[Wien] PORT minimization

[Laurence Marks]

See Computational Materials Science 40 (2007) 345–353, and also the UG and FAQ.

Tolf             Code will terminate when forces are < Tolf
Trust Rad    Please see paper above, or any textbook on minimization.

On Fri, Jun 27, 2008 at 12:24 PM, J.H. Mokkath, FB18
<mokkath at uni-kassel.de> wrote:
>
>
> Hello Wien2k users,
>
> Could someone tell me about PORT minimization method.....
>
> Also what is the meaning of tolf, Initail trust region and delta in the
> following PORT option..
>
>  PORT 2.0 0.35      # PORT/NEWT;  tolf, Initial Trust Radius
>  0.0 0.0 0.0 1.0    #Atom  1 Generated by pairhess
>  0.0 0.0 0.0 1.0    #Atom  2 Generated by pairhess
>
>  Thanks in advance,
>  MOkkath...
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED