ONETEP Documentation

Contents:

  • Starting with ONETEP
  • Working with GitHub
  • Ground State Calculation Setup
  • Correlation and Constrained DFT
  • Dynamics
  • Transition States and NEB
  • Spectroscopy and Transport
  • Population Analysis
  • QM/MM (TINKTEP) and Polarisable Embedding
  • Properties
  • Relaxation
    • Geometry Relaxation
    • Simulation Cell Relaxation
  • Density Functional Tight Binding (DFTB)
  • Performance considerations
  • Developer Area
ONETEP Documentation
  • Relaxation
  • View page source

Relaxation

Contents:

  • Geometry Relaxation
  • Simulation Cell Relaxation
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© Copyright 2022-2023, Joseph Prentice.

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