Dear Prof. Graeme,
I am having problem with CINEB calculation for my system. I am using VASPsol method and with extra 0.5 NELECT in the system. I did minimization with the same system in case of Initial and Final structure. I tried different optimizer (IOPT= 2, 3 ,7) But none of them are able to converge CINEB calculation even after 5 days. So, Could you please have a look on my files and suggest me what should i do for this? Thanks for your attention.
Forces are not minimized even after many steps during CINEB calculation
Moderator: moderators
Forces are not minimized even after many steps during CINEB calculation
 Attachments

 CI_NEB.zip
 (26.34 MiB) Downloaded 48 times

 Site Admin
 Posts: 1862
 Joined: Tue Apr 26, 2005 4:25 am
 Location: University of Texas at Austin
 Contact:
Re: Forces are not minimized even after many steps during CINEB calculation
In the attached, I've used some cheaper computational settings, which I recommend for saddle point calculations. I also froze one atom to get rid of zero modes. Then, a conservative optimizer with a sufficient number of images appears to result in a NEB calculation that is systematically converging.
 Attachments

 neb.tar.gz
 (86.08 MiB) Downloaded 62 times
Re: Forces are not minimized even after many steps during CINEB calculation
Thank you so much Prof.