[Wien] SCF convergence velocity

[Daniel Kmiec]

Dear Wien2k users,

First of all I want to thank you for all previous answers to my questions.
Today I would like to ask about velocity of scf cycles. I'm calculating
88 atoms big system (Fe on W) and after something like 150 iterations,
the charge convergence parameter equals to ~0.05 and it converges very 
slowly.
I attached(I hope it is allowed) my struct file and a plot of charge 
convergence versus number of iteration. One can see that during ca 70 
iterations
starting from 60 till 130 the parameter stays almost constant.

I' doing spin polirized calculations, the RMT radius I've chosen is 2.45 
, I also reduced mixer factor to 0.01.

Can you advice me how may I enhance the velocity of the scf cycles, 
maybe by adjusting some parameters, which I leave with defaults values?

Best Regards
Daniel Kmiec

-- 
_______________________________________________________________________
Daniel Kmiec		      http://www.ap.univie.ac.at/users/kmiec
Institut für Materialphysik
Strudlhofgasse 4/3/108	      Tel : +43 1 4277 51310
1090 Wien, Austria	      Fax : +43 1 4277 9513

-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: FeW_110_24_10_2003_vacancy.struct
Url: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040322/b2d6e955/FeW_110_24_10_2003_vacancy.ksh
-------------- next part --------------
A non-text attachment was scrubbed...
Name: conv.gif
Type: image/gif
Size: 15049 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040322/b2d6e955/conv.gif