Hello everyone.
I try to perform NEB using vtst.
My system is H in Al to try to become familiar with the parameter and the NEB method.
After several try I don't see any errors in my parameters and setting, but It must be at least one because I have a strange behavior (the 3rd image is more distance from the 0th one than the 4th image - in other word the 3rd image is after my fourth which is my last image)
It doesn't converge but I can clearly see that the images are not going into the good direction
I let you take a look, I would really appreciate your help because I don't know what could be done
tips for reading
ini-POSCAR are the initial POSCAR from the first run
"file"-1 is the files obtained at the end of the first run
CONTCAR, OUTCAR OSZICAR are thus the files from the 2nd run
Hi,
I think that is due to the optimizer (FIRE; IOPT=7). Because it produces a quick optimization and hence the atoms are strongly moved.
take a look of this : http://theory.cm.utexas.edu/vtsttools/optimizers.html
I hope that helps you
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