[Pw_forum] Different convergence behavior in non-collinear SO calculation

[Paolo Giannozzi]

On Thu, 2014-10-09 at 20:29 +0200, H. Lee wrote:

> Is this just an inevitable numerical noise?

very likely. Some numerical noise is always there, it
is usually almost invisible, especially at scf convergence.
In some known cases of special sensitivity to truncation 
and roundoff errors: noncolinear, spin-orbit, DFT+U, it
is more visible while self-consistency is reached. No
easy solution is known (to me at least)


P.

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