[Wien] projected DOS of Ti in rutile

[Peter Blaha]

No, once you have the PDOS in a particular coordinate system, you cannot transfer it into
another, since you lost all relevant phase information.

You need to do such rotations on the wavefunctions (Alm,...) before squaring them.

The program QTL with a proper input is able to do this, althoug it is not so straight forward.

Dong Su schrieb:
> Dear Wien2K users:
> I have a technical question regarding projection of DOS of Ti in rutile. (I searched this question on the mail list but have not found any clue though it should be a easy question)
> 
> 
> I am working on a case of rutile structure, where I am interested in the projected DOS of Ti atom. 
> I would like to know the projected DOS along x1, y1,z1 coordinates (C1)of the unit cell. I think what we I got from Wien2k calculation is the projected DOS according to the x2,y2,z2 coordinates of Ti atom(C2).
> How can I transfer the results C2 to C1? 
> 
> My current way is to find the "Local ROT Matrix" D in case.struct
> since D*c1=c2,
> the new projected DOS at C1,( px1, py1, pz1)should be  D(-1)(Px,Py,Pz)(Px,Py,Pz are the calculated DOS  )
> 
> 
> 
> Is this method correct? or there are other methods?
> 
> Thanks
> 
> Dong SU,Ph.D
> Dept. Of Physics, Arizona State University
> P.O. Box 871504
> Tempe, Arizona 85287-1504
> Phone: 480-965-6327
> Fax: 480-965-7954
> E-mail: dong.su at asu.edu
> 
> 
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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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