Quantum ESPRESSO

Description

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

User instructions

Quantum ESPRESSO is available via the modules system. Load the appropriate module to add the suite of codes to your environment:

$ module load espresso/6.1

Extensive documentation can be found at the Quantum ESPRESSO website.

Source

http://www.quantum-espresso.org

License

GNU General Public License.

Admin notes

$ module load intel mkl openmpi
$ ./configure --prefix=/common/debian/8.1/MPI/intel/2017.4/openmpi/2.1/espresso/espresso-6.1
$ make all
$ (cd PW/tests/ && ./check_pw.x.j)
$ (cd CPV/tests/ && ./check_cp.x.j)
$ make install