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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.


Version 5.0, 5.4.0, 4.3.1


Add one of modules by

module add MODULNAME
  • espresso-5.4.0-mpi
  • espresso-5.0
  • espresso-5.0-mpi (openmpi version)
  • espresso-4.3.1-mpich2

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


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



GNU General Public License

Program manager Dobrý den, nebylo by možné nainstalovat současnou verzi Quantum Espresso 6.3. Byla by to velká pomoc těm, kdo nemají přístup k programu VASP. S pozdravem Jiří Kaňka, ÚFE AV ČR