[Wien] Re:Question about anatase TiO2

[phedra phedra]

Dear Wang,
With the structure file provided by Kevin, the DOS of Ti-3d is split into 
DZ2, DXY, DX2Y2 and DYZ.

Dr. Kevin and all wien users,
Although I get a band gap in the plots of DOS and bandstructure,  I am a bit 
suspicious of the correctness of the position.
Because I can not get a suitable bandgap when calculating the doped anatase 
TiO2 with the structure provided by Kevin. So today I check the case.struct 
file of pure anatase. I found that the position of O atom already 
automatically changed as the follow:
O(0, 0.25. 0.6654183)  (0, 0.75, 0.9154183)  (0, 0.75, 0.3345817)  (0.5, 
0.75, 0.5845817)
Which is different from the original position input:
O(0, 0.25. 0.665)  (0, 0.75, 0.915)  (0.5, 0.25, 0.835)  (0.5, 0.75, 0.585)

I am very poor in space group theory and it is urgent for me to calculate 
the bandstructure of anatase TiO2. How do you define the position of O along 
z axis? Please help me check the position of anatase TiO2 again. Thank you 
very much.
Best regards
Phedra

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