Structural and electronic properties of semiconductors and metals: Difference between revisions
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Created page with " ==Structural and electronic properties of Diamond ==" |
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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. | |||
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 | |||
Revision as of 10:58, 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