UT theoretical chemistry code forum

Dear Prof. Graeme and others,

I do not quite understand how the distance between images are calculated in the ss-neb calculation. Could you please tell me how to calculate the distance manual based on the CONTCAR of images? If there are several atoms in the cell, is the distance the average distance?

Thank you very much.

The distance between two configurations in the SS-NEB is the regular distance between the atoms (measured with respect to the cell) plus the change in the cell vectors in terms of strain times a Jacobian.

The expressions are Eqs. 12, 13, and 15 in http://theory.cm.utexas.edu/henkelman/p ... 074103.pdf