On Feb 21, 2011, at 13:59 , Cyrille Barreteau wrote: > Moreover I have tried to do a calculation of a collinear > configuration with or without the 'noncolin' option. In > principle both should lead to almost the same solution.
in practise, they don't. It is a known problem (Andrea explained it to me some time ago), not related to bad coding but to a more fundamental and subtle problem of how to define the quantization axis 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