[Wien] PORT warnings

[Torsten Andersen]

Dear L.D.Marks,

I have tried the PORT option for two cases now - one of a pure Cu film, 
which seem to be converging much faster with PORT than with NEWT, the 
other with an Fe layer on both sides of a Cu slab. In the latter case, I 
got in the 3rd optimisation step a warning:

STOP >>  (mini) arrived at end -> exit
  :WARNING, CURVATURE CONDITION FAILED
  :WARNING, S.Y WAS -0.158690753693532947E-07
Fallback to compatibility mode with "old" save_lapw

The calculation continues, but is it something I should worry about? The 
Fe/Cu case is of course spin-polarised, and I am only trying to optimise 
in the direction perpendicular to the film (z).

Best regards,
Torsten Andersen.

-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/