[Wien] d_z2 DOS from TETRA and QTL

[Stefaan Cottenier]

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
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>  
>


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm