[EXTERNAL] ZnO thin film simulation


Your data file generates an error message “incorrect atom format” – is this the data you actually ran? I can’t even run this.
You can send me the correct one, in the meantime, I suggest you try what Aidan suggested.
Also, your data file and input script suggest you are starting with ZnO, but the pair_coeff you are using is actually H and O, which is obviously incorrect.