DOSCAR - order of d orbitals

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jelenajelic · #1 Post by **jelenajelic** » Tue Oct 23, 2007 5:58 pm

I have a DOSCAR that I made with a spin polarized calculation. In the DOSCAR for individual atoms there are 19 columns (1 for energy, 2 for each orbital). It seems obvious that the order for the p-orbitals should be px, py, pz. However I am not sure about the d orbitals: dz2, d(x2-y2) dxy, dxz, dyz ?
Thank's

#2 Post by **admin** » Wed Oct 24, 2007 9:42 am

the order is
s, p_y, p_z, p_x, d_xy, d_yz, d_z2-r2, d_xz, d_x2-y2,
i.e. (l,-m, ..... l,0, ..... l,+m)

fzhou · #3 Post by **fzhou** » Wed Dec 12, 2007 2:42 pm

Is the same true for projection with both RWIGS and with PAW (LORBIT=10,11,12)?

And true for the order of the LDA+U occupation matrix?

thanks

#4 Post by **admin** » Thu Dec 13, 2007 7:27 am