def __init__(self): RBSystem.__init__(self) NEBparams = self.params.double_ended_connect.local_connect_params.NEBparams self.params.double_ended_connect.local_connect_params.NEBparams.distance = self.aasystem.neb_distance NEBparams.max_images = 200 NEBparams.image_density = 10. NEBparams.iter_density = 6 NEBparams.quenchRoutine = fire del NEBparams.NEBquenchParams["maxErise"] NEBparams.NEBquenchParams["maxstep"] = 0.01 fts = self.params.double_ended_connect.local_connect_params.tsSearchParams fts["iprint"] = 1 fts["nsteps"] = 3000 fts["nsteps_tangent1"] = 3 fts["nsteps_tangent2"] = 30 fts["tol"] = 1e-3 fts["lowestEigenvectorQuenchParams"]["nsteps"] = 200 fts["lowestEigenvectorQuenchParams"]["tol"] = 0.002 fts["lowestEigenvectorQuenchParams"]["iprint"] = -1 self.params.structural_quench_params["tol"] = 1e-7 self.params.structural_quench_params["nsteps"] = 1e7
def __init__(self): RBSystem.__init__(self) NEBparams = self.params.double_ended_connect.local_connect_params.NEBparams self.params.double_ended_connect.local_connect_params.NEBparams.distance=self.aasystem.neb_distance NEBparams.max_images=200 NEBparams.image_density=10. NEBparams.iter_density=6 NEBparams.quenchRoutine = fire del NEBparams.NEBquenchParams["maxErise"] NEBparams.NEBquenchParams["maxstep"]=0.01 fts = self.params.double_ended_connect.local_connect_params.tsSearchParams fts["iprint"] = 1 fts["nsteps"] = 3000 fts["nsteps_tangent1"] = 3 fts["nsteps_tangent2"] = 30 fts["tol"]=1e-3 fts["lowestEigenvectorQuenchParams"]["nsteps"]=200 fts["lowestEigenvectorQuenchParams"]["tol"]=0.002 fts["lowestEigenvectorQuenchParams"]["iprint"]=-1 self.params.structural_quench_params["tol"] = 1e-7 self.params.structural_quench_params["nsteps"] = 1e7
def __init__(self): RBSystem.__init__(self)