Difference between revisions of "JUSTUS2/Software/Quantum ESPRESSO"
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= Description = |
= Description = |
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| + | '''Quantum ESPRESSO''' is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. |
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| + | = Availability = |
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| + | Quantum ESPRESSO is available on selected bwHPC-Clusters. A complete list of versions currently installed on the bwHPC-Clusters can be obtained from the [https://www.bwhpc.de/software.html Cluster Information System (CIS)]. |
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| + | In order to check which versions of Quantum ESPRESSO are installed on the compute cluster, run the following command: |
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| + | <pre> |
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| + | $ module avail chem/quantum_espresso |
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| + | </pre> |
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Revision as of 12:06, 23 April 2021
| Description | Content |
|---|---|
| module load | chem/qe |
| Availability | BwForCluster_Chemistry | BwForCluster_JUSTUS_2 |
| License | Open-source software, distributed under the GNU General Public License (GPL). More... |
| Citing | Paolo Giannozzi et al 2009 J. Phys.: Condens. Matter 21 395502 DOI: 10.1088/0953-8984/21/39/395502. |
| Links | Homepage | Documentation |
| Graphical Interface | No |
| Plugins | EPW |
1 Description
Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
2 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
