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