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    <div class="moz-cite-prefix">I think you should not ignore the
      problem in x dstart.<br>
      <br>
      My guess is that there might be a problem with the struct file,
      maybe with the RMT of one or more atom.<br>
      <br>
      For anyone to help further, you would have to provide the struct
      file.<br>
      <br>
      On 2/18/2013 4:08 AM, koushik pal wrote:<br>
    </div>
    <blockquote
cite="mid:CAMhFyZoN70uetr41hm_g=23yik+2ZpDaFd7MTsvDCCYemssbsQ@mail.gmail.com"
      type="cite">Dear sir,<br>
      I intended to run some calculations of a system having hexagonal
      crystal structure and 5 atoms in the unit cell. I have generated
      the correct structure (visualized with Xcrysden) with the
      StructGen tool of WIEN2K . But in the&nbsp;<b> </b><font size="-1"><b>initialize
          calc.</b> step, after <br>
        <font size="-1">doing&nbsp;</font> </font> <b>x dstart , </b>an
      error or warning (?) <b>: probleme mit log. ableitung </b>is
      coming<b>. </b>I am not able to understand this sentence. If I
      proceed with that, the calculations (scf or optimization) stop
      giving the following errors,<br>
      <br>
      <pre>forrtl: severe (24): end-of-file during read, unit 8, file /home/koushik/WIEN2k/Bi2Mg3/bimg-0/bimg-0.clmsum
Image              PC                Routine            Line        Source             
lapw0              00000000005355BA  Unknown               Unknown  Unknown
lapw0              0000000000534135  Unknown               Unknown  Unknown
lapw0              00000000004DB556  Unknown               Unknown  Unknown
lapw0              000000000049D436  Unknown               Unknown  Unknown
lapw0              000000000049CBA9  Unknown               Unknown  Unknown
lapw0              00000000004B9D86  Unknown               Unknown  Unknown
lapw0              00000000004B7C19  Unknown               Unknown  Unknown
lapw0              00000000004375CB  MAIN__                    529  lapw0.F
lapw0              0000000000403D1C  Unknown               Unknown  Unknown
libc.so.6          0000003249C1D994  Unknown               Unknown  Unknown
lapw0              0000000000403C29  Unknown               Unknown  Unknown

&gt;   stop error
</pre>
      I am stuck . Please help.<br>
      <br>
      <br>
      Thanks &amp; Regards.<br>
      <br>
      Koushik Pal<br>
      MS student<br>
      JNCASR, Bangalore<br>
      India<br>
      <br>
    </blockquote>
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