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 2.9.2 - published on 24 Mar 2016

doi:10.4231/D3R20RX6R cite this

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1766 How do I upload open shell molecules with multiplicity?
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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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1357 Why are there only three components in the stress tensor?
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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?
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813 How to include pseudo potentials in dftqe? How to make usage of parallel nodes?
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