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?
software tools to generate multiple input files
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Jaroslav Teteruk
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software tools to generate multiple input files
Last edited by Jaroslav Teteruk on Tue Apr 03, 2012 12:37 pm, edited 1 time in total.
Goethe University Frankfurt
Institute of Analytical and Inorganic Chemistry
Institute of Analytical and Inorganic Chemistry
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kelum
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software tools to generate multiple input files
You can check openbabel (http://sourceforge.net/projects/openbabel/), the cvs version (not the 2.3.1 release) should be able to convert from .cif (or .pdb, ...) to POSCAR. I'm not sure how symmetry is treated, that is, if the .cif needs to be in P1 or the atoms of corresponding symmetry can be automatically added.
jik
jik
Last edited by kelum on Thu Apr 05, 2012 9:34 am, edited 1 time in total.
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jber
software tools to generate multiple input files
Last edited by jber on Sat May 12, 2012 7:02 pm, edited 1 time in total.