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Thank for your reply,</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Gavin Abo <gabo13279@gmail.com><br>
<b>Enviado:</b> miércoles, 20 de noviembre de 2024 09:36 p. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Asunto:</b> Re: [Wien] XCrySDen</font>
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<p>Check your .bashrc that the XCRYSDEN_TOPDIR variable is defined appropriately for your installation of xcrysden. For example, ensure that it is spelled correctly.</p>
<p><br>
</p>
<p>After performing</p>
<p><br>
</p>
<p>source ~/.bashrc</p>
<p><br>
</p>
<p>You should be able check if the variable got set with:<br>
</p>
<p><br>
</p>
<p>echo $XCRYSDEN_TOPDIR<br>
</p>
<p><br>
</p>
<p>If it looks set correctly to you, maybe you just need to kill and start w2web again:</p>
<p><br>
</p>
<p><a class="x_moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01987.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01987.html</a></p>
<p><a class="x_moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11246.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11246.html</a><br>
</p>
<p><br>
</p>
<p>Another last think you could try is an adjustment to the code file:<br>
</p>
<p><br>
</p>
<p><a class="x_moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23149.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23149.html</a><br>
</p>
<p><br>
</p>
<p>Kind Regards,</p>
<p>Gavin</p>
<p>WIEN2k user<br>
</p>
<p><br>
</p>
<div class="x_moz-cite-prefix">On 11/20/2024 5:03 PM, delamora wrote:<br>
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Dear WIEN2k users;</div>
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In October I sent a message;</div>
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<div style="direction:ltr">Now I have Linux Fedora 40 and I cannot use xcrysden 1.5</div>
<div style="direction:ltr">-------------------------</div>
<div style="direction:ltr">so I moved to Ubuntu and I followed the instructions in;</div>
<div style="direction:ltr"><a class="x_moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_OneAPI(ifort).pdf">https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_OneAPI(ifort).pdf</a><br>
</div>
<div style="direction:ltr"> </div>
<div style="direction:ltr">I have </div>
<div style="direction:ltr">WIEN2k-18.1 </div>
<div style="direction:ltr">WIEN2k-24.1</div>
<div style="direction:ltr">and both work fine except for XCrySDen relation with WIEN2k</div>
<div style="direction:ltr">In the WIEN2k interface I see; <br>
</div>
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<div style="direction:ltr"><a href="http://localhost:7890/util/structgen.pl?SID=276917" id="OWA54610743-d751-d22d-1452-046fc7f7bb40" class="x_OWAAutoLink" data-auth="NotApplicable"> StructGenTM</a>
<br>
</div>
<div style="direction:ltr"> <a href="http://localhost:7890/exec/initlapw.pl?SID=276917" id="OWA6e1352b4-c7e4-65af-4591-5084649f83ea" class="x_OWAAutoLink" data-auth="NotApplicable">initialize calc.</a>
<br>
<a href="http://localhost:7890/exec/scf.pl?SID=276917" id="OWA5f63c9ce-9255-ff6f-0a67-ea25762b4f5f" class="x_OWAAutoLink" data-auth="NotApplicable">run SCF</a>
<br>
<a href="http://localhost:7890/exec/single.pl?SID=276917" id="OWAa03a5229-19e6-76bb-2970-016301ed6a9d" class="x_OWAAutoLink" data-auth="NotApplicable">single prog.</a>
<br>
<a href="http://localhost:7890/exec/optimize.pl?SID=276917" id="OWA776fe67e-04fb-9240-fb1b-8037f09fc163" class="x_OWAAutoLink" data-auth="NotApplicable">optimize(V,c/a)</a>
<br>
<a href="http://localhost:7890/exec/min.pl?SID=276917" id="OWAbbc2fb31-b81c-fe98-df36-86c1cff2bdc5" class="x_OWAAutoLink" data-auth="NotApplicable">mini. positions</a></div>
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<div style="direction:ltr">so the "view structure" does not appear, and in <br>
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<div style="direction:ltr"><br>
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<div style="direction:ltr"><b><a href="http://localhost:7890/navig.pl?SID=276917&tasks=0" id="OWA6aaae289-51c4-f71c-fc00-644fbcc24b9b" class="x_OWAAutoLink" data-auth="NotApplicable">Tasks</a></b>
</div>
<div style="direction:ltr"> <a href="http://localhost:7890/exec/rho.pl?SID=276917" id="OWA7db46110-b2f4-3e10-1216-b8f733b2463d" class="x_OWAAutoLink" data-auth="NotApplicable">El. Dens.</a></div>
<div style="direction:ltr">(Electron Density)</div>
<div style="direction:ltr">the command "Calculate density with xcrysden" does not appear</div>
<div style="direction:ltr"><br>
</div>
<div style="direction:ltr">I can open XCrySDen, for example in "Al" when I go to the command "Open WIEN2k Struct File" I cannot put "Al.broyd1", I need to put "Al.struct"</div>
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</div>
<div style="direction:ltr">So the connection of XCrySDen with WIEN2k is very limited in both
<tt class="" style="color:rgb(0,0,0)">
<div style="direction:ltr">WIEN2k-18.1 </div>
<div style="direction:ltr">WIEN2k-24.1</div>
</tt></div>
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<div style="direction:ltr">Any suggestions?</div>
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<div style="direction:ltr">Saludos</div>
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<div style="direction:ltr">Pablo<br>
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<pre class="x_moz-quote-pre">_______________________________________________
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