[Wien] Decomposition of Density of States

[Guoping Zhang]

Dear Dr. Blaha,
For some reason, my message below did not get posted.

Would you please kindly check it to see whether my email address is in your
database?
Thanks!

Guoping
-------------------------------------------
Dear Prof. Blaha and Wien2k users,

Greetings!

I have a short question on the density of states decomposition for
CrO2 with spin polarized calculation. It has rutile TiO2 structure,
but with a small distortion along the apex oxygen atom.

My case.qtlup file has the following heading

 LATTICE CONST.=  8.3560  8.3560  5.5146   FERMI ENERGY=   0.50182
 1048 < NMAT < 1090   SPIN=2   NAT=  2      SO 0
 JATOM  1  MULT= 2  ISPLIT= 8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
 JATOM  2  MULT= 4  ISPLIT= 8  tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3

According to the UG, "The m-decomposed DOS (e.g. pz , py , px ) is
given with respect to the local coordinate system", but when I plot
DOS of DZ2 for Cr (atom 1) and compare it with Fig. 4 of PRL Vol. 80,
4305 (1998), Dz2 looks more like their Dxy. Then I check the rotation
matrix of Cr atom (which is the same as in the Appendix of UG) to see
whether the decomposition is for the rotated atom, but the rotation is
45 degree rotation with respect to the $c$ axis, so there is no way
Dz2 could become Dxy.

Therefore, I wonder whether WIEN2k uses a different local coordinate
from the above literature where the z axis is from the Cr at the body
center to the apex oxygen.

I have searched the mail list, but could not find an easy answer. I
also tried to simply rotate d orbitals using 5x5 rotation matrix, but
I have to know which axis orbitals DZ2,DX2Y2,DXY,DXZ,DYZ use.

Thanks a lot in advance!

Best regards,

Guoping
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200121/926f580e/attachment.html>