | Some helpful conversions: | ||
| + | |||
1 bohr = 1 a.u. (atomic unit) = 0.529177249 angstroms. | 1 bohr = 1 a.u. (atomic unit) = 0.529177249 angstroms. | ||
| + | |||
1 Rydberg = 13.6056981 eV | 1 Rydberg = 13.6056981 eV | ||
| + | |||
1 eV =1.60217733 x 10-19 Joules | 1 eV =1.60217733 x 10-19 Joules | ||
Revision as of 12:59, 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