[Wien] d_z2 DOS from TETRA and QTL

[Chiung-Yuan Lin]

Dear Stefaan,
  The case.cf_d_nonrel from SRC_templates looks like the following

1. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.
0. 0.  1. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.
0. 0.  0. 0.  1. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.
0. 0.  0. 0.  0. 0.  1. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.
0. 0.  0. 0.  0. 0.  0. 0.  1. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.
0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  1. 0.  0. 0.  0. 0.  0. 0.  0. 0.
0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  1. 0.  0. 0.  0. 0.  0. 0.
0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  1. 0.  0. 0.  0. 0.
0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  1. 0.  0. 0.
0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  1. 0.

It is a 10x10 matrix with complex entries. Do you have a different
case.cf?

Thanks,
Chiung-Yuan

On 12/5/05, Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be> wrote:
> I did not check, but as far as I remember the matrix you are refering to
> is a 5x5 _complex_ matrix, and not a 10x10. You have to read it in pairs
> of numbers (real and imaginary part). If true, then your input was not
> correct for m=0.
>
> Stefaan
>
> >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
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> >
> >
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