UT theoretical chemistry code forum

Hi graeme, Thanks for the suggestion, I will try that. Here is my INCAR file, do you have any suggestion about the parameters? SYSTEM = MOF5_H2O ISTART = 0 ICHARG = 2 ISMEAR = 0 SIGMA = 0.1 PREC = Med ENCUT = 500 IALGO = 38 LPLANE = .True. LREAL = Auto ISIF = 0 IBRION = 3 POTIM = 0.05 SMASS = 0.4 NS...

Hi graeme, Thank you for your suggestion. The result I showed here is already converged at EDIFF=1E-4, EDIFFG=-0.04. You suggest me to continue the calculation, do you mean I need to use more strict criteria? 1.What kind of criteria do you think will be good? 2.Do you think adding more intermediate ...

Hi graeme,
I attached the neb.tar.gz file for my calculation.

I still can not get smooth barrier plot.

Thank you very much.
Best

[quote="graeme"]I would check to see if there is any net translation or rotation in your system. Freezing at least one atom can help to prevent this (if that is indeed the problem). Also, I can't tell how the neb.dat file was generated. Was it using the nebresults.pl script? As far as the ...

I am calculating the ciNEB using 7 intermediate images. It is very slow(3000 steps) to get to convergence. My criteria is EDIFF=1E-4, EDIFFG=-0.04. I attached the result, but notice the POSCAR in the file is the one after convergence. The main issue now is I can not get a smooth plot for the barrier...