[Wien] Small agr bug in spag.f

[Gavin Abo]

You're right.  The jatom definition (sec. 8.3.2 of 12.1 UG) indicates 
that only jatom 0 should be used unless "x lapw2 -qtl -band" is ran for 
jatom >0. Thanks for pointing out my user's mistake.  Sorry, the code is 
fine (expect if you consider that the program produces an output that 
probably shouldn't exist).

On 9/13/2012 1:57 PM, Zhu, Jianxin wrote:
> Once jatom is set to 1, it implies to do the heavy band plotting. Then 
> I don't see the point that one can avoid running "x lapw2 --qtl -band".
> This difference is mentioned in  UG 3.11.4 and 3.11.5  (I am still 
> looking at the UG 9-18-2008 version).
>
> JX
>
> 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: Thu, 13 Sep 2012 12:46:19 -0600
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at 
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
> Subject: Re: [Wien] Small agr bug in spag.f
>
>     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
>>

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