[Wien] After supercell, add impurity... x sgroup change space group

[Laurence Marks]

Depending upon how you do the replacement it is very possible that a
smaller cell with a different spacegroup has been found.

No indication that you are doing something wrong. Then again, you might be
if you are incorrectly representing what is in experiment. That is your
task to determine.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sun, Jan 24, 2021, 14:32 Serhat Ayık <aserhatayik at gmail.com> wrote:

> Dear Wien2k users,
> In my original struct file, I have (B Lattice) 3 non equiv. atoms
> (Chemical form: AgInS2), space group 122_I-42d, and 8 number of symmetry
> operations.
> I do 2x2x2, P lattice type supercell and I have 48 non equiv. (16 Ag, 16
> In, 16 S) atoms. I want chemical form like AgAl(0.5)In(0.5)S2. I am
> replacing 8 In atoms with 8 Al atoms. Finally, I have 16 Ag, 8 Al, 8 In and
> 16 S in struct file.
> Then, I do
> - x nn (nn-bondlength factor:2)
> copy case.struct_nn to case.struct. (After this step, I have 7 atoms "2
> Ag, 1 Al, 1 In, 3 S" in case.struct)
> - repeat x nn
> -  x sgroup
> warning: !!! Number of inequivalent atoms has changed. !!! Old value= 48
> New value= 7 warning: !!! Unit cell has been reduced.
> sgroup found: 17 (P 2 2 21)
>
> I think the space group shouldn't change.
> Is it true that the space group changes? Or am I making a mistake
> somewhere?
>
> Regards
>
>
>
>
>
>
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