Total energy and the band structure of Si, Al, Cu & Ni using Quantum Espresso
This example shows how to use pw.x to calculate the total energy and the band structure of four simple systems: Si, Al, Cu, Ni .
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Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes. The Quantum ESPRESSO distribution consists of a “historical” core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components.
Using Quantum Espresso on Kogence
For more details see Quantum Espresso .
Following are some related models available for cloning/copying by anyone:
- Total energy and the band structure of Si, Al, Cu & Ni using Quantum Espresso
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