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    <div class="moz-cite-prefix">Why is case.struct from your directory
      listing (with ls) in the directory xyz?  <br>
      <br>
      As you know, the directory name and filename must match [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13662.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13662.html</a>
      ].<br>
      <br>
      case.struct in directory case<br>
      <br>
      or<br>
      <br>
      xyz.struct in directory xyz<br>
      <br>
      On 2/16/2017 8:03 PM, Dr. K. C. Bhamu wrote:<br>
    </div>
    <blockquote
cite="mid:CAJYci+RsgG8QL=rX5AyocEoxsPdjP3XmQiYEXLo3Y7bbGLwsFQ@mail.gmail.com"
      type="cite">
      <div dir="ltr">Dear Gavin
        <div>Previously, I was tryied "x struct2xyz case.struct" and
          "struct2xyz case.struct" but I got the same error that  I
          mentioned in my previous email.</div>
        <div><br>
        </div>
        <div>Now, I tried the same command as you used but now getting
          similar/same error.</div>
        <div><br>
        </div>
        <div>Please have alook:</div>
        <div><br>
        </div>
        <div>kcbhamu@Lenovo-B570:~/xyz$ <b>ls</b></div>
        <div><b>case.struct</b></div>
        <div>kcbhamu@Lenovo-B570:~/xyz$ x struct2xyz</div>
        <div>forrtl: severe (24): end-of-file during read, unit 20, file
          /home/kcbhamu/xyz/xyz.struct</div>
        <div>Image              PC                Routine          
           Line        Source             </div>
        <div>struct2xyz         0000000000408AD7  Unknown              
          Unknown  Unknown</div>
        <div>struct2xyz         00000000004220B3  Unknown              
          Unknown  Unknown</div>
        <div>struct2xyz         0000000000403FAD  readstruct_          
               13  readstruct.f</div>
        <div>struct2xyz         0000000000402E12  MAIN__                
              31  struct2xyz.f</div>
        <div>struct2xyz         0000000000402A4E  Unknown              
          Unknown  Unknown</div>
        <div><b>libc.so.6</b>          00002BA2EBCE2830  Unknown        
                Unknown  Unknown</div>
        <div>struct2xyz         0000000000402949  Unknown              
          Unknown  Unknown</div>
        <div>0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w</div>
        <div>error: command   /home/kcbhamu/Wien2k_16/struct2xyz
          struct2xyz.def   failed</div>
        <div>kcbhamu@Lenovo-B570:~/xyz$</div>
        <div><br>
        </div>
        <div>I shall mention that similar error also occuring when I use
          struct2cif.</div>
        <div><br>
        </div>
        <div class="gmail_extra">Sincerely</div>
        <div class="gmail_extra">Bhamu</div>
        <div class="gmail_extra"><br>
        </div>
        <div class="gmail_extra">
          <br>
          <div class="gmail_quote">On Fri, Feb 17, 2017 at 6:21 AM,
            Gavin Abo <span dir="ltr"><<a moz-do-not-send="true"
                href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>
            wrote:<br>
            <blockquote class="gmail_quote" style="margin:0 0 0
              .8ex;border-left:1px #ccc solid;padding-left:1ex">I tried
              the case.struct file that you sent and followed the advice
              in the post at the link you sent. However, I'm not seeing
              the error that you report:<br>
              <br>
              username@computername:~/wienda<wbr>ta/case$ cat
              $WIENROOT/WIEN2k_VERSION<br>
              WIEN2k_16.1 (Release 12/12/2016)<br>
              username@computername:~/wienda<wbr>ta/case$ ls<br>
              case.struct<br>
              username@computername:~/wienda<wbr>ta/case$ x struct2xyz<br>
               Enter the unitcell-repetitions (like 0x0x0 or 1x1x1)<br>
               NX NY NZ=<br>
              1 1 1<br>
              struct2xyz END<br>
              0.0u 0.0s 0:02.28 0.0% 0+0k 0+16io 0pf+0w<br>
              username@computername:~/wienda<wbr>ta/case$ ls -l <a
                moz-do-not-send="true" href="http://case.xyz"
                rel="noreferrer" target="_blank">case.xyz</a><br>
              -rw-rw-r-- 1 username username 3088 Feb 16 17:40 <a
                moz-do-not-send="true" href="http://case.xyz"
                rel="noreferrer" target="_blank">case.xyz</a><br>
              <br>
              On 2/16/2017 2:17 PM, Dr. K. C. Bhamu wrote:<br>
              <blockquote class="gmail_quote" style="margin:0 0 0
                .8ex;border-left:1px #ccc solid;padding-left:1ex">
                Dear Wien2k Users<br>
                <br>
                I am trying to convert my struct file into xyz format
                but I am getting below error:<br>
                <br>
                forrtl: severe (66): output statement overflows record,
                unit -5, file Internal Formatted Write<br>
                Image              PC                Routine  Line     
                  Source<br>
                struct2xyz         0000000000408AD7  Unknown   Unknown 
                Unknown<br>
                struct2xyz         00000000004301BA  Unknown   Unknown 
                Unknown<br>
                struct2xyz         000000000042E4AA  Unknown   Unknown 
                Unknown<br>
                struct2xyz         0000000000402DE8  MAIN__       69 
                struct2xyz.f<br>
                struct2xyz         0000000000402A4E  Unknown   Unknown 
                Unknown<br>
                libc.so.6          00002B199E5B3830  Unknown   Unknown 
                Unknown<br>
                struct2xyz         0000000000402949  Unknown   Unknown 
                Unknown<br>
                <br>
                I went through mailing list and there is only one
                thread: <a moz-do-not-send="true"
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06332.html"
                  rel="noreferrer" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>msg06332.html</a> 
                 which could not solve my problem.<br>
                <br>
                My complier is MKL+ifort on ubuntu Laptop with
                Wien2k_16.1 code.<br>
                <br>
                The struct file is attached here.<br>
                <br>
                The struct2xyz.f file is kept at the end of this email.<br>
                <br>
                Please suggest me how to solve this problem.<br>
                <br>
                Sincerely<br>
                Bhamu<br>
              </blockquote>
            </blockquote>
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