On Feb 4, 2012, at 9:51 , ??? wrote: > If the system is insulator, WHY it must be treated as metallic? > Would you please tell us the REASON?
because it is the only way to guarantee a smooth and safe convergence to the ground state in a spin-polarized system, if you do not want to constrain the final magnetization. > I think you can try occupations='fixed' to get the Born effective > charge for your system. Not sure: the scf code may complain. It is one of the many checks that are there to prevent a bad usage of the code. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
