-
Notifications
You must be signed in to change notification settings - Fork 5
manage_neb.py
Julien Steffen edited this page Jun 5, 2024
·
3 revisions
This script manages the preparation, surveillance and final evaluation of nudged elastic band (NEB) calculations with VASP. First, the input files for the calculation need to be prepared, see our NEB wiki page for how to do this.
The script has three working modes, that can be called by applying the respective command line argument:
- Description of Input Files
- Geometry Optimizations
- Single Point Energy
- Ab Initio Molecular Dynamics
- Machine-Learning Force Fields
- Normal Modes and IR Spectrum
- Implicit Solvation
- Gibbs Free Energies
- External Electric Fields
- Density of States
- Band Structure
- Bader Charges
- DDEC6 Charges
- Wannier Orbitals
- Core Level (Shifts)
- Simulation of STM Images
- Charge Density Differences
- 2D Charge Densities
- Electrostatic Potential
- Nudged Elastic Band
- TS Optimization
- Steered Molecular Dynamics