[Wien] Convergence speed

[Torsten Andersen]

Dear Leonardo,

excuse me, but I don't see any oscillations... yes, :DIS jumps a few 
times, but in order to better avoid false minima it should do so. As far 
as I can see it converges quite nicely and quite fast... you only have 
33 cycles here... for some magnetic surface calculations I need several 
hundred cycles to converge.

Best regards,
Torsten Andersen.

Leonardo Pisani wrote:
> Dear wien2k users,
> 
> I am running a magnetic system with broyd factor 0.2
> and the convergence rapidity is the following:
> :DIS  :  CHARGE DISTANCE       0.1310476
> :DIS  :  CHARGE DISTANCE       0.1323595
> :DIS  :  CHARGE DISTANCE       0.1274974
> :DIS  :  CHARGE DISTANCE       0.1129681
> :DIS  :  CHARGE DISTANCE       0.0618347
> :DIS  :  CHARGE DISTANCE       0.0495556
> :DIS  :  CHARGE DISTANCE       0.0605891
> :DIS  :  CHARGE DISTANCE       0.0543785
> :DIS  :  CHARGE DISTANCE       0.0261884
> :DIS  :  CHARGE DISTANCE       0.0161704
> :DIS  :  CHARGE DISTANCE       0.0118487
> :DIS  :  CHARGE DISTANCE       0.0105162
> :DIS  :  CHARGE DISTANCE       0.0094682
> :DIS  :  CHARGE DISTANCE       0.0070960
> :DIS  :  CHARGE DISTANCE       0.0078817
> :DIS  :  CHARGE DISTANCE       0.0082304
> :DIS  :  CHARGE DISTANCE       0.0564444
> :DIS  :  CHARGE DISTANCE       0.0079177
> :DIS  :  CHARGE DISTANCE       0.0077773
> :DIS  :  CHARGE DISTANCE       0.0165992
> :DIS  :  CHARGE DISTANCE       0.0019357
> :DIS  :  CHARGE DISTANCE       0.0012602
> :DIS  :  CHARGE DISTANCE       0.0010934
> :DIS  :  CHARGE DISTANCE       0.0010126
> :DIS  :  CHARGE DISTANCE       0.0008495
> :DIS  :  CHARGE DISTANCE       0.0008546
> :DIS  :  CHARGE DISTANCE       0.0009629
> :DIS  :  CHARGE DISTANCE       0.0006860
> :DIS  :  CHARGE DISTANCE       0.0002990
> :DIS  :  CHARGE DISTANCE       0.0002219
> :DIS  :  CHARGE DISTANCE       0.0001583
> :DIS  :  CHARGE DISTANCE       0.0001154
> :DIS  :  CHARGE DISTANCE       0.0000934
> 
> which looks very slow and oscillating.
> Is this a case to be considered pathological
> and signalling hidden errors in the calculation
> or is it still an acceptable convergence trend?
> 
> Thanks for any suggestion.
> 
> Best Regards,
> Leonardo Pisani.
> 
> 
> -------------------------------------------------------
> Leonardo Pisani
> Institut fuer Theoretische Physik
> J.W.Goethe-Universitat Frankfurt
> Max von Laue Strasse 1
> 60438 Frankfurt am Main
> Germany
> 
> Phone: +49 (69) 798-47828
> Fax:   +49 (69) 798-47832
> E-mail: pisani at itp.uni-frankfurt.de
> -------------------------------------------------------
> 
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-- 
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/