UT theoretical chemistry code forum

Dear all, I am using the NEB method to calculate diffusion energy barrier of octahedral interstitial oxygen in tungsten bulk mater. The initial and final sites of oxygen are two neighbor octahedral interstice. The problem is that the dimension of the cell along x, y and z changed when the O diffusio...

Dear all, I used the improved NEB method (G. Henkelman, et al. JCP 113 (2000) 9978) and the quick-minimum to calculate a foreign interstitial atom diffusing from a octahedral site to neighbor one in a bcc lattice with a empirical potential calculation. This is a very simple diffusion path, and the s...