[Wien] QTL

[Doru Torumba]

Dear Jan,

We have been trying to get a nice output from qtl. We can provide now some
other details that could help to solve the problem.
First, if we look at the 14x14 matrix in the .outputq-file we see some very
large numbers in the imaginary part:

-case.outputq:

 IMAG:
...........
0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 60.504660
0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
0.000000  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
0.000000  0.000000-60.504660  0.000000  0.000000  0.000000  0.000000

Therefore we think there must be something else behind, not only an output
problem.

Then we have used as input in the .cf1-file, the matrices provided in the
Wien2k templates. Using the matrix from the 'case.cf_f_rel'-file we get into
the same problem, while if we use 'case.cf_f_nonrel' or 'case.cf_f_mm2' we
get a "normal" output (no '*****' entries).

I have attached the struct-file we use in our test case (bcc Ho) and the
matrix we use for the f-splitting.

Best regards,
Doru Torumba



----- Original Message ----- 
From: "Stefaan Cottenier" <stefaan.cottenier at fys.kuleuven.ac.be>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Saturday, March 12, 2005 10:59 AM
Subject: Re: [Wien] QTL


>
> Hello Jan,
>
> Thanks for your clarification. It looks like we're close to
> understanding it now :
>
> > I am a bit confused what kind of calculation you want to do. Is it
> > qtl -so -up? If you use SOC you run qtl only with -up option since both
> > spin channels are treated at the same time.
>
> Yes, that's what we want to do.
>
> > Back to your case. Having 6 olumns in the output is o.k. 1-3 refer to up
> > DOS 4-6 to down DOS. Is there still any problem after this
clarification?
>
> Partly. Although we understand now that having 6 columns is the desired
> behaviour, there are still '*****' entries in the output from qtl -so -up
:
>
> >>- case.qtl1 -up:
> >>
> >> LATTICE CONST.= 5.91350 5.91350 5.91350   FERMI ENERGY=   1.08090
> >>    0 < NMAT <    0   SPIN=2   NATO  1
> >> JATOM  1  MULT= 1  ISPLIT= 2  projected density of states
> >> BAND:   1
> >>  -2.47596  1 1.00000    0.00000 0.00002 0.00001 0.00000****************
> >>  -2.47596
> >>  -2.46503  1 1.00000    0.00000 0.00003 0.00003 0.00000****************
> >>  -2.46503
> >>  -2.44952  1 1.00000    0.00001 0.00004 0.00004 0.00000****************
> >>   ............
> >>  -2.31443
> >>  -2.31053  1 1.00000    0.00000 0.00000 0.00000 0.00034 0.00001 0.00035
> >>  -2.31053
> >>  -2.36510  1 1.00000    0.00000 0.00000 0.00000 0.00000 0.00010 0.00000
> >>  -2.36510
> >>  -2.32488  1 1.00000    0.00000 0.00000 0.00000 0.00018****************
>
>
> This is either a harmless problem with the output format (f-dn DOS very
> large), or garbage output that does not fit into the default format.
> Let's hope for the first reason... OK, we will print the numbers with
> different formatting, and check this also for other cases. We will let
> you know the result.
>
> Thanks,
> Stefaan
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