I’m pleased to post a set of parameterization tools that should make it much easier to create new DFTB+ parameters. The tools should allow you to employ MaterialsScript to produce good quality DFTB+ parameters where both the electronic parameters and the short range potentials have been fitted in a systematic way.
The tool set contains three tools:
DFTB+ Generate Electronic Parameters
DFTB+ Electronic Evaluation
DFTB+ Final Evaluation
The DFTB+ Generate Electronic Parameters tool allows you to create a set of parameters with different electronic settings. The DFTB+ Electronic Evaluation tool is used to evaluate the band structure for the parameters created by the first tool, allowing you to find the electronic settings that best reproduce the band structure of your structures. Finally the DFTB+ Final Evaluation tool is an updated version of the script found in the DFTB+ Parameterization tutorial and allows you to compare geometry and other properties against DFT for large test sets of molecules and solids.
The attached archive “DFTB+ Parameterization Tool Set.zip” contains:
Perl and XML documents for the three tools, ready for import to the User menu.
A manual in PDF format. It contains; setup instructions, a description of the intended work flow for a DFTB+ parameterization, a description of each tool, and a few examples.