PDOS of t2g and eg orbitals

Hello all,
How to plot the t2g and eg orbitals with qAgate?? It’s can only plot the total d orbital !!
PS: I calculated the PDOS with prtdos 3

Hello phialberta,

Thank you for your question and welcome in the Abinit forum.

First you have to verify that your symmetry is cubic and aligned along x y and z (not rotated like in a pnma 20 atoms).

Moreover, you have to to use prtdosm on top of prtdos 3 (see File-handling - abinit) to decompose properly your orbitals.

Let me know if it helps to resolve the problem.

Best,

Louis

Hello Louis,
Thank you a lot for your response. I resolve the problem by adding prtdosm 1 .
PS: It doesn’t depend on the symmetry !! I calculated the PDOS of tetragonal and cubic structures.

Best regards,

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