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<DIV><FONT face=Arial size=2><FONT face="Times New Roman" size=3>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).<BR><BR>Doru Torumba<BR></FONT></FONT></DIV>
<DIV><FONT face=Arial size=2><FONT face="Times New Roman" size=3><BR>> I
asked Doru Torumba for advice, and this is the result:<BR>><BR>> Yes, you
have indeed a 10x10 matrix with complex entries. It consists of<BR>> 4 5x5
blocks: up-up, up-dn, dn-up, dn-dn. The first 5 rows are<BR>> m=-2,-1,0,1,2.
If you put a '*' then you sum in the output all lines<BR>> above the star
without star, and the line with the star itself.<BR>> Therefore, if you put a
star at the 3th line, you obtain the sum of -2,<BR>> -1 and 0. Not the m=0
itself as you want. To obtain that one, just<BR>> remove your star, and you
will get every m separately.<BR>><BR>> Stefaan<BR>><BR>> >Dear
Stefaan,<BR>> > The case.cf_d_nonrel from SRC_templates looks like
the following<BR>> ><BR>> >1. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0.<BR>> >0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0.<BR>> >0. 0. 0.
0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0.<BR>> >0. 0. 0. 0. 0. 0. 1. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.<BR>> >0.
0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0.<BR>> >0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0.
0.<BR>> >0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 1. 0. 0. 0. 0. 0. 0. 0.<BR>> >0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0.
0. 0. 0. 0.<BR>> >0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0.<BR>> >0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 1. 0.<BR>> ><BR>> >It is a 10x10 matrix with
complex entries. Do you have a different<BR>> >case.cf?<BR>>
><BR>> >Thanks,<BR>> >Chiung-Yuan<BR>> ><BR>> >On
12/5/05, Stefaan Cottenier <</FONT><A
href="mailto:Stefaan.Cottenier@fys.kuleuven.be"><FONT face="Times New Roman"
size=3>Stefaan.Cottenier@fys.kuleuven.be</FONT></A><FONT face="Times New Roman"
size=3>> wrote:<BR>> ><BR>> ><BR>> >>I did not check,
but as far as I remember the matrix you are refering to<BR>> >>is a 5x5
_complex_ matrix, and not a 10x10. You have to read it in pairs<BR>>
>>of numbers (real and imaginary part). If true, then your input was
not<BR>> >>correct for m=0.<BR>> >><BR>>
>>Stefaan<BR>> >><BR>> >><BR>> >><BR>>
>>>Dear all,<BR>> >>> I just get started using QTL to
calculate the partial DOS of 3d for<BR>> >>>different m's
(m=-2,-1,...,2). In order to check whether I am doing it<BR>>
>>>right, I compare the spin-up DOS plot of 3d(m=0) by QTL with the
one<BR>> >>>of 3dz^2 by TETRA. I expect that they have exactly the
same curve but<BR>> >>>they are kind of different. Their main peaks
have different values<BR>> >>>(QTL is 1.7 times larger than TETRA)
are off each other by 1 eV, and<BR>> >>>the satellite peaks around
are quite different.<BR>> >>> Here is the way I did for
3d(m=0) by QTL: I use case.cf_d_nonrel<BR>> >>><BR>>
>>><BR>> >>>from SRC_templates. If I understand it right,
the 1st~5th diagonal<BR>> >><BR>> >><BR>>
>>>entries of this 10x10 identity matrix represent 3d(m=-2,-1,...,2)
for<BR>> >>>spin up and 6th~10th for spin down. To obtain 3d(m=0)
spin up, I put<BR>> >>>only one star in front of the 3rd row, rename
it to case.cf1, use the<BR>> >>>following case inq<BR>>
>>><BR>> >>>SUMA<BR>>
>>>DOSYM /NOSYM<BR>>
>>>-.5 1.4<BR>> >>>0.17601<BR>>
>>>1
( number of atoms for which the DOS are<BR>calculated)<BR>> >>>1
2
( jatom latom)<BR>> >>><BR>> >>>and then run x qtl
-up. This generates case.qtlup1. Then I change<BR>> >>>"case.qtlup"
to "case.qtlup1" in uptetra.def, and run tetra<BR>>
>>>uptetra.def.<BR>> >>> My questions are: did I do the
right thing for 3d(m=0) by QTL? Did I<BR>> >>>compare QTL 3d(m=0)
and TETRA 3dz^2 in a correct way? Does such a<BR>> >>>comparison
make sense?<BR>> >>><BR>> >>>Thank you,<BR>>
>>>Chiung-Yuan<BR>>
>>>_______________________________________________<BR>>
>>>Wien mailing list<BR>>
>>>Wien@zeus.theochem.tuwien.ac.at<BR>>
>>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>>
>>><BR>> >>><BR>> >>><BR>>
>>><BR>> >>><BR>> >>Disclaimer: </FONT><A
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