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

[Wasim Raja Mondal]

I am not able to figure out how to give h,k,l values to define x and z axis.

On Thu, Apr 9, 2020 at 8:39 PM Wasim Raja Mondal <wasimr.mondal at gmail.com>
wrote:

> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
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>>
>
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