[Wien] ISPLIT

[Peter Blaha]

1) "eg-t2g" is exact only in a cubic case. TiO2 is distorted.
2) Nevertheless, one could call these states approximately eg-t2g.
    However, such a definition depends on the local coordinate system.
    Eg-t2g is defined when the x,y,z axis point exactly towards the
    ligands (O atoms). This is NOT AT ALL true for TiO2.
3) In TiO2 a non-unity local rotation matrix occurs. This means, your
    coordinate system is not even along the crystal axis. And in this
    coordinate system, a d-x2-y2 and d-z2 orbital are NOT the "eg"-orbitals.
4) I guess there are two possibilities: Either workout a proper local
    rotation matrix which you must put into case.struct just before
    you run "x lapw2 -qtl"; or check the code (lapw2). At some time we had
    an undocumented feature (input in case.in2), which made such a rotation.
    I don't know if it is still in and working.

hazem salem schrieb:
> Here is the plot attached
> 
> ----- Original Message ----
> From: hazem salem <salemhadihazem at yahoo.com>
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Sent: Wednesday, December 19, 2007 2:08:51 PM
> Subject: [Wien] ISPLIT
> 
>  Dear all,
>              I'm plotting the PDOS of TiO2. In order to get the eg and 
> t2g bands of  Ti, i did the following:
> 1. used ISPILT=2 in the structure file
> 2. run lapw1 for a converged calculation
> 3. run lapw2 -qtl
> 4. x tetra
> So I modefied the case.int <http://case.int/> according to the case.qtl 
> file.
> But I couldn't see the splitting in the eg-t2g bands.
> Can anybody help me to undertand.
> I attach the PDOS plot of the eg-t2g bands
>  
> Thanks in advance
> Hazem
>  
>  
>  
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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