Espresso

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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 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-mpi (openmpi 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.

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

Program manager

meta@cesnet.cz

Homepage

http://www.quantum-espresso.org/