[Wien] Question about mini_lapw

[Laurence Marks]

See 8.15 which refers to how to do a constrained minimization.

It should be noted that in general it is bad science to decide what
atoms should be relaxed and what should not be.

On Nov 8, 2007 11:01 AM, Zsolt Rak <rak at pa.msu.edu> wrote:
> Dear all,
>
> I'm doing a defect calculations using the supercell method and I want to
> relax the positions of the atoms near the defect. My case.inM file is te
> following:
>
> 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
> 0.0 0.0 0.0 1.0   #Atom  3 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom  4 Generated by pairhess
> 1.0 1.0 1.0 1.0   #Atom  5 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom  6 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom  7 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom  8 Generated by pairhess
> 1.0 1.0 1.0 1.0   #Atom  9 Generated by pairhess
>
>  After running min -NI -j 'run -I -ex -fc 1',  I observed that all
> atoms were moved from their original positions, even though I only
> wanted to relax atoms 5 and 9.  How can I keep the positions fixed for
> some atoms, while relaxing others?
>
> Thank you,
> Zsolt
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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