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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 '*.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 '*.dat#'.

t-ozaki 2013-05-22