The ARCHER2 Service is not yet available. This documentation is in development.
ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory.
Using ONETEP on ARCHER2¶
ONETEP is licensed software. Please see the ONETEP license page for details. Users who wish to access the ONETEP package should submit a request via SAFE.
Running parallel ONETEP jobs¶
ONETEP example scripts are pending
Hints and tips¶
ONETEP supports hybrid OpenMP / MPI parallelism. While it is not necessary to use OpenMP for very small calculations, for anything over a few hundred atoms it is highly advisable [citation required].
Relevant information on ONETEP compilation is pending