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

[Peter Blaha]

If you want that the z-axis points towards a neighboring atom, 
typically, such a h,k,l for the z-axis is simply the "approximate" 
difference vector between 2 atoms.

For x it is then a bit more difficult, because it should be another 
"difference vector", but the h,k,l must be in addition orthogonal to the 
z-direction.

Am 10.04.2020 um 02:39 schrieb 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 
> <mailto: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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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671