pyiron_atomistics.interactive.quasi_newton.run_qn

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pyiron_atomistics.interactive.quasi_newton.run_qn#

pyiron_atomistics.interactive.quasi_newton.run_qn(job, mode='PSB', ionic_steps=100, ionic_force_tolerance=0.01, ionic_energy_tolerance=0, starting_h=10, diffusion_id=None, diffusion_direction=None, use_eigenvalues=True, symmetrize=True, max_displacement=0.1, min_displacement=1e-08)[source]#
Parameters:

  • job (pyiron) – pyiron job

  • mode (str) – Hessian update scheme. PSB, SR and BFGS are currently available.

  • ionic_steps (int) – Maximum number of steps.

  • ionic_force_tolerance (float) – Maximum force of an atom tolerated for convergence

  • ionic_energy_tolerance (float) – Maximum energy difference for convergence

  • starting_H (float/ndarray) – Starting Hessian value (diagonal value or total Hessian)

  • diffusion_id (int/None) – Atom id at saddle point. No need to define if the structure is close enough to the saddle point. This has to be defined together with diffusion_direction.

  • use_eigenvalues (bool) – Whether to use the eigenvalue softening or standard Tikhonov regularization to prevent unphysical displacement.

  • symmetrize (bool) – Whether to symmetrize forces following the box symmetries. DFT calculations might fail if set to False

  • max_displacement (float) – Maximum displacement allowed for an atom.

  • min_displacement (float) – Minimum displacement for a system to rerun

Returns:

Quasi Newton class variable

Return type:

qn (QuasiNewtonInteractive)

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