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