[Wien] d_z2 DOS from TETRA and QTL
Chiung-Yuan Lin
cylinwn at gmail.com
Fri Dec 9 22:34:28 CET 2005
Dear Doru and Stefaan,
Thanks a lot for pointing this out. I misunderstood QTL and
thought that FULL sums all subshell, while SUMA sums only
the line with a star. Now it's all clear. I will use FULL to generate
all m's and compare m=0 by QTL with dz^2 by TETRA.
Chiung-Yuan
On 12/9/05, Doru Torumba <Doru.Torumba at fys.kuleuven.be> wrote:
>
> 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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