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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:
- Energy
- Gradients
- Atomic charges
that can include:
- Ghost atoms
- Point charges
Keywords
- charge
- multiplicity
- functional
- basisset
- basisset_elements
- demon_basis_file
- auxiliary_basis
- demon_auxis_file
- scf_integrals
- scf_limit
- scf_cycles
- demon_cdf_limit
- start_from_previous
- levelshift
- demon_keywords
- atomic_charges_method
- parallel
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:
#!/bin/bash
mpirun -np -machinefile $HOSTFILE /somepath/deMon.mpi