NEB Analysis script/tool issue
Posted: Wed Sep 12, 2012 5:09 pm
Hello. I am new to using the NEB analysis script/tools. I am observing some strange results with the nebspline and nebbarrier scripts. I am using Vasp5.2 Post job-execution, there are forces listed for the atoms and for the band in the individual 0*/OUTCAR files. However, in the output of neb.dat the forces listed for these images are 0.000000 (except on the endpoint images). Then the spline fit looks unusual upon further analysis. Can you please provide assistance in understanding the source of this behavior? I am attaching the files. Thank you in advance.
Andre C.
Andre C.