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DFT calculations with Quantum ESPRESSO

DFT calculations of molecules and solids

Launch Tool

This tool version is unpublished and cannot be run. If you would like to have this version staged, you can put a request through HUB Support.

Archive Version 2.1
Published on 14 Feb 2011
Latest version: 2.8. All versions

doi:10.4231/D3KD1QK3P cite this

This tool is closed source.

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Tools

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Abstract

This tool enables nanoHUB users to run quantum ESPRESSO, a powerful electronic structure code.

Users can perform total energy calculations, energy minimization to predict structures, obtain the Kohn-Sham band structure of periodic systems as well as phonons.

Version 2 includes: – Energy evolution plots – SCF output – Cell and force relax – Output of Stress and forces – Simultaneous bandstructure and phonon calculations

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