SKF File Download
Welcome to the SKF File Download page. You can download the corresponding SKF files by selecting options below.
The ParameterSets folder includes parameter sets PRIOR, PTBP, and QN+Rep, as introduced in the article PTBP.
Although these parameter files were not specifically optimized for compounds, they still demonstrate relatively reliable performance, as shown in Part 3.2 of the article PTBP, which benchmarks binary systems (hydrides, nitrides, oxides, and fluorides).
Furthermore, the code for processing the parameterization can be found at PTBP_lab. We are pleased to share the SKF files for free use and hope they provide convenience to those exploring the DFTB method.
Options
1. Select Category
The full set of these parameters can be downloaded from ZENODO
Please select a category from the dropdown menu:
PTBP: The parameter set generated from this work PTBP
QN_rep: The electronic parameters \(r^0_\mathrm{w}\), \(r^0_\mathrm{d}\), and \(p\) are obtained from QUASINANO2013 (J. Chem. Theory Comput. 2013, 9, 9, 4006-4017), and the repulsive part is fitted in the same way as PTBP
Note: the large exponent p inside the confinement potential seems to cause convergence problems while generating slater-koster files, so it includes all the elemental parameter files and limited heterogeneous files only for the benchmark of binary in PTBP (\(\left( \frac{r}{r_0} \right)^p\))
PRIOR: The electronic parameters of \(r^0_\mathrm{w}\) and \(r^0_\mathrm{d}\) are restricted to 2 and 4 times covalent radii \(r_\mathrm{cov}\), \(p\)=2, and the repulsive part is fitted in the same way as PTBP
2. Enter Elements
Please enter the elements you wish to include (e.g., Li, Cu, S or Li Cu S). You can separate elements using commas or any number of spaces:
STO coefficients: ptbp_wfc.hsd