[Wien] d_z2 DOS from TETRA and QTL

[Chiung-Yuan Lin]

Dear all,
   I just get started using QTL to calculate the partial DOS of 3d for
different m's (m=-2,-1,...,2). In order to check whether I am doing it
right, I compare the spin-up DOS plot of 3d(m=0) by QTL with the one
of 3dz^2 by TETRA. I expect that they have exactly the same curve but
they are kind of different. Their main peaks have different values
(QTL is 1.7 times larger than TETRA) are off each other by 1 eV, and
the satellite peaks around are quite different.
   Here is the way I did for 3d(m=0) by QTL: I use case.cf_d_nonrel
from SRC_templates. If I understand it right, the 1st~5th diagonal
entries of this 10x10 identity matrix represent 3d(m=-2,-1,...,2) for
spin up and 6th~10th for spin down. To obtain 3d(m=0) spin up, I put
only one star in front of the 3rd row, rename it to case.cf1, use the
following case inq

SUMA
DOSYM       /NOSYM
-.5 1.4
0.17601
1                      ( number of atoms for which the DOS are calculated)
1 2                    ( jatom  latom)

and then run x qtl -up. This generates case.qtlup1. Then I change
"case.qtlup" to "case.qtlup1" in uptetra.def, and run tetra
uptetra.def.
  My questions are: did I do the right thing for 3d(m=0) by QTL? Did I
compare QTL 3d(m=0) and TETRA 3dz^2 in a correct way? Does such a
comparison make sense?

Thank you,
Chiung-Yuan