[Pw_forum] Regarding convergence in NEB calculation

[Rameswar Bhattacharjee]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150102/df9034b7/attachment.html>