JUSTUS2/Software/Quantum ESPRESSO: Difference between revisions
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| <small>P Giannozzi et al 2009 J. Phys.: Condens. Matter 21 395502<br>DOI: 10.1088/0953-8984/21/39/395502.<br>P Giannozzi et al 2017 J. Phys.: Condens. Matter 29 465901<br>DOI: 10.1088/1361-648X/aa8f79.<br>P Giannozzi et al 2020 J. Chem. Phys. 152 154105<br>DOI: 10.1063/5.0005082.</small> |
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Revision as of 12:20, 23 April 2021
| Description | Content |
|---|---|
| module load | chem/quantum_espresso |
| Availability | BwForCluster_Chemistry | BwForCluster_JUSTUS_2 |
| License | Open-source software, distributed under the GNU General Public License (GPL). More... |
| Citing | P Giannozzi et al 2009 J. Phys.: Condens. Matter 21 395502 DOI: 10.1088/0953-8984/21/39/395502. P Giannozzi et al 2017 J. Phys.: Condens. Matter 29 465901 DOI: 10.1088/1361-648X/aa8f79. P Giannozzi et al 2020 J. Chem. Phys. 152 154105 DOI: 10.1063/5.0005082. |
| Links | Homepage | Documentation |
| Graphical Interface | No |
| Plugins | EPW |
Description
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.
Availability
Quantum ESPRESSO is available on selected bwHPC-Clusters. A complete list of versions currently installed on the bwHPC-Clusters can be obtained from the Cluster Information System (CIS).
In order to check which versions of Quantum ESPRESSO are installed on the compute cluster, run the following command:
$ module avail chem/quantum_espresso
License
Quantum ESPRESSO is free, open-source software released under the GNU General Public License (GPL). Anyone interested in using the Quantum ESPRESSO program suite must read the conditions described in its manifesto.