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 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

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 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

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

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.

4.2 Program Binaries

All binaries of the Quantum ESPRESSO software package are located in the directory $ESPRESSO_BIN_DIR.

4.3 Hints for using Quantum ESPRESSO

4.3.1 Input Files

For information about how to construct input files for Quantum ESPRESSO, please consult the documentation.

4.3.2 Disk Usage

Please change to a local directory or to your local workspace (preferred) before starting your calculations.

5 Examples

As with all processes that require more than a few minutes to run, non-trivial compute jobs must be submitted to the cluster queuing system.

Example scripts are available in the directory $ESPRESSO_EXA_DIR:

$ module show chem/quantum_espresso         # show environment variables, which will be available after 'module load'
$ module load chem/quantum_espresso         # load module
$ ls $ESPRESSO_EXA_DIR                      # show content of directory $ESPRESSO_EXA_DIR

Run several example jobs on JUSTUS 2:

$ module load chem/quantum_espresso                     # load module
$ WORKSPACE=`ws_allocate quantum_espresso 3`            # allocate workspace
$ cd $WORKSPACE                                         # change to workspace
$ cp -a $ESPRESSO_HOME/bwhpc-examples .                 # copy example files to workspace
$ cd bwhpc-examples                                     # change to test directory
$ sbatch bwforcluster-quantum_espresso-example.sbatch   # submit job
$ squeue                                                # obtain JOBID
$ scontrol show job <JOBID>                             # check state of job
$ ls                                                    # when job finishes the results will be visible in this directory

6 Useful links