Contents

• Transition State Tools for VASP
  • Vasp TST Tools
  • Note to Users
• General Simulation Parameters
• Download
  • Tar files
  • SVN Access
• Installation
  • Code change in the VASP main.F file
  • Building the VTST code into VASP
• Nudged Elastic Band
  • Difference from the implementation in VASP
  • Climbing Image
  • Example
  • [Nudged Elastic Band] Options
• THE DIMER METHOD
  • Dimer calculation setup
  • Example
  • Dimer input parameters
  • Required Parameters
  • Standard Parameters
  • Dimer output
• LANCZOS
  • Lanczos input parameter set
  • Required Parameters
  • Standard Parameters (default values given)
  • Lanczos Output
  • Keywords to “grep” for in the LANCAR file:
• FORCE BASED OPTIMIZERS
  • Optimizer input parameters
  • Required Parameters
  • LBFGS Parameters (IOPT = 1)
  • CG Parameters (IOPT = 2)
  • QM Parameters (IOPT = 3)
  • SD Parameters (IOPT = 4)
  • FIRE Parameters (IOPT = 7)
  • ML-PYAMFF Parameters (IOPT = 8, only in vtstcode6.3)
• SCRIPTS
  • General Scripts
  • File Conversion Scripts
  • Nudged Elastic Band Scripts
  • Charge Density Scripts
  • Dimer Scripts
  • Dynamical Matrix
  • Density of State Scripts
• References
  • Nudged elastic band method
  • Dimer Method
  • Adaptive kinetic Monte Carlo
  • Comparison of saddle point finding methods
• DYNAMICAL MATRIX
  • Required Parameters
  • Setting up a dynamical matrix calculation
  • Calculating additional degrees of freedom