[Wien] an error in telnes2

[Ruijuan Xiao]

Dear Jorissen Kevin,

When I use TELNES2 to calculate the Co-L23 edge, the calculated spectrum isn't consistent with the experimental one. I found that the profile of the calculated spectrum is much like the density of states of Co p states above Fermi level, however, actually, the L23 edge mainly corresponds to the transition to the unoccupied Co d states in the dipole selection rule. So I look into the source code "ddensityofstates.f". From line 176 to line 198, it gives the DOS of d states and f states, corresponding to the column "DOS_2" and "DOS_3" in the *.dos file. I think there is a little error made here. For example, for isplit=8, the states are "tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3", so it should be "idos(3,2)=7, idos(4,2)=13". While in the source code, it is "idos(3,2)=6, idos(4,2)=12" , what it calculated is PZ and DYZ states. And for other values of isplit, this error also exists.It seems that all the values for idos(3,2) and idos(4,2) should be added one.


Best regards,

Sincerely,
Ruijuan Xiao
Institute of Physics,
Chinese Academy of Sciences