Espresso
Obsah
Description
Quantum espresso 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.
Availability
Version 4.3.1, 5.0, 5.4.0
Use
Add one of modules by
module add MODULNAME
- espresso-5.4.0-mpi
- espresso-5.0
- espresso-5.0-thread (openmp version)
- espresso-5.0-mpi (openmpi version)
- espresso-4.3.1-thread (openmp version)
- espresso-4.3.1-mpi (openmpi version)
- espresso-4.3.1-mpich2 (mpich2 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
For testing examples e.g. in /software/espresso-5.0/single/PW/example is necessary in file run_example to change path for environmental_variables e.g. to /software/espresso-5.0/single/environmental_variables.
Module gipaw is working only in 4.3.1 thread and mpich2 versions.
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).
Documentation
http://www.quantum-espresso.org/?page_id=40
Licence
GNU General Public License
Supported platforms
amd64
