[Wien] bug in DOS input file?

[Viktor Zano]

Thanks  Eamon!!!
Are there  d-eg , d-t2g or do I have to calulated from the the other orbitals :
Does eg=dz^2&Dx^2-y^2?
And t2g=dxy&dyz&dxz ?
Thanks, Victor
----- Original Message -----
From: Eamon McDermott <eamon.mcdermott at usask.ca>
Date: Monday, October 10, 2011 0:10
Subject: Re: [Wien] bug in DOS input file?
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

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


____________________________
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU‎
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111009/ee3ebd2d/attachment-0001.htm>