[Wien] how to define new z and x axis in case.qtl file by visualizing structure

[Wasim Raja Mondal]

Dear Prof. Blaha,
                         Thank you for pointing it out. Do you have any
guess value for putting h,k,l value in case.qtl file to define new x and z
axis for V2O3 corundum structure?

Regards
Wasim

On Thu, Apr 9, 2020 at 2:13 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> But in that case you will NOT get the splitting given in that paper, but
> an approximate eg/t2g splitting.
> The a1g (d-z2) orbital in V2O3 does NOT point towards an oxygen, but in
> between 3 oxygens.
>
> Am 09.04.2020 um 03:48 schrieb Wasim Raja Mondal:
> > Dear All,
> >               Anybody have defined x and z axis such that d orbital come
> > close to oxygen lob. How can I do that after observing polyhedral
> > data. For example, I am giving an example of V atom surrounded by oxygen
> > polyhedral....
> >
> > Bond: l(V3-O4) =  2.11146(0) Å
> >
> >     3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> >     8      O4  O  0.55347  0.75000  1.05347 ( 0, 0, 1)+ x, y, z
> >
> >
> >
> >
> > Bond: l(V3-O1) =  2.11146(0) Å
> >
> >     3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> >     5      O1  O -0.05347  0.75000  0.75000 (-1, 0, 0)+ x, y, z
> >
> >
> >
> > Bond: l(V3-O2) =  2.01618(0) Å
> >
> >     3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> >     6      O2  O  0.44653  0.25000  0.94653 ( 0, 0, 0)+ x, y, z
> >
> >
> >
> > Bond: l(V3-O5) =  2.01617(0) Å
> >
> >     3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> >     9      O5  O  0.05347  0.25000  1.25000 ( 0, 0, 1)+ x, y, z
> >
> >
> >
> > Bond: l(V3-O6) =  2.11146(0) Å
> >
> >     3      V3  V  0.14898  0.44693  0.85102 ( 0, 0, 0)+ x, y, z
> >
> >    10      O6  O  0.25000  0.75000  0.44653 ( 0, 0, 0)+ x, y, z
> >
> >
> >
> > Thanks
> >
> > Wasim
> >
> >
> >
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>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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