CI-NEB - convergene - reg

[kishoremayur]

Dear Professor,
I am running a CI-NEB calculation on a 100 atoms system (1 x 1 x 5 supercell). Even after the optimization did not convergence, the Climbing operation is going on now. Will the saddle point calculated be still useful. Or while re-running apart from increasing the steps for convergence in the INCAR file do I have to do some specific changes. Please let me know.


thanks & regards,
Kishore

[graeme]

If you look on this forum, you can find quite a few posts about how to improve the efficiency of NEB calculations.

For a detailed reply, you can post your files.