JUSTUS2/Software/Quantum ESPRESSO

The main documentation is available via module help chem/quantum_espresso on the cluster. Most software modules for applications provide working example batch scripts.

Description	Content
module load	chem/quantum_espresso/7.1
Availability	BwForCluster JUSTUS2
License	Open-source software, distributed under the GNU General Public License (GPL). More...
Citing	As described here
Links	Homepage | Documentation | Main Portal to Forum
Graphical Interface	No

1 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.

2 Availability

Quantum ESPRESSO is available on JUSTUS 2.

In order to check which versions of Quantum ESPRESSO are installed on the compute cluster, run the following command:

$ module avail chem/quantum_espresso

-----------------------------------------------------------/opt/bwhpc/common/modulefiles/Core ---------------------------------------------------------------
   chem/quantum_espresso/6.5    chem/quantum_espresso/6.7_openmp-5    chem/quantum_espresso/6.7    chem/quantum_espresso/7.0 (D)    chem/quantum_espresso/7.1

3 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.

4 Usage

4.1 Loading the module

The most preferable way to load Quantum Espresso (QE) is with the specific version included, i.e., 'module load chem/quantum_espresso/<version>'.

$ module load chem/quantum_espresso/7.1

The default version, which may change over time, can be loaded simply with the command 'module load chem/quantum_espresso'. The module includes the loading of all additional modules necessary for the proper functioning of the program, so there's no need to load additional modules separately. However, loading additional modules may be counterproductive.

4.2 Example Script

A working example of the submission script for a parallel QE job is available, after loading the module, at $ESPRESSO_EXA_DIR/slurm_quantum_espresso-example.sbatch file.

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