[Pw_forum] Regarding convergence in NEB calculation

Rameswar Bhattacharjee bhattacharjeerameswar at gmail.com
Wed Dec 24 16:42:57 CET 2014

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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