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DFT calculations with Quantum ESPRESSO

By Janam Jhaveri1, Ravi Pramod Kumar Vedula1, Alejandro Strachan1, Benjamin P Haley1

1. Purdue University

DFT calculations of molecules and solids

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Version 2.9 - published on 24 Jun 2015

doi:10.4231/D3599Z291 cite this

This tool is closed source.

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Recent Questions (7)
813 How to include pseudo potentials in dftqe? How to make usage of parallel nodes?
Asked by penchalaiah.palla Open 0
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1357 Why are there only three components in the stress tensor?
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1645 raman calculation?
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1634 Cu simulation!
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1554 Is it possible to calculate phonon dispersion here?
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1214 Is there any way to have a full QE input parameters with this tool ?
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855 How to include spin-polarized calculation in dftqe with this tool?
Asked by Reza Sarhaddi Open 0, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.