On Tue, 2012-01-31 at 13:27 +0400, ?????? ???????? wrote: > I am trying to calculate Born effective charges from DFTP for the > spin-polarized system. However, these systems must be treated as > metallic (scf-calculation with occupations='smearing'). > The problem is that ph.x complains about my calculation, > but the system has an insulator behavior.
in that case, if you comment out the check, it should work. There are various ways to specify occupation numbers in spin-polarized systems, if you know the final answer. Not sure which ones are accepted by the phonon codde P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
