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<p>When reinstalling WIEN2k, so that I don't have to change the
WIENROOT variable in my .bashrc (or .cshrc), I move or delete the
old WIEN2k installation directory so that it can installed again
in the same location.</p>
<p>Also, it looks like you might have accidentally navigated to the
wrong option in siteconfig.</p>
<p>It looks like you selected "U Update a package" when you probably
wanted "R Compile/Recompile".<br>
</p>
<p>The "U Update a package" is for updating an individual package
and typically not used for a full installation.</p>
<p>There used to be a block [1] that I thought explained that well
on the WIEN2k updates page, but it currently is no longer there
[2]. That block was as follows.<br>
</p>
<p><font color="#0000ff">To update from previous versions you can
either download and install the complete package (highly
recommended when upgrading from a rather old version) or
download and update only individual packages (the ones which
have been changed according to the list given below):<br>
<br>
SRC_w2web: just expand: gunzip SRC_w2web.tar.gz;tar -xvf
SRC_w2web.tar<br>
SRC: expand and cp the respective shell-script to $WIENROOT:
gunzip SRC.tar.gz;tar -xvf SRC.tar;cp SRC/CORRECTED_SCRIPT_lapw
.<br>
For all other packages (Fortran programs) use the "update"
option of siteconfig_lapw. </font><br>
</p>
[1]
<a class="moz-txt-link-freetext" href="https://web.archive.org/web/20200219062310/http://susi.theochem.tuwien.ac.at/reg_user/updates/">https://web.archive.org/web/20200219062310/http://susi.theochem.tuwien.ac.at/reg_user/updates/</a><br>
[2] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a><br>
<p>Best Regards,</p>
Gavin<br>
WIEN2k user<br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 1/6/2023 12:53 AM, naincy Pandit
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAArEHfMynq0i8FoTkPRUqP+yk5t_aqR=P18XXh_BwTT+G8y=RQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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
style="font-family:Helvetica,Arial,sans-serif;border:0px;padding:2px;background-color:rgb(240,240,240)"
border="1">
<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"
moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true">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"
moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true" class="moz-txt-link-freetext">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" moz-do-not-send="true" class="moz-txt-link-freetext">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">
</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)">
</pre>
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