- Description
- Quantum ESPRESSO (QE) 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.
- Modulefile
espresso- Documentation
- Quantum ESPRESSO Homepage
- Pseudo-potentials
- The pseudo potentials downloaded from the developer's website are available in the standard location
$ESPRESSO/pseudo
- vdW-DF kernel
- The vdW kernel file is
$ESPRESSO/pseudo/vdW_kernel_table
- Usage
- Here is an example of a submission script running QE 5.1.1 in a serial mode:
#$ -cwd
#$ -j yes
#$ -l h_rt=01:00:00
module purge
module load intel openmpi/intel
module load espresso/5.1.1
pw.x -nband 1 -ntg 1 -in file.in
- Here is an example of a submission script running QE 5.1.1 in parallel:
#$ -cwd
#$ -j yes
#$ -l h_rt=01:00:00
#$ -pe ompi* 4
module purge
module load intel openmpi/intel
module load espresso/5.1.1
mpirun pw.x -nband 1 -ntg 1 -in file.in