Dear all members, I am doing nudged elastic band (NEB) calculation to find the minimum energy path (MEP).Now as I am doing it for the first time ,facing a big problem in converging the calculation.For the first 20 or 30 it went fine than suddenly the error(eV/A)ngstrom) is fluctuating.Can anybody suggest me what are the parameter to tune to reach the convergence.what is maximum value I can take for "path_thr".
Any suggestion will be highly aprreciated.Thank you in advance. -- ********************************************************************* Rameswar Bhattacharjee Junior Research Fellow Dept. of Spectroscopy Indian Association for the Cultivation of Science Jadavpur, Kolkata-32 *********************************************************************
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