Dear NEB Developers, I am calculating the activation energy for forward and backward reaction of "butadiene with ethylene"
I know the code searches for the MEP and reports forces perpendicular to the path. In ideal situation, the errors should be zero, i.e. no forces perpendicular to path. However, this is ideal, and in real situations, we finally get some errors. But, how much less should be these errors. I took 20 images with more than 40 iterations. But, the max error is 0.6. Is it good? Unfortunately, the examples and tutorials for this section is low. Regards David Foster Ph.D. Student of Chemistry _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
