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
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