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Structural Relaxation Tutorials

We now turn to structural relaxation, covering both atomic relaxation and simulation cell relaxation.

Atomic relaxation: lbfgs

  • Parameters that are needed
  • The output
  • Files in Structural_relaxation_1

Atomic relaxation: Conjugate gradients

  • Parameters that are needed
  • The output
  • Files in Structural_relaxation_2

Atomic relaxation: Quenched MD

  • Parameters that are needed
  • The output
  • Files in Structural_relaxation_3

Cell relaxation: Conjugate gradients

  • Parameters that are needed
  • The output
  • Files in Structural_relaxation_4