Inelastica is a Phyton package for the SIESTA/TranSIESTA DFT codes, written by Magnus Paulsson and Thomas Frederiksen.
The Inelastica package provides several scripts for:
- File format conversions for geometry, Phonon calculations (including e-ph coupling)
- Transmission calculations
- Eigenchannels analysis
- Electron and phonon band structures
- IETS calculations
- Scripts to set up the above type of calculations
The Inelastica package works with Siesta ≥ 3.0 (TranSIESTA including the NetCDF library) .
Here (http://dipc.ehu.es/frederiksen/inelastica/index.php/Publications ) you can find a list of research publication where Inelastica was used.
Further information about the Inelastica package can be found here (http://dipc.ehu.es/frederiksen/inelastica/index.php/Main_Page).