Automated convergence
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The Convergence module provides a procedure to
calculate structural and energetic properties by letting the user define a
precision threshold. The module automatically varies computational input
parameters until convergence is reached. The user simply retrieves the resulting
properties.
The current implementation supports the following properties
and tuning parameters:
|
Properties |
Tuning parameters |
|
Energy |
VASP energy |
VASP plane wave
cutoff
VASP k-spacing
VASP smearing (Methfessel Paxton) |
|
Structure optimization |
Single Point
Stress |
|
Lattice length |
|
Lattice angles |
|
Atom positions |
Convergence provides converged structures, graphical
output on convergence behavior and a detailed job summary.
In addition the
convergence process can be monitored in detail during run-time. |
