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deMon interface

Difference between revisions from 2010/12/03 10:39 and 2010/12/02 15:17.
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:
* Energy
* Gradients
* Atomic charges
that can include:
* Ghost atoms
* Point charges

!Applicable keywords

!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}}