<div dir="ltr"><p class="gmail-Standard"><span lang="EN-IN">Dear All</span></p><p class="gmail-Standard"><span lang="EN-IN">We are getting the following error when we are doing SCF calculations for large molecules but for smaller compounds it is fine.<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN"> </span>Error in LAPW2</p>

<p class="gmail-Standard"><span lang="EN-IN"> 'LAPW2' - can't open unit: 10                                                <span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN"> 'LAPW2' -        filename: /case.vector                                      <span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN"> 'LAPW2' -          status: unknown      form: unformatted                    <span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN"> </span></p>

<p class="gmail-Standard"><span lang="EN-IN">case.vector file is getting stored in the directory where my Cases are present, and it is stored in binary format.<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">Ideally, I think it should be stored in case directory itself. </span></p><p class="gmail-Standard">I tried the suggestions given in the mailing list. But I could not succeed.<br></p>

<p class="gmail-Standard"><span lang="EN-IN">Can somebody help me in this? </span></p>

<p class="gmail-Standard"><span lang="EN-IN">bashrc file looks like this:<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN"># added by WIEN2k: BEGIN<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN"># --------------------------------------------------------<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">alias lsi="ls -aslp *.in*"<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">alias lso="ls -aslp *.ou*"<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">alias lsd="ls -aslp *.def"<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">alias lsc="ls -aslp *.cl*"<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">alias lss="ls -aslp *.sc*"<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">alias lse="ls -aslp *.error"<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">alias pslapw="ps -ef |grep "lapw""<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">alias cdw="cd /home/mmk/WIEN2k/lapw"<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">export OMP_NUM_THREADS=1<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">#export LD_LIBRARY_PATH=.....<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">export EDITOR="emacs"<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">export SCRATCH=/home/mmk/WIEN2k/lapw<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">export WIENROOT=/home/mmk/wein2k<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">export W2WEB_CASE_BASEDIR=/home/mmk/WIEN2k/lapw<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">export PDFREADER=acroread<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">export OCTAVE_EXEC_PATH=${PATH}::<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">export OCTAVE_PATH=${STRUCTEDIT_PATH}::<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN"> </span></p>

<p class="gmail-Standard"><span lang="EN-IN">export PATH=$PATH:$WIENROOT:.<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">ulimit -s unlimited<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">alias octave="octave -p $OCTAVE_PATH"<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN"># --------------------------------------------------------<span></span></span></p>

<p class="gmail-Standard"><span lang="EN-IN">Thanking You</span></p><p class="gmail-Standard"><span lang="EN-IN">Sincerely yours</span></p><p class="gmail-Standard">-- <br></p><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Muralikrishna M<div>Assistant Professor<br></div><div>Department of Physics</div><div>Sri Sathya Sai Institute of Higher Learning</div><div>Prasanthinilayam</div><div>India </div><div>PIN 515134</div></div></div></div></div></div>
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