Espresso
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.
License
GNU General Public License
Usage
Upcoming modulesystem change alert!
Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.
You can test the new version now by adding a line
source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules
to your script before loading a module. Then, you can list all versions of espresso and load default version of espresso as
module avail espresso/ # list available modules module load espresso # load (default) module
If you wish to keep up to the current system, it is still possible. Simply list all modules by
module avail espresso
and choose explicit version you want to use.
Add one of modules by
module add MODULNAME
- qe-6.8
- qe_rism-6.7
- qe_rism-6.5
- qe-6.1.0_deb10_715-g3b2f53c9f_intel_mpi (intel mpi version)
- qe-6.1.0_deb10_715-g3b2f53c9f
- espresso-6.5
- espresso-6.3-ompi
- espresso-6.3-mpi
- espresso-6.3-impi (intel version including gipaw)
- espresso-5.4.0-mpi
- espresso-5.0-mpi (openmpi version)
- espresso-5.0
- espresso-4.3.1-mpich2
- espresso_md-4.1.4
- espresso_md-4.1.2
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.
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