[QE-users] NEB - restart

[PARISA ALAMDARI]

​Dear all,


 My NEB calculations are usually converged after almost 180 iterations, in one of inputs I used  nstep = 50, so neb reached the maximum number of steps before being converged . I tried to continue the calculations using restart, but the activation energy decreased from 1.3 ev in itteration 50 to 0 in the restarted run maybe since the it is not an interrupted run or somthing else.


Is it reasonable?

Would you please kindly help me to continue the calculation?

this is the main part of the input:
BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'from_scratch'
  string_method     = 'neb',
  nstep_path        = 50,
  ds                = 0.5D0,
  opt_scheme        = "broyden",
  num_of_images     = 12,
  k_max             = 0.1D0,
  k_min             = 0.1D0,
  CI_scheme         = "auto",
  path_thr          = 0.05D0,
/
END_PATH_INPUT


Best regards,
Parisa




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