[Wien] Interstitial N-N pair in GaP supercell

Dear Elaine, I would have thought the local atom displacements would be more important than the change in lattice constants. I assume your supercell is chosen so that there is little or no N2-N2 interaction Yes, I consider dilute nitrides. The manual does advise as large an RMT as you can

[Wien] enthalpy of formation

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[Wien] Interstitial N-N pair in GaP supercell

Dear Wien2K users, As I wrote in my previous letters, I am trying to minimize the atom positions in GaP supercell where one of the P atoms is replaced by N-N interstitial molecule. I found some strange (in my opinion) behaviour of mini. Apparently the convergence was achieved after 18 scf cycles

[Wien] Interstitial N-N pair in GaP supercell

It is of course a normal behaviour for sturcture mininization. You run a scf cycle; after 18 cycles it is converged, and the program finds the forces on the atoms. Using the forces, the program mini will move the atoms and the next scf cycle will start. Usually, this should produce smaller