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).