UT theoretical chemistry code forum

as one N atom from the interstitial site to the another dear professor, when i perform the NEB calculation, there is a problem i have met. the structrue is damaged. I use the IBRION=3 ,EDIFFG = -1, POTIM = 0, IOPT = 3. the INCAR is shown as follow: PREC = Normal ENCUT = 400.000 IBRION = 3 NSW = 30 I...

I perform the ClNEB calculation using parrall vasp. the 10 images are made using nebmake.pl, e.g 00 01 02 ... 11 . so I choose 10 processors when the vasp are running, and each image running on the 1 processor. at the begin, using top to check the numbers of vasp processors, it's 10. Howerver, after...

Dear professorgraeme. How to calculate the NEB of a N atom from insterstitial site to the nearest insterstitial site in the ab plane. I try to the energy of barrier when N atoms diffuse in the ZnO bulk. Firstly, I found that the barrier of N is about 0.4 eV from a interstitial site to neighboring in...

thanks very much for the reply.I will try it. I performed a cl-neb calculation that a interstitial N atom moves to the nearest interstitial site. the results are unreasonable.I add the file at the end.

I performed a cl-neb calculation, the system always cannot converge, and the structure is damaged dramatically after about 40 steps. the barrier reached about 4.0eV, INCAR is following: PREC = Normal ENCUT = 400.000 IBRION = 1 ( for IBRION = 2, the results is almost the same ) NSW = 100 ISIF = 2 NEL...