UT theoretical chemistry code forum

Professor Graeme,
Thanks for your kindness and patience!
Now I think I know more about how to adjust the art of optimization. Simle :).

I have another two questions here.
The first one is that when we are performing a NEB calculation, the scripts neb.pl and vef.pl will give us, respectively, the ...

Thank you, Professor Graeme! Can you give some advice about how to choose the different IOPT settings? Should I continue your calculation with the same setting, that is IOPT = 3, or maybe I need to try IOPT = 2 and EDIFF = 1E-7, for it is near the saddle point.

And I am also a little puzzled about ...

Dear vtst developers,

I am working on an alloy system on which a carbon dioxide will absorb and then dissociate into a carbon monoxide and an oxygen atom. I am calculating the ernergy barrier but some problems appeared.

In the step1, I just used the one Gamma point and IBRION = 3;LCLIMB = .TRUE ...