[Wien] d_z2 DOS from TETRA and QTL

[Doru Torumba]

To be more exact: if you use SUMA in the case.inq file, you need '*' before each line in case.cf1. Or, alternatively, you can use FULL in the case.inq file and in this way all 2(2l+1) components of the l-subshell are calculated (see userguide, page 100).

Doru Torumba


> I asked Doru Torumba for advice, and this is the result:
>
> Yes, you have indeed a 10x10 matrix with complex entries. It consists of
> 4 5x5 blocks: up-up, up-dn, dn-up, dn-dn. The first 5 rows are
> m=-2,-1,0,1,2. If you put a '*' then you sum in the output all lines
> above the star without star, and the line with the star itself.
> Therefore, if you put a star at the 3th line, you obtain the sum of -2,
> -1 and 0. Not the m=0 itself as you want. To obtain that one, just
> remove your star, and you will get every m separately.
>
> Stefaan
>
> >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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