<div dir="ltr">I am not able to figure out how to give h,k,l values to define x and z axis.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 9, 2020 at 8:39 PM Wasim Raja Mondal <<a href="mailto:wasimr.mondal@gmail.com">wasimr.mondal@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Prof. Blaha,<div> 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?</div><div><br></div><div>Regards</div><div>Wasim</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 9, 2020 at 2:13 AM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">But in that case you will NOT get the splitting given in that paper, but <br>
an approximate eg/t2g splitting.<br>
The a1g (d-z2) orbital in V2O3 does NOT point towards an oxygen, but in <br>
between 3 oxygens.<br>
<br>
Am 09.04.2020 um 03:48 schrieb Wasim Raja Mondal:<br>
> Dear All,<br>
> Anybody have defined x and z axis such that d orbital come <br>
> close to oxygen lob. How can I do that after observing polyhedral <br>
> data. For example, I am giving an example of V atom surrounded by oxygen <br>
> polyhedral....<br>
> <br>
> Bond: l(V3-O4) = 2.11146(0) Å<br>
> <br>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z<br>
> <br>
> 8 O4 O 0.55347 0.75000 1.05347 ( 0, 0, 1)+ x, y, z<br>
> <br>
> <br>
> <br>
> <br>
> Bond: l(V3-O1) = 2.11146(0) Å<br>
> <br>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z<br>
> <br>
> 5 O1 O -0.05347 0.75000 0.75000 (-1, 0, 0)+ x, y, z<br>
> <br>
> <br>
> <br>
> Bond: l(V3-O2) = 2.01618(0) Å<br>
> <br>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z<br>
> <br>
> 6 O2 O 0.44653 0.25000 0.94653 ( 0, 0, 0)+ x, y, z<br>
> <br>
> <br>
> <br>
> Bond: l(V3-O5) = 2.01617(0) Å<br>
> <br>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z<br>
> <br>
> 9 O5 O 0.05347 0.25000 1.25000 ( 0, 0, 1)+ x, y, z<br>
> <br>
> <br>
> <br>
> Bond: l(V3-O6) = 2.11146(0) Å<br>
> <br>
> 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z<br>
> <br>
> 10 O6 O 0.25000 0.75000 0.44653 ( 0, 0, 0)+ x, y, z<br>
> <br>
> <br>
> <br>
> Thanks<br>
> <br>
> Wasim<br>
> <br>
> <br>
> <br>
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> <br>
<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
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Austria<br>
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