[Wien] the parameters "jatom" and "jtype" in case.insp for bandstructure seem not working

[Bing Zhou]

Dear Xavier,
I changed 0.02 to 0.2, and I DID run "x lapw1 -band", "x lapw2 -band -qtl" and "x spaghetti", however, the bandstructure keeps the same except the title such as "TiC atom 1p size 0.20" changed.
I am so curious why it happens.
Best wishes,
Bing


From: Rocquefelte <xavier.rocquefelte at cnrs-imn.fr>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Monday, May 27, 2013 7:28:01 PM
Subject: Re: [Wien] the parameters "jatom" and "jtype" in case.insp for bandstructure seem not working



Dear Bing,

The multipication factor appears to be too small.

2      4    0.02                    # jatom, jtype, size  of heavier plotting 

You should put a larger one, i.e.:

2      4   0.2                    # jatom, jtype, size  of heavier plotting

One more point, did you do the following sequence:

x lapw1 -band
x lapw2 -band -qtl
x spaghetti

Indeed, you need a proper case.qtl file to plot the character on the bands.

Regards

Xavier




Le 5/27/2013 1:19 PM, Bing Zhou a écrit :

Dear Xavier,
>Many thanks for your help! I changed TiC.insp file as suggested, however, either "jatom" or "jtype" works at all. I copy the TiC.insp file as following:
> 
>### Figure configuration
> 5.0   3.0                         # paper offset of plot
>10.0  15.0                         # xsize,ysize [cm]
> 1.0   4                           # major ticks, minor ticks
> 1.0   1                           # character height, font switch
> 1.1   0    0                      # line width, line switch, color switch
>### Data configuration            
>-13.0  8.0  2                      # energy range, energy switch (1:Ry, 2:eV)
>1      0.74250                      # Fermi switch,  Fermi-level (in Ry units)
>1   999                            # number of bands for heavier plotting   1,1
>2      4    0.02                    # jatom, jtype, size  of heavier plotting
> 
>Could you please give me further suggestions/comments?
> 
>Best wishes,
> 
>Bing
> 
> 
>
>
>From: Rocquefelte mailto:xavier.rocquefelte at cnrs-imn.fr
>To: A Mailing list for WIEN2k users mailto:wien at zeus.theochem.tuwien.ac.at 
>Sent: Monday, May 27, 2013 4:55:31 PM
>Subject: Re: [Wien] the parameter "jtype" in case.insp for bandstructure seems not working
>
>
>
>You must also change the line switch.
>
>### Figure configuration
> 5.0   3.0                         # paper offset of plot
>10.0  15.0                         # xsize,ysize [cm]
> 0.50  4                           # major ticks, minor ticks
> 1.0   1                           # character height, font switch
> 1.1   0    0                      # line width,line switch, color switch
>
>
>Line switch:
>  0...dots
>  1...lines
>  2...lines and open circle
>  3...lines and filled circles
>
>Only the line switch 0, 2 and 3 allows to see the projected characters (s, p, d...).
>
>Best Regards
>
>Xavier
>
>
>
>Le 5/27/2013 5:41 AM, Bing Zhou a écrit :
>
>
>>
>>Dear all,
>>I try to plot bandstructure for my minerals, and I used TiC as an example to get myself familar to the procedure, however, not matter what "jtype" in TiC.insp is, only the total bandstructure was shown instead of p, s or d states I chose. Could you please let me know how to make "jtype" work?
>>Thank you in advance!
>>Bing
>>
>>
>>
>> 
>>
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