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<div class="moz-cite-prefix">The issue is not with grace. The
problem only happens in a certain case. To reproduce, try the
following.<br>
<br>
1. In w2web, converge the scf cycle for the TiC example<br>
- Create TiC.struct with StructGen using the lattice and
atomic position parameters in the UG<br>
- Click through the "initialize calc." steps using default
values, except use no spin-polarization and 1000 k-points<br>
- Run the scf cycle with charge convergence of 0.0001<br>
2. After it converges in the 12 cycle, click Bandstructure under
Tasks<br>
- Click create TiC.klist_band with fcc<br>
- Click x lapw1 -band<br>
- 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)<br>
- Click x spaghetti<br>
- In a terminal, run: xmgrace TiC.bands.agr<br>
- 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.<br>
<br>
Note: Make sure that you don't do "x lapw2 -band -qtl" for a
band character plot, you will not get an error because <span
id="OLK_SRC_BODY_SECTION"><font face="Times New Roman">xmlabel1(:)=label1(:)
is reached inside of the if statement.</font></span><br>
<br>
On 9/13/2012 11:37 AM, Zhu, Jianxin wrote:<br>
</div>
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cite="mid:1A9F0F275F0DE54BA1FBF55D068937C724082ED8@ECS-EXG-P-MB05.win.lanl.gov"
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<div>Hi Gavin, </div>
<div><br>
</div>
<div>I couldn't reproduce the error you have. </div>
<div>Is this the issue with your grace? </div>
<div>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.</div>
<div><br>
</div>
<div>Cheers, </div>
<div><br>
</div>
<div>Jianxin</div>
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<span style="font-weight:bold">From: </span>Gavin Abo <<a
moz-do-not-send="true" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>><br>
<span style="font-weight:bold">Reply-To: </span>A Mailing
list for WIEN2k users <<a moz-do-not-send="true"
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Date: </span>Wed, 12 Sep 2012
13:32:51 -0600<br>
<span style="font-weight:bold">To: </span>A Mailing list for
WIEN2k users <<a moz-do-not-send="true"
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Subject: </span>[Wien] Small
agr bug in spag.f<br>
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<div bgcolor="#FFFFFF" text="#000000"><font face="Times New
Roman">Dear Prof. Blaha,<br>
<br>
This is to report a small bug in Wien2k 12.1.<br>
<br>
An error like the following might occur:<br>
<br>
xmgrace TiC.bands.agr<br>
<br>
Nonterminating string: TITLE "TiC atom 1
# k ene character<br>
syntax error: TITLE "TiC atom 1 # k
ene character<br>
<br>
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.<br>
<br>
SRC_spaghetti/spag.f<br>
--------------------<br>
if(jatom.eq.0) goto 206<br>
207 read(9,'(a80)',end=206) aline<br>
if(aline(2:5).eq.'JATO') then<br>
...<br>
xmlabel1(:)=label1(:) !line 430<br>
...<br>
endif<br>
endif<br>
...<br>
write(40,123) xmtitle, jatom_list(1), xmlabel1
#line 588<br>
--------------------<br>
<br>
Therefore, the following change is suggested in spag.f:<br>
<br>
xmlabel1 ='' !Add at line 406<br>
char0=0.01d0<br>
<br>
Best Regards,<br>
<br>
Gavin</font> </div>
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