<p dir="ltr">I use Wien 12.1. All my mBJ calculations have same error. :(</p>
<div class="gmail_quote">22 Ağu 2014 00:30 tarihinde &quot;Gavin Abo&quot; &lt;<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>&gt; yazdı:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">

  
    
  
  <div bgcolor="#FFFFFF" text="#000000">
    <div>What Wien2k version is this occurring
      with?  I &#39;assume&#39; you are using 13.1.  Hopefully, you are not
      using 12.1, because mBJ sometimes did not work in that older
      version due to a bug [ <a href="http://www.wien2k.at/reg_user/updates/" target="_blank">http://www.wien2k.at/reg_user/updates/</a> ].<br>
      <br>
      What Intel Fortran compiler version are you using?  I suspect that
      the problem is caused by the compiler making a bad lapw0
      executable.  That might happen if the compiler has a bug or bad
      compiler settings are used [
      <a href="http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html</a>
      ].<br>
      <br>
      Of course, the segmentation fault [
      <a href="http://en.wikipedia.org/wiki/Segmentation_fault" target="_blank">http://en.wikipedia.org/wiki/Segmentation_fault</a> ] might also
      happen because of other things like not having enough random
      access memory (RAM) [
      <a href="https://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/" target="_blank">https://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/</a>
      ].  Do you have enough free memory [
      <a href="http://www.cyberciti.biz/faq/linux-check-memory-usage/" target="_blank">http://www.cyberciti.biz/faq/linux-check-memory-usage/</a> ]?<br>
      <br>
      Is your Linux 32 or 64 bit?  Traditionally, 32 bit Linux cannot
      recognize more than 4 GB of RAM, even though you might have more
      physical memory than that in your computer case.  Though, some
      modern Linux distributions can get around that [
      <a href="http://linuxlookup.com/howto/use_more_4gb_memory_ubuntu_linux_32_bit" target="_blank">http://linuxlookup.com/howto/use_more_4gb_memory_ubuntu_linux_32_bit</a>
      ].<br>
      <br>
      I think it is not likely a problem with your calculation setup and
      steps, or your other mBJ calculations run fine except this one?<br>
      <br>
      On 8/21/2014 1:40 PM, hüsnü kara wrote:<br>
    </div>
    <blockquote type="cite">
      <p dir="ltr">forrtl: severe (174): SIGSEGV, segmentation fault
        occurred Image PC Routine Line Source libifcore.so.5
        00002AAAAC9BD1F8 Unknown Unknown Unknown libifcore.so.5
        00002AAAAC9E58F8 Unknown Unknown Unknown libifcore.so.5
        00002AAAACA12CFC Unknown Unknown Unknown libifcore.so.5
        00002AAAACA108AA Unknown Unknown Unknown lapw0 0000000000444DA5
        MAIN__ <font color="#ff0000">885 lapw0.F lapw0 </font>0000000000401D7C
        Unknown Unknown Unknown libc.so.6 0000003B17821A05 Unknown
        Unknown Unknown lapw0 0000000000401C79 Unknown Unknown Unknown
        &gt; stop error</p>
      <div class="gmail_quote">21 Ağu 2014 22:38 tarihinde &lt;<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>&gt;
        yazdı:<br type="attribution">
        <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
          What do you mean by &quot;It doesn&#39;t work&quot;? Which problem occurs?<br>
          <br>
          <br>
          On Thu, 21 Aug 2014, hüsnü kara wrote:<br>
          <br>
          <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
            Dear Wien Users,<br>
            <br>
            I tried to get mBJ Calculation for non-polarized case.<br>
            1- StructGen<br>
            2- Initialization Calc.<br>
            3- Run Scf<br>
            4- UserGuide 4.5.9 modified Becke-Johnson potential (mBJ)
            for band gaps<br>
            <br>
            It doesn&#39;t work. Please. Insides of some files are below:<br>
            <br>
            <br>
            inm.vresp:<br>
            <br>
            PRATT  0.0   NO   (BROYD/PRATT, extra charge (+1 for
            additional e), norm)<br>
            1.00            mixing FACTOR for BROYD/PRATT scheme<br>
            1.00  1.00      PW and CLM-scaling factors<br>
            9999  8         idum, HISTORY<br>
            <br>
            in0:<br>
            <br>
            TOT   28    (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ,
            29:revTPSS, 46:HTBS)<br>
            R2V      IFFT      (R2V)<br>
              60  60  60    1.00  1    min IFFT-parameters, enhancement
            factor, iprint<br>
            <br>
            in0_grr:<br>
            <br>
            TOT   50    (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ,
            29:revTPSS, 46:HTBS)<br>
            R2V      IFFT      (R2V)<br>
              60  60  60    1.00  1    min IFFT-parameters, enhancement
            factor, iprint<br>
            <br>
            inm:<br>
            <br>
            PRATT   0.0   YES  (BROYD/PRATT, extra charge (+1 for
            additional e), norm)<br>
            0.20            mixing FACTOR for BROYD/PRATT scheme<br>
            1.00  1.00      PW and CLM-scaling factors<br>
            9999  8         idum, HISTORY<br>
            <br>
            r2V:<br>
            <br>
                            exchange correlation potential BY 15.
            ITERATION (NORM: CLM=CLM*R*R)<br>
            <br>
            <br>
               ATOMNUMBER =  1<br>
               NUMBER OF LM  5<br>
            <br>
            <br>
               VLM(R) FOR L  0   M= 0<br>
            <br>
               -6.053303198190E-08-6.272629454912E-08-6.499597625308E-08-6.735637908397E-08<br>
               -6.982050077048E-08-7.237554738482E-08-7.503021850388E-08-7.779474999582E-08<br>
               -8.066836205066E-08-8.365904124296E-08-8.677068320155E-08-9.000927700758E-08<br>
                ............................................................................................................................................<br>
                ............................................................................................................................................<br>
            <br>
            <br>
            <br>
            Are there any problems in these files?<br>
            <br>
            Best regards,<br>
            --<br>
            <br>
            Hüsnü Kara<br>
          </blockquote>
        </blockquote>
      </div>
    </blockquote>
    <br>
  </div>

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<br></blockquote></div>