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<div class="moz-cite-prefix">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).<br>
<br>
On 9/13/2012 1:57 PM, Zhu, Jianxin wrote:<br>
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<div>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".</div>
<div>This difference is mentioned in UG 3.11.4 and 3.11.5 (I
am still looking at the UG 9-18-2008 version). </div>
<div><br>
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JX</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>Thu, 13 Sep 2012
12:46:19 -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>Re: [Wien]
Small agr bug in spag.f<br>
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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>
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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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PADDING-TOP: 3pt">
<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><br>
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style="BORDER-LEFT: #b5c4df 5 solid; PADDING:0 0 0
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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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