[Wien] Small agr bug in spag.f

[Gavin Abo]

The issue is not with grace.  The problem only happens in a certain 
case.  To reproduce, try the following.

1. In w2web, converge the scf cycle for the TiC example
     - Create TiC.struct with StructGen using the lattice and atomic 
position parameters in the UG
     - Click through the "initialize calc." steps using default values, 
except use no spin-polarization and 1000 k-points
     - Run the scf cycle with charge convergence of 0.0001
2. After it converges in the 12 cycle, click Bandstructure under Tasks
    - Click create TiC.klist_band with fcc
    - Click x lapw1 -band
    - Click edit TiC.insp, copy/paste the fermi value on the screen into 
the file and change jatom value to 1 (there is no error if jatom is 0)
    - Click x spaghetti
    - In a terminal, run: xmgrace TiC.bands.agr
    - At least on my system, the error appears in the terminal because 
spag.f wrote ^@ characters in the agr file (without the fix) since 
xmlabel(:) is undefined.

    Note: Make sure that you don't do "x lapw2 -band -qtl" for a band 
character plot, you will not get an error because xmlabel1(:)=label1(:) 
is reached inside of the if statement.

On 9/13/2012 11:37 AM, Zhu, Jianxin wrote:
> Hi Gavin,
>
> I couldn't reproduce the error you have.
> Is this the issue with your grace?
> Also I don't see any change with this part of generating the agr file 
> when version 12.1 is compared with  version 11.1.
>
> Cheers,
>
> Jianxin
>
>
>
> From: Gavin Abo <gsabo at crimson.ua.edu <mailto:gsabo at crimson.ua.edu>>
> Reply-To: A Mailing list for WIEN2k users 
> <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>>
> Date: Wed, 12 Sep 2012 13:32:51 -0600
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at 
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
> Subject: [Wien] Small agr bug in spag.f
>
>     Dear Prof. Blaha,
>
>     This is to report a small bug in Wien2k 12.1.
>
>     An error like the following might occur:
>
>     xmgrace TiC.bands.agr
>
>     Nonterminating string:  TITLE "TiC          atom  1 #    k      
>     ene     character
>     syntax error:  TITLE "TiC          atom  1  #    k ene     character
>
>     The xmlabel is set for the case shown in the code below. For other
>     cases, xmlabel is uninitialized and garbage out is written in the
>     agr file.
>
>     SRC_spaghetti/spag.f
>     --------------------
>           if(jatom.eq.0) goto 206
>      207  read(9,'(a80)',end=206) aline
>               if(aline(2:5).eq.'JATO') then
>         ...
>         xmlabel1(:)=label1(:) !line 430
>         ...
>         endif
>           endif
>         ...
>           write(40,123) xmtitle, jatom_list(1), xmlabel1 #line 588
>     --------------------
>
>     Therefore, the following change is suggested in spag.f:
>
>           xmlabel1 ='' !Add at line 406
>           char0=0.01d0
>
>     Best Regards,
>
>     Gavin
>     _______________________________________________ Wien mailing list
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>
>
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