Forces are not minimized even after many steps during CINEB calculation
Posted: Thu Jul 11, 2019 8:18 pm
Dear Prof. Graeme,
I am having problem with CI-NEB 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 CI-NEB 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.
I am having problem with CI-NEB 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 CI-NEB 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.