[Wien] Impurity sites in supercell

[Shu Miao]

This is much easier. Thank you very much.

Shu Miao

On Tue, 19 Sep 2006, Stefaan Cottenier wrote:

>
> OK, I see better now what your problem is. It can be done in an easier way:
>
> 1) x supercell
> 2) in the newly made supercell that is created, split *only* the block
> with N atoms that contains the position at which you want to put the
> impurity into a block of N-1 atoms and a block with the impurity. Of
> course, change the MULT values for these two blocks, and increase the
> number of inequivalent positions at the top of case.struct by 1.
> (perhaps at this stage you might want to remove all labels, but it might
> not be necessary)
> 3) x sgroup
>
> Stefaan
>
> >I think this is a general issue related to multiplicity. Assuming atom
> >A has N multiplicity with coordinate (x,y,z) in the original cell, there
> >will be L A atoms in the LxLxL supercell and each has N multiplicity with
> >coordinates (x+n1*a,y+n2*b,z+n3*c), where a,b and c are the original
> >lattice parameters and n1,n2 and n3 are integers less than L. In the
> >StructGen template, only the first one among the N positions can be edited
> >and all others are changed automatically be symmetry operations. So a
> >localized defect cluster is created in stead of a single defect. This will
> >happen as long as atom A has a multiplicity greater than 1.
> >What I am doing now is first to build a P type cell and put a label on
> >every position so that multiplicity is 1. Then make change on the position
> >as I want. Finally, remove all the labels on other positions and run
> >init_lapw to let Wien2k to find out the remaining symmetry. My case
> >contains 28 positions, it is a kind of pain to build the cell. For more
> >complex cases, this way is not very practical.
> >
> >
>
>
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