Hello everyone,
I'm evaluating the possibility to get CASTEP for a project task.
I'd like to use CASTEP for non-local functional calculations (in particular with HSE06 functional).
My typical target system consists of a crystal with unit cell containing from 10 to 100 atoms (oxygen + alkaline cations + transition metals), and I would use many k-points.
I can run the job on a cluster each node equipped with INTEL Skylake 8160 CPUs and 192 GB RAM.
I know the high computational cost of non-local functionals, so I would like to understand if the calculation is feasible or not in a typical run long 24/48 hours.
I wonder if benchmarks and scaling of the CASTEP non-local functional calculations with MPI parallelism are available somewhere.
Any help is very appreciated.