[Wien] bug in DOS input file?

[Eamon McDermott]

The configure_int_lapw script is a bit slow to execute, especially on
structures with large numbers of atoms/large QTL files. You will get output
like your sample if you use w2web to check case.int before the script has
finished running.

I assume you are using w2web to configure case.int; there is a link to view
STDOUT provided once you input your desired states. Use the 'reload in
reverse order' button to watch the script's output until the top line is '
case.int is ready for using.'. Then you should have a correct case.int.

Regards,
--
Eamon McDermott
M.Sc Student
Physics and Engineering Physics
University of Saskatchewan
eamon.mcdermott at usask.ca
Office: +1-306-966-6380
Scheduling: http://doodle.com/eamon.mcdermott


On 2011-10-09, at 3:49 PM, Viktor Zano wrote:

Dear WIEN2K users
I'm trying to make Density of states plot.
After I  configure the input-file for TETRA (case.int), excut it, usually
editing that case.int file doesn't give me the states that I configure. I
think that this is a long time bug.
Does anyone know how to deal with it?
For instance:
After configuring "total  2 tot,d,d-eg,d-t2g 3 tot,d,d-eg,d-t2g" (without
blanks in strings) I get the case.int:
Title
 -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>;de)
    1    N   0.000        # NUMBER OF DOS-CASES specified below, G/L/B
broadening (Ry)
    0    1   total        # atom, case=column in qtl-header, label
    1    1   Atom1 tot
    1    2   Atom1 s
    1    3   Atom1 p
    2    1   Atom2 tot

or something more complicated (composed with 2 parts)
Title
 -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>de)
    1    N   0.000        # NUMBER OF DOS-CASES specified below, G/L/B
broadening (Ry)
    0    1   total        # atom, case=column in qtl-header, label
    1    1   Atom1 tot
    1    2   Atom1 s
    1    3   Atom1 p
    2    1   Atom2 tot


phase7_SP             #Title
 -1.000   0.00250   1.200  0.003     #Emin, DE, Emax, Gauss-Broad
     5                               #Number of DOS
     0 1 total-DOS
     2 1 tot-Fe1
     2 7 d-Fe1
     3 1 tot-Fe2
     3 7 d-Fe2

Is anyone knows all the codes the edit manualy? meaning "2 7 d-Fe1" is atom2
(which is Fe1), d electrons. But what is the code 2 dz2, dx2y2, etc. or
d-t2g and t-eg?

Thanks, Victor





____________________________
Victor Y. Zenou
PhD student
Department of Materials Engineering
BGU

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