[Wien] TiNi3 struct

[Peter Blaha]

> >I checked TiNi3 in the ICSD and you should note that the coordinates of the
> >fourth atom -1/6 -1/3 1/4 should be entered as 5/6 2/3 1/4
> >looking at your struct file you have done it wrong
>
> I would like to repeat that from Reference book which I used, the positions
> for fourth Ni atom are the folowing
> +/ - (x,2x,1/4;     -2x,-x,1/4;      x,-x,1/4), x about 1/6.
>
> So, I entered for fourth atom only the position (1/6, 1/3, 1/4)
> You can't claim that it's incorrect. The next five positions StructGen
> generated automatically.
>
> I would like to emphasize the sign before brackets (+ and -).
> So,  we should have three atoms with z=1/4 and three with z=1-1/4=3/4.
> We can not have the position -1/6 -1/3 1/4.

No, you must "add" 1 to every negative coordinate (structgen does it
automatically for you).

My suspicion is that you entered the lattice parameters in Ang, but forgot
to set the proper unit=ANG in the structgenerator.
Wien saves it internally in bohr (and also the default input is in
bohr). Check the lattice parameters eg. in case.outputnn, where they are
listed in Bohr. Convert into Ang by multiplication with 0.529177 anc
check if it agrees with your ICSD reference.

                                      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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