Quantum Espresso

Warning

Due to historical reasons, there are three different modulenames under which Quantum Espresso versions can be found.

    module avail espresso/     # older versions
    module avail qe/           # older versions
    module avail qe_rism/      # latest version

Quantum espresso is an integrated suite of spensource computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.

Usage

Parallel version

In the case of using mpi version, add explicitly mpi modul after adding of espresso, e.g. for espresso/5.0-mpi

module add espresso/5.0-mpi

and run (MPI version)

mpiexec pw.x

Example run

For testing examples e.g. in /software/espresso-5.0/single/PW/example it is necessary to change path in file run_example for environmental_variables e.g. to /software/espresso-5.0/single/environmental_variables.

Van der Waals kernel table

If your run assumes vdW_kernel_table, you can generate it by

generate_vdW_kernel_table.x

than you should copy it into $PSEUDO_DIR (folder that is set after adding of module).