Waveplot
A step-by-step introduction had been created to introduce you into the use of waveplot and the way you can visualize the created data with VMD.
The waveplot tool can help you to visualise your results obtained with DFTB+. Based on your calculation, it can produce Gaussian cube files containing data for molecular orbitals, electron distribution, total charge, charge difference compared to superposition of atomic densities etc. The Gaussian cube files can the visualised with several molecular visualisation tools (e.g. vmd).
The current stable release of Waveplot is version 0.3. You can download a binary for the following architectures:
Alternatively, you could download the source code. Please note, that you also need the source of DFTB+ for the compilation.
Documentation
- You can download the manual in PDF format.
- If you are using Waveplot the first time, you should have a look on the step-by-step introduction The first steps with Waveplot. (The howto is also available as PDF.)
Wavefunction coefficients
The historical Slater-Koster format of DFTB+ does not contain any information about the coefficients of the Slater-type orbitals used to create the tables for the Hamiltonian or the overlap. Therefore, those parameters must be externally provided for waveplot. You find below the coefficients for all the published sets on dftb.org and an example input for waveplot, demonstrating how to use them.
Wavefunction coefficients | SK set(s) | Comment |
|---|---|---|
Should be used for calculations, where the silicon from the pbc-0-1 set was used with s- and p-orbitals only (e.g. no Si-O interaction) | ||
Should be used for calculations, where the silicon from the pbc-0-1 set was used with s-, p- and d-orbitals (e.g. Si-O interaction). | ||
Sample input: waveplot_in.hsd
Cubemanip
An incompatibility with recent Numerical Python in Cubemanip had been fixed recently. Make sure, you are using the current version.
This simple Python tool allows you the arithmetic manipulation of cube files. (E.g. difference and sum of two cube files, multiplication of one cube file with a scalar, etc.) Among others, you could use that to plot the charge distribution difference for systems with different number of electrons, by creating the appropriate cube files with Waveplot, and subtracting them with cubemanip.
The script is distributed in source form. There is no manual, but "cubemanip --help" should give you enough information to be able to use it.