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sanya
sanya@photonics.ru

Good convergence is only a nice consequence of the fact that the model is chosen properly. First, the orbital structure of fused-ring aromatic hydrocarbons correlates with the band structure of real graphite layers, while the orbital structure of open-shell models is sort of "thing in itself". The same is true for the distribution of electrons over the orbitals. Next, when you increase the number of rings in your model hydrocarbons, you progressively approach the electronic structure of real graphite. All the other properties (such as interaction with adsorbed or intercalated species, conductivity, etc.) arise from the electronic structure. So, your model first of all should correctly reproduce the electronic structure of the real substance.

I have sent you some records from Web of Science with the abstracts of my scientific advisor A.Yu. Ermilov, whose PhD thesis (more than ten years ago) was all about graphite. All of these papers are in Russian journals. You'll find some useful references in these papers, although the science has moved forward since that time. Anyway, A.Yu. Ermilov is an expert in this field and you may contact him directly.

>   One question of the more general interest to you (and to all): in connection with PAW what you think about package Quantum ESPRESSO? Perhaps, someone used it?
>Thanks!

In fact, I never used any of the plane-wave packets. My advice is based only on the experience of my colleagues who do this successfully. So, I cannot help you in this case. Sorry.