[Pw_forum] how to restart NEB calculations

Muhammad Adnan adnansaqlain at gmail.com
Tue Jul 15 02:29:42 CEST 2014

can any one please guide me how can i restart neb calculation from last
un-converged calculation? which files are necessary to restart the
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

   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,
PhD Chemistry
UFJF Brazil
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