[Wien] Small agr bug in spag.f

[Zhu, Jianxin]

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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