[Wien] ETA in PORT

[L. D. Marks]

I can't claim the credit for this. The main port routines, written by
David Gay (with input from others) is described in:
        David M. Gay, "ALGORITHM 611 -- Subroutines for Unconstrained
        Minimization Using a Model/Trust-Region Approach", ACM Trans.
        Math. Software 9 (1983), pp. 503-524.

On Tue, 14 Sep 2004, Jack London wrote:

> Dear Laurence
>
> > > Firstly, In the old version of Wien2K, ETA is
> > ignored
> > > by PORT. But in the new version, ETA is bond order
> > > parameter. I don't know why you can do that? Is
> > eta
> > > not important parameter in the old version?
> >
> > 	In the old version ETA was not used in the code --
> > read but then
> > ignored. ETA was (still is) used in NEWT.
>
> I have known this point from checking the code. But
> now I am very interest in you how to control the two
> different codes (old one ignored ETA and new one with
> ETA) to get all reasonable results. :-)
>
> Best Regards
>
> Zhang
>
>
>
>
>
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-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
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