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

[Peter Blaha]

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
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Austria
+43-1-5880115671