<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># --------------------------------------------------------</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/lokanath/lib/w217</div><div>export W2WEB_CASE_BASEDIR=/usit/abel/u1/lokanath/WIEN2k</div><div>export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin</div><div>export PDFREADER=acroread</div><div>export PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:.</div><div>export OCTAVE_EXEC_PATH=${PATH}::</div><div>export OCTAVE_PATH=${STRUCTEDIT_PATH}::</div><div><br></div><div>export PATH=$PATH:$WIENROOT:.</div><div>ulimit -s unlimited</div><div>alias octave="octave -p $OCTAVE_PATH"</div><div># --------------------------------------------------------</div><div># added by WIEN2k: END</div></div><div><br></div><div>After that I did source .bashrc</div><div><br></div><div>Still I am getting the old version in case.scf file.</div><div><br></div><div>Regards,</div><div>Lokanath</div><div><br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Oct 12, 2017 at 5:14 PM, Md. Fhokrul Islam <span dir="ltr"><<a href="mailto:fislam@hotmail.com" target="_blank">fislam@hotmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div id="m_-787407715523865486divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Looks like you haven't changed <span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">$WIENROOT in your .bashrc (or whatever
shell you are using).</span></p>
<p>You need to change the $WIENROOT to the path of the new directory where you have installed</p>
<p>Wien2k17.1.</p>
<p><br>
</p>
<p><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px"> <span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px"> </span><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">$WIENROOT
= </span>/cluster/home/lokanath/lib/<wbr>w217</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_-787407715523865486divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.<wbr>tuwien.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="h5">
<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/<wbr>w215</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/<wbr>w217. </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_-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>
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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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