<div dir="ltr">Dear Gavin,<div><br></div><div>Thanks for your reply. A restart solved my problem.</div><div><br></div><div>Regards</div><div><br></div><div>Lokanath</div></div><div id="DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
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</table><a href="#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2" width="1" height="1"></a></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 13, 2017 at 5:56 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<font face="Times New Roman">Enter in the terminal:<br>
<br>
echo $WIENROOT<br>
<br>
Does it return<br>
<br>
/cluster/home/lokanath/lib/<wbr>w215<br>
<br>
or<br>
<br>
/cluster/home/lokanath/lib/<wbr>w217<br>
<br>
Also:<br>
<br>
echo $PATH<br>
<br>
Does it contain:<br>
</font><br>
<font face="Times New Roman"><font face="Times New Roman">/cluster/home/lokanath/lib/<wbr>w215:</font></font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">/cluster/home/lokanath/<wbr>lib/w217<br>
<br>
when it should contain only the:<br>
</font></font></font><br>
<font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">/cluster/home/lokanath/lib/<wbr>w217<br>
<br>
</font></font></font></font></font>The "source ~/.bashrc"
likely can add the w217 line to the PATH, but it might not be able
to remove w215 from the PATH. To remove the w215, you have to
close and open a new terminal or restart the computer so that the
previous environmental variables are wiped and then the new
.bashrc is loaded.</font><div><div class="h5"><br>
<br>
<div class="m_5110336315822655920moz-cite-prefix">On 10/12/2017 6:13 AM, lokanath patra
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Fhokul,
<div><br>
</div>
<div>Thanks for your reply.<br>
<div><br>
</div>
<div>This is the Wien2k part of the .bashrc file.</div>
<div>
<div><br>
</div>
<div># added by WIEN2k: BEGIN</div>
<div>#
------------------------------<wbr>--------------------------</div>
<div>alias lsi="ls -aslp *.in*"</div>
<div>alias lso="ls -aslp *.output*"</div>
<div>alias lsd="ls -aslp *.def"</div>
<div>alias lsc="ls -aslp *.clm*"</div>
<div>alias lss="ls -aslp *.scf* */*.scf"</div>
<div>alias lse="ls -aslp *.error"</div>
<div>alias LS="ls -aslp | grep /"</div>
<div>alias pslapw="ps -ef |grep "lapw""</div>
<div>alias cdw="cd /usit/abel/u1/lokanath/WIEN2k"</div>
<div>export OMP_NUM_THREADS=1</div>
<div>#export LD_LIBRARY_PATH=.....</div>
<div>export EDITOR="vi"</div>
<div>export SCRATCH=./</div>
<div>export WIENROOT=/cluster/home/<wbr>lokanath/lib/w217</div>
<div>export W2WEB_CASE_BASEDIR=/usit/abel/<wbr>u1/lokanath/WIEN2k</div>
<div>export STRUCTEDIT_PATH=$WIENROOT/SRC_<wbr>structeditor/bin</div>
<div>export PDFREADER=acroread</div>
<div>export
PATH=$WIENROOT:$STRUCTEDIT_<wbr>PATH:$WIENROOT/SRC_IRelast/<wbr>script-elastic:$PATH:.</div>
<div>export OCTAVE_EXEC_PATH=${PATH}::</div>
<div>export OCTAVE_PATH=${STRUCTEDIT_PATH}<wbr>::</div>
<div><br>
</div>
<div>export PATH=$PATH:$WIENROOT:.</div>
<div>ulimit -s unlimited</div>
<div>alias octave="octave -p $OCTAVE_PATH"</div>
<div>#
------------------------------<wbr>--------------------------</div>
<div># added by WIEN2k: END</div>
</div>
<div><br>
</div>
<div>After that I did source .bashrc</div>
<div><br>
</div>
<div>Still I am getting the old version in case.scf file.</div>
<div><br>
</div>
<div>Regards,</div>
<div>Lokanath</div>
<div><br>
</div>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Oct 12, 2017 at 5:14 PM, Md.
Fhokrul Islam <span dir="ltr"><<a href="mailto:fislam@hotmail.com" target="_blank">fislam@hotmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div id="m_5110336315822655920m_-787407715523865486divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Looks like you haven't changed <span>$WIENROOT
in your .bashrc (or whatever shell you are using).</span></p>
<p>You need to change the $WIENROOT to the path of the
new directory where you have installed</p>
<p>Wien2k17.1.</p>
<p><br>
</p>
<p><span> <span> </span><span>$WIENROOT
= </span>/cluster/home/lokanath/lib/w<wbr>217</span><br>
</p>
<br>
<div><br>
</div>
<div>Fhokrul<br>
<br>
<br>
<br>
<div style="color:rgb(0,0,0)">
<hr style="display:inline-block;width:98%">
<div id="m_5110336315822655920m_-787407715523865486divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b>
Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tu<wbr>wien.ac.at</a>>
on behalf of lokanath patra <<a href="mailto:lokanath.patra007@gmail.com" target="_blank">lokanath.patra007@gmail.com</a>><br>
<b>Sent:</b> Thursday, October 12, 2017 7:27 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] Problem with Wien2k 17
installation</font>
<div> </div>
</div>
<div>
<div class="m_5110336315822655920h5">
<div>
<div dir="ltr">Dear all,
<div><br>
</div>
<div>I have installed Wien2k 17. To start
with some test calculation, I performed
spin polarized calculations with Ni.
Everything running fine. But when I
checked the case.scf file, it's still
showing the old version like following.</div>
<div><b><br>
</b></div>
<div>
<div><b>:LABEL1: Calculations in
/cluster/home/lokanath/WIEN2k/<wbr>Ni</b></div>
<div><b>:LABEL2: on login-0-1.local at Mon
Oct 2 20:22:29 CEST 2017</b></div>
<div><b>:LABEL3: using WIEN2k_14.2
(Release 15/10/2014) in
/cluster/home/lokanath/lib/w21<wbr>5</b></div>
<div><b>:LABEL4: using the command:
runsp_lapw -so -ec 0.0001 -NI</b></div>
<div><br>
</div>
<div>I have installed Wien2k in
/cluster/home/lokanath/lib/w21<wbr>7. </div>
<div><br>
</div>
<div>What might be the error??</div>
<div><br>
</div>
<div>Thank you and Regards,</div>
<div>Lokanath</div>
<div><br>
</div>
-- <br>
<div class="m_5110336315822655920m_-787407715523865486gmail_signature">
<div dir="ltr">Lokanath Patra
<div>Ph.D Scholar</div>
<div>Dept. of Physics</div>
<div>School of Applied and Basic
Sciences</div>
<div>Central University of Tamil Nadu</div>
<div>Thiruvarur</div>
<div>Tamil Nadu - 610101</div>
<div>Ph no - +91-8675834507</div>
</div>
</div>
</div>
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<div class="m_5110336315822655920gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">Lokanath Patra
<div>Ph.D Scholar</div>
<div>Dept. of Physics</div>
<div>School of Applied and Basic Sciences</div>
<div>Central University of Tamil Nadu</div>
<div>Thiruvarur</div>
<div>Tamil Nadu - 610101</div>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Lokanath Patra<div>Ph.D Scholar</div><div>Dept. of Physics</div><div>School of Applied and Basic Sciences</div><div>Central University of Tamil Nadu</div><div>Thiruvarur</div><div>Tamil Nadu - 610101</div><div>Ph no - +91-8675834507</div></div></div>
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