A fast and precise DFT wavelet code
Revision as of 09:00, 26 January 2017 by Bastian
The BigDFT manual is separated into chapters:
- Prepare the environment for a run and postprocessing with BigDFT suite;
- Run a calculation will explain how to run a single point calculation from the knowledge of atomic positions;
- Geometry optimization
- pre-/post-processing using bigdft-tool;
- Learn more about the different input file formats;
- Run a vibration calculation;
- Search a minimum energy path with the Nudge Elastic Band method;
- Run a XANES calculation.
- New soft Pseudopotentials.
- Force Fields
- Predicting global minima: Minima Hopping
- Predicting reaction pathways and computing transition states: Minima Hopping Guided Path Search