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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="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="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="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="moz-cite-prefix">On 11/20/2024 5:03 PM, delamora wrote:<br>
</div>
<blockquote type="cite"
cite="mid:BY5PR06MB66766F5D7EEA34E473D456CDCB212@BY5PR06MB6676.namprd06.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear WIEN2k users;</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
In October I sent a message;</div>
<div class="elementToProof"
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---------------------------------------<tt
class="elementToProof">
<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="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>
<div style="direction: ltr;"><br>
</div>
<div style="direction: ltr;"><a
href="http://localhost:7890/util/structgen.pl?SID=276917"
id="OWA54610743-d751-d22d-1452-046fc7f7bb40"
class="OWAAutoLink" data-auth="NotApplicable"
moz-do-not-send="true"> 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="OWAAutoLink" data-auth="NotApplicable"
moz-do-not-send="true">initialize calc.</a>
<br>
<a href="http://localhost:7890/exec/scf.pl?SID=276917"
id="OWA5f63c9ce-9255-ff6f-0a67-ea25762b4f5f"
class="OWAAutoLink" data-auth="NotApplicable"
moz-do-not-send="true">run SCF</a>
<br>
<a href="http://localhost:7890/exec/single.pl?SID=276917"
id="OWAa03a5229-19e6-76bb-2970-016301ed6a9d"
class="OWAAutoLink" data-auth="NotApplicable"
moz-do-not-send="true">single prog.</a>
<br>
<a href="http://localhost:7890/exec/optimize.pl?SID=276917"
id="OWA776fe67e-04fb-9240-fb1b-8037f09fc163"
class="OWAAutoLink" data-auth="NotApplicable"
moz-do-not-send="true">optimize(V,c/a)</a>
<br>
<a href="http://localhost:7890/exec/min.pl?SID=276917"
id="OWAbbc2fb31-b81c-fe98-df36-86c1cff2bdc5"
class="OWAAutoLink" data-auth="NotApplicable"
moz-do-not-send="true">mini. positions</a></div>
<div style="direction: ltr;"><br>
</div>
<div style="direction: ltr;">so the "view structure" does not
appear, and in <br>
</div>
<div style="direction: ltr;"><br>
</div>
<div style="direction: ltr;"><b><a
href="http://localhost:7890/navig.pl?SID=276917&tasks=0"
id="OWA6aaae289-51c4-f71c-fc00-644fbcc24b9b"
class="OWAAutoLink" data-auth="NotApplicable"
moz-do-not-send="true">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="OWAAutoLink" data-auth="NotApplicable"
moz-do-not-send="true">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>
<div style="direction: ltr;"><br>
</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>
<div style="direction: ltr;"><br>
</div>
<div style="direction: ltr;">Any suggestions?</div>
<div style="direction: ltr;"><br>
</div>
<div style="direction: ltr;">Saludos</div>
<div style="direction: ltr;"><br>
</div>
<div style="direction: ltr;">Pablo<br>
</div>
<div style="direction: ltr;"><br>
</div>
</tt></div>
<div
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class="elementToProof">
<tt>
</tt></div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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