[Pw_forum] subtile error for non collinear calculations with a GGA pseudo

[Paolo Giannozzi]

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.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222