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<p>When you close all terminals and open a new bash terminal, what
command are you using to open it? For example, are you using just:</p>
<p><br>
</p>
<p>xcrysden</p>
<p><br>
</p>
<p>Or are you having to use something similar to:</p>
<p><br>
</p>
<p>/home/username/xcrysden-1.6.2<br>
</p>
<p><br>
</p>
<p>If the later, the first issue could be that xcrysden is not in
your Linux environment's PATH.</p>
<p><br>
</p>
<p>In my Ubuntu instructions [1], xcrysden is installed with the apt
package manager, which automatically adds it to the Linux
environment.</p>
<p><br>
</p>
<p>If you have installed xcrysden yourself, such as with the source
code tar.gz file, it could be that you need to add it yourself.Â
For example, the Fedora example at [2] needed the following
additional line added later in the .bashrc file:<br>
</p>
<p><br>
</p>
<p>export PATH=$PATH:$XCRYSDEN_TOPDIR</p>
<p><br>
</p>
<p>Once xcrydsen runs with only having to type "xcrysden" in the
bash terminal, that environment needs loaded in w2web. In order
to do that, kill all w2web instances. The easiest way to do that
can be to restart (or shutdown then power up) the computer, or you
could use the "kill" command [3]. Finally, when you run the
"w2web" command in the terminal, it should load up the environment
when it starts up as a new instance. If successful, that usually
fixes the "view structure" as well as the xcrysden buttons for the
electron density and bandstructure.<br>
</p>
<p><br>
</p>
<p>[1]
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_gfortran.pdf">https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_gfortran.pdf</a><br>
</p>
<p>[2]
<a class="moz-txt-link-freetext" href="http://www.democritos.it/pipermail/xcrysden/2021-April/002050.html">http://www.democritos.it/pipermail/xcrysden/2021-April/002050.html</a></p>
<p>[3]
<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>Kind Regards,</p>
<p>Gavin</p>
<p>WIEN2k user<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 11/25/2024 8:46 PM, delamora wrote:<br>
</div>
<blockquote type="cite"
cite="mid:BY5PR06MB667665880121188ECCB5A570CB2F2@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>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Professor Blaha,</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thank you for your comments,</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Here I try to be more precise;</div>
<div id="x_x_divRplyFwdMsg" dir="ltr">
<div>Â </div>
</div>
<div style="direction: ltr; font-size: 11pt;"
class="elementToProof">You;</div>
<div style="direction: ltr; font-size: 11pt;"
class="elementToProof">Of course you cannot "visualize"
Al.broyd1Â ????</div>
<div style="direction: ltr; font-size: 11pt; color: rgb(0, 0, 0);"
class="elementToProof">
----</div>
<div style="direction: ltr; font-size: 11pt;">*** When one opens
XCrySDen in a terminal one touches</div>
<div style="direction: ltr; font-size: 11pt; color: rgb(0, 0, 0);">"File",
"Open WIEN2k ...", "Open WIEN2k Struct File"</div>
<div style="direction: ltr; font-size: 11pt; color: rgb(0, 0, 0);"
class="elementToProof">
This opens the Al directory, then one points to any "Al.***" and
it opens "Al.struct"</div>
<div style="direction: ltr; font-size: 11pt; color: rgb(0, 0, 0);"
class="elementToProof">
In my computer;</div>
<div style="direction: ltr; font-size: 11pt; color: rgb(0, 0, 0);"
class="elementToProof">
If I point to "Al.struct" it opens this file and I can see the
"Al" structure, but if I point to any other file, it tries to
open
<span
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif;">
"Al.xcr", therefore there is an error.</span></div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"
class="elementToProof">
***</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"
class="elementToProof">
<br>
You;<br>
Do you see the "view structure" tab in w2web ???</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"
class="elementToProof">
----</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"
class="elementToProof">
***No, I cannot see it</div>
<div style="direction: ltr; font-size: 11pt; color: rgb(0, 0, 0);">***Also
in</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"
class="elementToProof">
<b><a
href="http://localhost:7890/navig.pl?SID=276917&tasks=0"
id="OWAb3cf6007-64db-84c1-ab0c-0ccb5d5c2639"
class="x_x_OWAAutoLink" data-auth="NotApplicable"
moz-do-not-send="true">"Tasks</a></b></div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<b>Â <a href="http://localhost:7890/exec/rho.pl?SID=276917"
id="OWAacf2e21f-e542-4668-d513-bad61b5d545d"
class="x_x_OWAAutoLink" data-auth="NotApplicable"
moz-do-not-send="true">El. Dens.</a>Â ("Electron density
plots")"</b></div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
I do not see the XCrySDen line</div>
<div
style="direction: ltr; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"
class="elementToProof">
***In "Bandstructure" there is no XCrySDen line</div>
<div style="direction: ltr; font-size: 11pt;"
class="elementToProof">***</div>
<div style="direction: ltr; font-size: 11pt;"
class="elementToProof"><br>
</div>
<div style="direction: ltr; font-size: 11pt; color: rgb(0, 0, 0);"
class="elementToProof">
As <span
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif;">
you can see there is something missing in the XCrySDen
<=> WIEN</span>2k connection.</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Saludos</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Pablo</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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