[Wien] Question about mini_lapw

[Peter Blaha]

If you want to constrain a position you must use NEW1 instead of PORT.

This will keep the positions exactly constant.

Zsolt Rak schrieb:
> 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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