On 31/01/15 00:13, Ravi Kiran wrote: > Hi, > > I am using neb to calculate activation energy of hydrogen in unit cell > of nickel. I have placed hydrogen in octahedral position and I am > moving it to another octahedral position as shown below. My question > is whether neb can calculates transition state which is tetrahedral > site?. I have used a path_thr of 0.01eV with 7 images. I have > calculated the activation energy which I am getting is 1.05 eV as > shown in output, whereas the experiments indicate 0.42. > Are you sure that initial and final positions are first-neighbours? > The NEB code should produce an axsf file that you can examine with > xcrysden to check the path. >
If it is ok, there are innumerable other possible sources of error, most of which we cannot guess from the very limited input/output you provide. kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www-int.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum