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 <pbl...@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 > > > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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