<div dir="ltr"><div dir="ltr"><div dir="ltr">RESPECTED SIR <div><br><div><br></div><div>as you told me to install oneAPI so i did it and now it is installed but there is a problem with Wien2k previously I have Wien2k 19.01 and now I installed Wien2k 21.1. </div><div><br></div><div>please tell me how to uninstall the older version so that the new one comes into account</div><div><br></div><div>again there is a problem that is</div><div><br></div><div><table border="1" style="font-family:Helvetica,Arial,sans-serif;border:0px;padding:2px;background-color:rgb(240,240,240)"><tbody><tr style="border:0px;padding:0px"><td style="border:0px;padding:0px"><pre style="font-family:Courier,fixed">/home/naincy/WIEN2k_21.1/lapw1: Command not found.
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/naincy/WIEN2k_21.1/lapw1 lapw1.def failed
</pre></td></tr></tbody></table></div><div><br></div><div> you told me to do ./siteconfig, i already did it but this comes</div><div><br></div><div> <b> ***********************************************************************<br> * Update a package from its SRC_XX.tar.gz file *<br> ***********************************************************************<br> <br>Available packages:<br>ls: No match.<br>ls: No match.<br> Specify the name of the package XX (e.g. lapw1): lapw1<br>SRC_lapw1.tar.gz does not exist. Please check.<br><br> ***********************************************************************<br> * Update a package from its SRC_XX.tar.gz file *<br> ***********************************************************************<br> <br>Available packages:<br>ls: No match.<br>ls: No match.<br> Specify the name of the package XX (e.g. lapw1): </b><br></div><div><br></div><div>lapw1.tar.gz is not present only two folders <b>lapw1para_lapw </b>and<b> lapw1para_lapw</b>.<b>orig</b> exists and I m not able to correct it please help me out.</div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 4 Jan 2023 at 17:26, Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto">What you sent describes the issue:<div dir="auto"><pre style="white-space:pre-wrap;font-family:courier,fixed;font-size:medium;background-color:rgb(240,240,240)">/home/naincy/WIEN2k_21.1/nn: Command not found</pre>That means you did not compile it correctly. Go back and check for errors during the compilation when you did siteconfig. For instance, go to /home/Nancy/WIEN_21.1, do ./siteconfig and recompile just nn (for instance).</div><div dir="auto"><br></div><div dir="auto">Look at the errors.</div><div dir="auto"><br></div><div dir="auto"><div dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 4, 2023, 04:44 naincy Pandit <<a href="mailto:naincypandit42@gmail.com" target="_blank">naincypandit42@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Prof. Blaha sir and Wien2k users,<div><br></div><div><br></div><div><pre style="white-space:pre-wrap;background:transparent;text-align:justify;font-family:"Liberation Mono",monospace;font-size:10pt"> i am working with Wien2k_21.1 version with Ubuntu 22.04 with oneAPI installed recently after installation i m geeting this type of error</pre></div><div><pre style="font-family:Courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)"> stop error
error: command /home/naincy/WIEN2k_21.1/nn nn.def failed
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
/home/naincy/WIEN2k_21.1/nn: Command not found.
next is nn
file BaZrS3.struct_setrmt generated
atom Z RMT-max RMT
Use of uninitialized value $rmt[3] in sprintf at /home/naincy/WIEN2k_21.1/setrmt_lapw line 249, line 41.
Use of uninitialized value $rmt[2] in sprintf at /home/naincy/WIEN2k_21.1/setrmt_lapw line 249, line 32.
Use of uninitialized value $rmt[1] in sprintf at /home/naincy/WIEN2k_21.1/setrmt_lapw line 249, line 19.
Use of uninitialized value $rmt[0] in sprintf at /home/naincy/WIEN2k_21.1/setrmt_lapw line 249, line 10.
readline() on closed filehandle NN at /home/naincy/WIEN2k_21.1/setrmt_lapw line 163.
readline() on closed filehandle NN at /home/naincy/WIEN2k_21.1/setrmt_lapw line 152.
error: command /home/naincy/WIEN2k_21.1/nn nn.def failed
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
/home/naincy/WIEN2k_21.1/nn: Command not found.</pre><pre style="font-family:Courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)"><pre style="color:rgb(34,34,34);background:transparent;white-space:pre-wrap;text-align:justify;font-family:"Liberation Mono",monospace;font-size:10pt">i tried to solve my problem using this link</pre><pre style="color:rgb(34,34,34);background:transparent;white-space:pre-wrap;text-align:justify;font-family:"Liberation Mono",monospace;font-size:10pt"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07912.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07912.html</a></pre><pre style="color:rgb(34,34,34);background:transparent;white-space:pre-wrap;text-align:justify;font-family:"Liberation Mono",monospace;font-size:10pt">also tried this <a href="https://www.youtube.com/watch?v=nify81ZbzkU" rel="noreferrer" target="_blank">https://www.youtube.com/watch?v=nify81ZbzkU</a></pre><pre style="color:rgb(34,34,34);background:transparent;white-space:pre-wrap;text-align:justify;font-family:"Liberation Mono",monospace;font-size:10pt">but it didnot worked.</pre><pre style="color:rgb(34,34,34);background:transparent;white-space:pre-wrap;text-align:justify;font-family:"Liberation Mono",monospace;font-size:10pt"><br></pre><pre style="color:rgb(34,34,34);background:transparent;white-space:pre-wrap;text-align:justify;font-family:"Liberation Mono",monospace;font-size:10pt">please guide me and give your valueable response.</pre></pre><pre style="font-family:Courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)"><br></pre></div></div>
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