Dear all I am doing GGA calculation for ABO3 perovskite with cubic structure (SrVO3). After using the qtl program, I am able to calculate PDOS for dxy,dyz,dxz, dz2 and dx2-y2 separately. However, the calculated dxy, dyz and dxz PDOS are non-generate (do not overlap). I understand that due to crystal symmetry the PDOS should be degenerate for these three.
I read here https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08943.html, but i am not able to understand why dx, dyz and dxz should not be degenerate. Please help me with this. Regards Asif
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