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<div>Hi Gavin, </div>
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<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>
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<div>Cheers, </div>
<div><br>
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<div>Jianxin</div>
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<span style="font-weight:bold">From: </span>Gavin Abo <<a 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 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 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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