software tools to generate multiple input files
Posted: Tue Apr 03, 2012 12:37 pm
dear VASP users,
our research group is looking forward to calculating lattice-energies for small-molecule crystals with DFT-D (DFT-dispersion corrected) methods with VASP. We use a force-field method to preoptimize our structures within rigid lattice parameters. Then we export them from the force-field software in any common crystallographic format, e.g. .cif, .res, .ins etc..
Here come the questions:
Does anybody know and / or use a tool which allows automated generation of VASP input files for DFT-D lattice-energy calculations from any structure files?
If there isn't such a software for sets of structures, maybe there is a tool to do it for each structure once? And maybe a spell-check and synthax-check?
our research group is looking forward to calculating lattice-energies for small-molecule crystals with DFT-D (DFT-dispersion corrected) methods with VASP. We use a force-field method to preoptimize our structures within rigid lattice parameters. Then we export them from the force-field software in any common crystallographic format, e.g. .cif, .res, .ins etc..
Here come the questions:
Does anybody know and / or use a tool which allows automated generation of VASP input files for DFT-D lattice-energy calculations from any structure files?
If there isn't such a software for sets of structures, maybe there is a tool to do it for each structure once? And maybe a spell-check and synthax-check?