Restarting the NEB calculation

It often happens that the convergence is not achieved even after the maximum optimization step. In such a case, one has to continue the optimization as a new job starting from the last optimization step in the previous job. A file 'System.Name.dat#' is generated after every optimization step. The file contains a series of atomic coordinates for images in the last step. One can restart the optimization using a file 'System.Name.dat#'.



2016-04-03