UT theoretical chemistry code forum

Hello graeme (and forum), thank you for your answers. I am not doing cNEB. Please, give a look at the INCAR and at the "grep prev, 01/OUTCAR" and at the "grep prev, 03/OUTCAR" and tell me what is wrong in the INCAR or in my interpretation or something else. It is the diffusion of a H2O molecule on a ...

Many thanks, graeme ! ... I am calculating a diffusion with 3 images and SPRING = -5. After optimization the last of the 4 distances is shorter than the other (equal) 3. Should I change the SPRING ? to -4 or -6 ? I am trying both but I am not sure how to think 'weaker' or 'stronger' springs ?

Any ...

Hello,
in a NEB calculation the distances in the MEP between images must be the same (within 2 decimals ?). The distance in the MEP between any of the two end points and the nearest image should be the same as between images after optimization ? Initially, all the distances between nearest neighbors ...