> I am new user . I am trying to find the energy of Zr(hcp) metal when > lattice parameter are too long more than 10A but for such big lattice > constant scf cycle is not running and showed an error message in > lapw0. Is it installation problem while it is running for real lattice > parameter.
For cohesive energies you need a 'free atom', which is better represented by a fcc cell with very large lattice constant than by your original solid blown up. You are probably suffering from problems in the unphysical transition region between solid and atom. See the FAQ (http://www.wien2k.at/reg_user/faq/cohesive.html) for instructions on how to run the 'free atom' calculations. Stefaan
