JUSTUS2/Software/Quantum ESPRESSO

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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 Paolo 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.