Quantum ESPRESSO

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.

Installed Versions

The following version 6.7 of Quantum-ESPRESSO is available on the SuperMUC and Linux-Cluster.

Usage

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

echo $QESPRESSO_PSEUDO

and the executables files are in:

echo $QESPRESSO_BIN

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

Linux-Cluster (CM4)
SuperMUC-NG
#!/bin/bash
#SBATCH -o ./%x.%j.%N.out
#SBATCH -D ./
#SBATCH -J <job_name>
#SBATCH --get-user-env
#SBATCH --clusters=cm4 
#SBATCH --partition=cm4_tiny 
#SBATCH --nodes=1 
#SBATCH --ntasks-per-node=1 
#SBATCH --cpus-per-task=112
#SBATCH --export=NONE
#SBATCH --time=24:00:00 
module load slurm_setup
cd mydire <link to your input>
module load quantum-espresso
mpiexec -n 8 pw.x 
#/ or bands.x my-job.inpor srun -n 8 -i my-job.inp pw.x
#!/bin/bash 
# Job Name and Files (also --job-name) 
#SBATCH -J jobname
#Output and error (also --output, --error): 
#SBATCH -o ./%x.%j.out 
#SBATCH -e ./%x.%j.err 
#Initial working directory (also --chdir): 
#SBATCH -D ./
# Wall clock limit: 
#SBATCH --time=24:00:00
#SBATCH --no-requeue
#Setup of execution environment
#SBATCH --export=NONE 
#SBATCH --get-user-env
#SBATCH --account=insert your_projectID_here
#SBATCH --partition=insert test, micro, general, large or fat 

module load slurm_setup
cd mydire <link to your input> 
module load quantum-espresso  

mpiexec -n 8 pw.x / or bands.x my-job.inp


Dokumentation