JUSTUS2/Software/Quantum ESPRESSO
| 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 | 1) P Giannozzi et al 2009 J. Phys.: Condens. Matter 21 395502 DOI: 10.1088/0953-8984/21/39/395502. 2) P Giannozzi et al 2017 J. Phys.: Condens. Matter 29 465901 DOI: 10.1088/1361-648X/aa8f79. 3) 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.
Usage
Loading the module
You can load the default version of Quantum ESPRESSO with the following command:
$ module load chem/quantum_espresso
The module will try to load all modules it needs to function (e.g., compiler, mpi, ...). If loading the module fails, check if you have already loaded one of those modules, but not in the version required by Quantum ESPRESSO.
If you wish to load another (older) version of Quantum ESPRESSO, you can do so using
$ module load chem/quantum_espresso/<version>
with <version> specifying the desired version.
Please cite Quantum ESPRESSO in your publications according to the references.
Useful links
- Documentation (english)
- Tutorial (english)
- Wikipedia article (english)
- Plugins for Quantum ESPRESSO (english)