Introduction and Licensing
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
Quantum ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License.
Please visit the Quantum-espresso-webpage for complete information and documentation.
The following version 5.2 of Quantum-ESPRESSO is available on the SuperMUC and Linux-Cluster.
Before running Quantum-ESPRESSO job, please load the module environment appropriate first after login to the system via:
module load quantum-espresso
Serial and parallel execution of Quantum-ESPRESSO
After loading the module of Quantum-ESPRESSO, the directorie (pseudo) containing the needed pseudopotentials is in
and the executables files are in:
The sequential execution of Quantum-ESPRESSO (example for band-structure calculation) :
pw.x -np 1 / or bands.x inputfilename
Running parallel Q-ESPRESSO with script job on Linux-Cluster and SuperMUC-NG
#!/bin/bash #SBATCH -o /home/cluster/group/user/job_name.%j.out #SBATCH -D /home/cluster/group/user/job_name.%j.out #SBATCH -J <job_name> #SBATCH --get-user-env #SBATCH --clusters=mpp1 #SBATCH --ntasks=32 #SBATCH --mail-type=end #SBATCH --mail-user=<email_address>@<domain> #SBATCH --export=NONE