I’m pleased to post an updated set of the parameterization tools with bug fixes and improvements and the addition of a new tool. The tool set aims to make it easier to create new DFTB+ parameters. The tools 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 four tools:
DFTB+ Generate Electronic Parameters
DFTB+ Electronic Evaluation
DFTB+ Final Evaluation
DFTB+ Merge Parameters, NEW!
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. 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. Finally the new DFTB+ Merge Parameters tool allow you to merger a set of extending parameter sets into a single set.
The attached archive “DFTB+ Parameterization Tool Set.zip” contains: Perl and XML documents for the four 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.
Dear Martin, would be possible to make a video how the tool is used (if possible sen please to email@example.com or post a youtube link). Can it be used to parameterize Au-Se-alkyl cluster. All the best, thank you in advance