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Thank you ,</div>
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I can open</div>
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XCrySDen</div>
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in a terminal, but when I try to open</div>
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Al.struct</div>
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I point with my mouse to</div>
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---</div>
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Al.broyd1</div>
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---</div>
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and I get this reply</div>
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error renaming "Al.xcr": no such file or directory</div>
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error renaming "Al.xcr": no such file or directory</div>
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while executing</div>
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"file rename -force $head.xcr xc_str2xcr.$system(PID)"</div>
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(procedure "wnOpenSFile" line 54)</div>
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invoked from within</div>
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"wnOpenSFile"</div>
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invoked from within</div>
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".menu.vmfile.menu.wien invoke active"</div>
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("uplevel" body line 1)</div>
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invoked from within</div>
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"uplevel #0 [list $w invoke active]"</div>
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(procedure "tk::MenuInvoke" line 50)</div>
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invoked from within</div>
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"tk::MenuInvoke .menu.vmfile.menu.wien 1"</div>
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(command bound to event)</div>
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---</div>
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so, instead of opening</div>
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Al.broyd1</div>
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---</div>
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it tries to open</div>
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---</div>
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Al.xcr</div>
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---</div>
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So, my feeling is that there is a problem in WIEN2k <=> XCrySDen</div>
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<br>
</div>
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When I try to use WIEN2k-18.1 which worked well with Fedora, I get the same problems.</div>
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<br>
</div>
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Pablo</div>
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Thank for your reply,</div>
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<div dir="ltr" id="x_divRplyFwdMsg"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><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</span>
<div> </div>
</div>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">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>
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</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">After performing</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">source ~/.bashrc</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">You should be able check if the variable got set with:</p>
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</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">echo $XCRYSDEN_TOPDIR</p>
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</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">If it looks set correctly to you, maybe you just need to kill and start w2web again:</p>
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</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01987.html" id="OWA8f37933b-47a4-2745-ddb9-2120c5683beb" class="x_x_moz-txt-link-freetext OWAAutoLink" style="margin-top: 0px; margin-bottom: 0px;" data-auth="NotApplicable">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01987.html</a></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11246.html" id="OWAddda143b-492f-fbee-f50a-75a26bc07003" class="x_x_moz-txt-link-freetext OWAAutoLink" style="margin-top: 0px; margin-bottom: 0px;" data-auth="NotApplicable">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11246.html</a></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">Another last think you could try is an adjustment to the code file:</p>
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</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23149.html" id="OWA21e06d4d-494f-a90c-42d5-f56456c6d90a" class="x_x_moz-txt-link-freetext OWAAutoLink" style="margin-top: 0px; margin-bottom: 0px;" data-auth="NotApplicable">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23149.html</a></p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">Kind Regards,</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">Gavin</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;">WIEN2k user</p>
<p style="direction: ltr; margin-top: 0px; margin-bottom: 0px;"><br>
</p>
<div style="direction: ltr;">On 11/20/2024 5:03 PM, delamora wrote:</div>
<blockquote>
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Dear WIEN2k users;</div>
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In October I sent a message;</div>
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---------------------------------------<tt class="x_x_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 href="https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_OneAPI(ifort).pdf" id="OWAa58c8673-bbd3-9352-a160-8a8eed1dd0f9" class="x_x_moz-txt-link-freetext OWAAutoLink" data-auth="NotApplicable">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>
<div style="direction: ltr;"><a href="http://localhost:7890/util/structgen.pl?SID=276917" id="OWA499b2ecb-31e3-46d7-0192-e2276132a165" class="x_x_OWAAutoLink" data-auth="NotApplicable"> StructGenTM</a>
<br>
</div>
<div style="direction: ltr;"> <a href="http://localhost:7890/exec/initlapw.pl?SID=276917" id="OWA981f004a-3f7a-0a91-43e7-5f483e273dc4" class="x_x_OWAAutoLink" data-auth="NotApplicable">initialize calc.</a>
<br>
<a href="http://localhost:7890/exec/scf.pl?SID=276917" id="OWA69c85e31-54cd-d985-5228-fc19ab9eeccf" class="x_x_OWAAutoLink" data-auth="NotApplicable">run SCF</a>
<br>
<a href="http://localhost:7890/exec/single.pl?SID=276917" id="OWA763334dd-fe07-38cf-1505-f63fcdbe881c" class="x_x_OWAAutoLink" data-auth="NotApplicable">single prog.</a>
<br>
<a href="http://localhost:7890/exec/optimize.pl?SID=276917" id="OWAb3ce04aa-8093-5253-0665-192e7d9c7c66" class="x_x_OWAAutoLink" data-auth="NotApplicable">optimize(V,c/a)</a>
<br>
<a href="http://localhost:7890/exec/min.pl?SID=276917" id="OWA518ddd67-62a1-e392-460d-5d21f3196c8e" class="x_x_OWAAutoLink" data-auth="NotApplicable">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="OWA965f0ff1-d4c2-0cc6-db19-e5560b88436d" class="x_x_OWAAutoLink" data-auth="NotApplicable">Tasks</a></b>
</div>
<div style="direction: ltr;"> <a href="http://localhost:7890/exec/rho.pl?SID=276917" id="OWA4eb4b895-29c5-1684-a9c4-b35faccb2038" class="x_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>
<div style="direction: ltr;"><br>
</div>
<div style="direction: ltr;">So the connection of XCrySDen with WIEN2k is very limited in both
<tt style="color:rgb(0,0,0)" class="">
<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>
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<tt></tt></div>
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<fieldset class="x_x_moz-mime-attachment-header"></fieldset>
<pre><div style="direction: ltr;">_______________________________________________
Wien mailing list
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" id="OWAec5e44ae-b0fc-db93-7b68-9f206f10b80a" class="x_x_moz-txt-link-abbreviated OWAAutoLink">Wien@zeus.theochem.tuwien.ac.at</a>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" id="OWA2e0915da-dc10-7b4f-6baa-138da54ee7e5" class="x_x_moz-txt-link-freetext OWAAutoLink" data-auth="NotApplicable">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" id="OWA64a12b4c-5d0d-0a8a-f5e9-1577652fd3c9" class="x_x_moz-txt-link-freetext OWAAutoLink" data-auth="NotApplicable">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</div></pre>
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