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Note that you cannot use normal CSC modules if you are using the JCHEM software package. If you want to use the normal CSC modules, just comment the two lines added to .bashrc and log in again.

5) When submitting jobs at Puhti, you need to use SLURM parameter --account=<projectID> as follows:

jsub --account=project_2001559 -np 12 -q small -t 60 cry si_cF8_alpha_pbe0_tzvpp.d12

Other parameters are the same as described elsewhere in the guide. A list of the available partitions can be found from the CSC user guide.

IMPORTANT information for MPPcrystal jobs on Puhti

MPPcrystal jobs on Puhti MUST use the standard diagonalization method. So, the final block of the input section must include the following keywords:

MPP
STDIAG

Hopefully the divide-and-conquer diagonalization will work after some updates to the MPI libraries.