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.mon...@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 <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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