UT theoretical chemistry code forum

Hello, I have gotten my NEB tests to converge. This time I am running a test for BCC Fe with a single Helium interstitial migrating from a tetrahedral position to another tetrahedral interstitial position. My results are not agreeing with prior calculations of the migration barrier in the literature...

Hello, I am trying to calculate the migration energy of a He atom from a tetrahedral to an octahedral interstitial location in a Y2Ti2O7 system. I am using the Nudged Elastic Band method, but I am unable to get the system to converge. Also, in calculating the initial and final positions, I have simp...