[Wien] PORT minimization

[Laurence Marks]

As detailed in the UG, 0 means the atom position is fixed.

On Fri, Jun 27, 2008 at 12:39 PM, J.H. Mokkath, FB18
<mokkath at uni-kassel.de> wrote:
>
> Hello Laurence,
>
> Thanks for your reply.
>
> I do not have access to the journal paper.
>
> Could you please tell me what is the meaning of 0.0 and 1.0 below file.
>
> 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
>
> Regards,
> 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