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Dear Sir,</div>
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<br>
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<tt>I am using WIEN2k 21.1 with the gfortran compiler.</tt></div>
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<tt><br>
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<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">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>
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<tt>Patch is :<br>
</tt></div>
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<tt>
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<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>
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<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>
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<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>
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<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>
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<tt>Can you please tell me so.<br>
</tt></div>
<div id="appendonsend"></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> AJAY SINGH VERMA <ajay_phy@hotmail.com><br>
<b>Sent:</b> Tuesday, September 6, 2022 4:52 PM<br>
<b>To:</b> wien-request@zeus.theochem.tuwien.ac.at <wien-request@zeus.theochem.tuwien.ac.at>; wien zeus <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: Error while running IRelast - calljob_lapw</font>
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Dear Sir/Mam</div>
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As per your suggestion,</div>
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the result of following commands show that initIR_lapw is executable</div>
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ls -all initIR_lapw <br>
-rwxr-xr-x 1 rashmi rashmi 20670 Sep 5 23:06 initIR_lapw<br>
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if [ -x initIR_lapw ]; then echo "File is executable"; else echo "File is not executable"; fi</div>
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rely comes file is executable <br>
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what should be done next to remove error<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> AJAY SINGH VERMA<br>
<b>Sent:</b> Tuesday, September 6, 2022 2:09 PM<br>
<b>To:</b> wien-request@zeus.theochem.tuwien.ac.at <wien-request@zeus.theochem.tuwien.ac.at>; wien zeus <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Error while running IRelast - calljob_lapw</font>
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Dear all,</div>
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<br>
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While running elastic constant of cubic TiC, this is the error encountered <br>
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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>
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<div>> stop error</div>
<div>-----------------------------------------------------</div>
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<div>ERROR status in Styp3_-2.0</div>
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I have tried earlier given solutions (below) but cant remove error.<br>
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<pre style="margin:0em"><ol><li><span> chmod +x *</span></li><li style="display:block"><span><br></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><br></div><div>Kindly help.<br></div></pre>
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