dptools
This package contains a few scripts to ease the life of DFTB+ user. Currently, it contains following scripts/functionality:
dp_bands | Creates plottable band structure data from band.out. |
dp_dos | Creates plottable density of states (DOS) and partial density of states (PDOS) data by convolving the data produced by DFTB+ with gaussian broadening functions. |
gen2cif | Converts DFTB+ GEN format into CIF, so that periodic structures can be visualized with capable tools (e.g Jmol). |
gen2xyz | Converts DFTB+ GEN format into XYZ, which can be visualized by practically all molecular visualizers. |
xyz2gen | Converts from the XYZ into DFTB+ GEN format. |
Documentation
All scripts in the package can be invoked with the "-h" option, giving information on their usage.
For installation instructions see the README file in the package.
Download
dptools-0.1p3.tar.gz [uploaded: 2012-04-10]