[Wien] cohesive energy calculation

[Stefaan Cottenier]

> 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