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deMon interface

Interface for DFT calculations in deMon2k program (free academic license).

Additional keywords can be added to the deMon.inp file using cuby keyword demon_keywords.

The interface supports calculations of:

that can include:


Running parallel deMon

When parallel calculation is requested, the demon executable is not called directly. Instead, a script setting up the environment and running deMon (config entry demon_script_mpi) should be provided by the user. Number of processors is passed as a first argument. Here is an example:

mpirun -np  -machinefile $HOSTFILE /somepath/deMon.mpi