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<p>See previous post at the following link with additional details
on applying calLa_Pre_elast.patch:</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21884.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21884.html</a><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 9/6/2022 7:44 AM, AJAY SINGH VERMA
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:OSZP286MB10132908D6BDFA776072DC98E27E9@OSZP286MB1013.JPNP286.PROD.OUTLOOK.COM">
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Dear Sir,</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<tt>I am using WIEN2k 21.1 with the gfortran compiler.</tt></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<tt><br>
</tt></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<tt>For the patch work, do I need to add following<span
class="mr-3 flex-shrink-0" style="width:16px"><span
height="16" width="16" data-view-component="true"
class="octicon octicon-file color-fg-muted"></span>
</span>
<div class="flex-auto min-width-0 col-md-2 mr-3"><span
class="css-truncate css-truncate-target d-block width-fit"><a
class="js-navigation-open Link--primary"
title="calLa_Pre_elast.patch"
data-pjax="#repo-content-pjax-container"
data-turbo-frame="repo-content-turbo-frame"
href="https://github.com/gsabo/WIEN2k-Patches/blob/master/21.1/calLa_Pre_elast.patch"
moz-do-not-send="true">calLa_Pre_elast.patch</a> in
calLa_Pre_elast.f file of SRC_IRelast folder ?<span
class="css-truncate css-truncate-target d-block
width-fit markdown-title"></span></span>
</div>
<br>
</tt></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<tt>Patch is :<br>
</tt></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<tt>
<table class="diff-table js-diff-table tab-size"
data-tab-size="8"
data-diff-anchor="diff-1ce2eceedb64caa84b1230b78d1b83bb765b355597deb93acd2c4e7e3deb8868"
data-paste-markdown-skip="">
<tbody>
<tr data-position="0">
<td class="blob-code blob-code-inner blob-code-hunk"><br>
</td>
</tr>
<tr
data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9"
class="show-top-border">
</tr>
</tbody>
</table>
<table class="diff-table js-diff-table tab-size"
data-tab-size="8"
data-diff-anchor="diff-1ce2eceedb64caa84b1230b78d1b83bb765b355597deb93acd2c4e7e3deb8868"
data-paste-markdown-skip="">
<tbody>
<tr
data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9"
class="show-top-border">
<td class="blob-code blob-code-addition js-file-line"><span
class="blob-code-inner blob-code-marker
js-code-nav-pass " data-code-marker="+"><span
class="pl-mdr">310c310</span></span></td>
</tr>
<tr
data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9"
class="show-top-border">
</tr>
</tbody>
</table>
<table class="diff-table js-diff-table tab-size"
data-tab-size="8"
data-diff-anchor="diff-1ce2eceedb64caa84b1230b78d1b83bb765b355597deb93acd2c4e7e3deb8868"
data-paste-markdown-skip="">
<tbody>
<tr
data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9"
class="show-top-border">
<td class="blob-code blob-code-addition js-file-line"><span
class="blob-code-inner blob-code-marker
js-code-nav-pass " data-code-marker="+"><span
class="pl-md"><span class="pl-md"><</span> 101
format(' V0,B(GPa),BP,E0',3f15.4,f18.6)</span></span></td>
</tr>
<tr
data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9"
class="show-top-border">
</tr>
</tbody>
</table>
<table class="diff-table js-diff-table tab-size"
data-tab-size="8"
data-diff-anchor="diff-1ce2eceedb64caa84b1230b78d1b83bb765b355597deb93acd2c4e7e3deb8868"
data-paste-markdown-skip="">
<tbody>
<tr
data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9"
class="show-top-border">
<td class="blob-code blob-code-addition js-file-line"><span
class="blob-code-inner blob-code-marker
js-code-nav-pass " data-code-marker="+"><span
class="pl-ms">---</span></span></td>
</tr>
<tr
data-hunk="3b496b41da264fd1fb919020ef44ee3f962aa3b008630a6749f35bce4244eaf9"
class="show-top-border">
</tr>
</tbody>
</table>
<span class="blob-code-inner blob-code-marker js-code-nav-pass
" data-code-marker="+"><span class="pl-mi1"><span
class="pl-mi1">></span> 101 format(16x,3f15.4,f18.6)</span></span><br>
</tt></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<tt><br>
</tt></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<tt>Can you please tell me so.<br>
</tt></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> AJAY
SINGH VERMA <a class="moz-txt-link-rfc2396E" href="mailto:ajay_phy@hotmail.com"><ajay_phy@hotmail.com></a><br>
<b>Sent:</b> Tuesday, September 6, 2022 4:52 PM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:wien-request@zeus.theochem.tuwien.ac.at">wien-request@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-rfc2396E" href="mailto:wien-request@zeus.theochem.tuwien.ac.at"><wien-request@zeus.theochem.tuwien.ac.at></a>; wien zeus
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
<b>Subject:</b> Re: Error while running IRelast - calljob_lapw</font>
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style="font-family:Calibri,Helvetica,sans-serif;
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Dear Sir/Mam</div>
<div class="x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
As per your suggestion,</div>
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style="font-family:Calibri,Helvetica,sans-serif;
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<br>
</div>
<div class="x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
the result of following commands show that initIR_lapw is
executable</div>
<div class="x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
ls -all initIR_lapw <br>
-rwxr-xr-x 1 rashmi rashmi 20670 Sep 5 23:06 initIR_lapw<br>
</div>
<div class="x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
if [ -x initIR_lapw ]; then echo "File is executable"; else
echo "File is not executable"; fi</div>
<div class="x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
rely comes file is executable <br>
</div>
<div class="x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
what should be done next to remove error<br>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> AJAY
SINGH VERMA<br>
<b>Sent:</b> Tuesday, September 6, 2022 2:09 PM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:wien-request@zeus.theochem.tuwien.ac.at">wien-request@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-rfc2396E" href="mailto:wien-request@zeus.theochem.tuwien.ac.at"><wien-request@zeus.theochem.tuwien.ac.at></a>; wien zeus
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
<b>Subject:</b> Error while running IRelast - calljob_lapw</font>
<div> </div>
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<div class="x_x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
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Dear all,</div>
<div class="x_x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
While running elastic constant of cubic TiC, this is the
error encountered <br>
</div>
<div class="x_x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
root/Wien2k/SRC_IRelast/script-elastic/x: Command not found.
<div> \n stop error \n </div>
<div>clmextrapol_lapw did not extrapolate new density
because of missing TiC.rsp</div>
<div>head: cannot open 'TiC.inm' for reading: No such file
or directory</div>
<div>head: cannot open 'TiC.inm' for reading: No such file
or directory</div>
<div>no TiC.clmsum(_old) file found, which is necessary for
lapw0 !</div>
<div>grep: *scf1*: No such file or directory</div>
<div>grep: lapw2*.error: No such file or directory</div>
<div><br>
</div>
<div>> stop error</div>
<div>-----------------------------------------------------</div>
<div> </div>
<div>ERROR status in Styp3_-2.0</div>
<br>
</div>
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style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
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<div class="x_x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
I have tried earlier given solutions (below) but cant remove
error.<br>
</div>
<div class="x_x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div class="x_x_elementToProof"
style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<pre style="margin:0em"><ol><li><span> chmod +x *</span></li><li style="display:block"><span>
</span></li><li><span> </span>"Please move (not copy) initIR_lapw from SRC_IRelast/script-elastic to WIEN2k <span><pre>directory and then run it again."</pre></span><span></span></li><li><span> giving path in initIR_lapw</span></li></ol><div>
</div><div>Kindly help.
</div></pre>
</div>
</div>
</div>
</blockquote>
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