Hi can any one please guide me how can i restart neb calculation from last un-converged calculation? which files are necessary to restart the calculation. more over, how can i make the calculation converge faster because i am using 115 atoms so i will need enough time to converge. which parameters are needed to be changed for faster convergence. please have a look at neb.dat file
&PATH restart_mode = 'from_scratch' , string_method = 'neb', nstep_path = 20, ds = 2.D0, opt_scheme = 'broyden', num_of_images = 7, k_max = 0.3D0, k_min = 0.2D0, CI_scheme = 'auto', path_thr = 0.1D0, / thanks Adnan PhD Chemistry UFJF Brazil -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140714/9ced6108/attachment.html