Dear Wien2k users, There are a couple of papers on the calculation of interatomic potentials by electronic structure calculations. I have two metals Ni and Ti and would like to study its interactions at high temperature; T=1400 K for which I wish to do by calculating ab initio the interatomic potentials for Ni-Ni, Ti-Ti and Ni-Ti interactions. Can anybody suggest the way of doing this in Wien2k? What is the methodology, in case it is possible in Wien2k? Thanks Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101208/d27f1b40/attachment.htm>