Quantum ESPRESSO

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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