Login Logout Register Discuss Discuss Edit Edit
Jump to: navigation, search

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 .

Model File Tree

Software Used

Quantum Espresso

QuantumEspressoLogo.jpg

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

To see detailed step-by-step instructions on how to use Quantum Espresso on Kogence free cloud supercomputing platform [click here].

For more details see Quantum Espresso .

Related Models

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

Click on the category links at the bottom of this page to navigate to a full list of simulation models in similar subject area or similar computational methodology.


Model New Results