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Quantum ESPRESSO: Difference between revisions
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== Introduction == | == Introduction == <!--T:1--> | ||
"Quantum ESPRESSO is an integrated suite of Open-Source 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 is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials." | ||
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"Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. 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." (Description from [http://www.quantum-espresso.org/ Quantum ESPRESSO web site]). | "Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. 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." (Description from [http://www.quantum-espresso.org/ Quantum ESPRESSO web site]). | ||
== Running Quantum ESPRESSO == | == Running Quantum ESPRESSO == <!--T:3--> | ||
Use [[Utiliser des modules/en|modules]] to choose a version. You can see available versions with <code>module avail quantumespresso</code> or <code>module spider quantumespresso</code>, and load one with (for example), <code>module load quantumespresso/6.1</code>. | Use [[Utiliser des modules/en|modules]] to choose a version. You can see available versions with <code>module avail quantumespresso</code> or <code>module spider quantumespresso</code>, and load one with (for example), <code>module load quantumespresso/6.1</code>. | ||
=== Example job === | === Example job === <!--T:4--> | ||
{{File | {{File | ||
|name=qe_ex1.sh | |name=qe_ex1.sh | ||
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on parallelism in Quantum ESPRESSO. | on parallelism in Quantum ESPRESSO. | ||
=== Pseudopotentials === | === Pseudopotentials === <!--T:5--> | ||
There is not currently a system-wide repository of pseudopotentials for Quantum ESPRESSO. | There is not currently a system-wide repository of pseudopotentials for Quantum ESPRESSO. | ||
You must find or create and store your own pseudopotential files. | You must find or create and store your own pseudopotential files. | ||
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