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    <div class="moz-cite-prefix">Sorry, those code line numbers are for
      WIEN2k 16.1.  For example, if you are using WIEN2k 14.2, the line
      numbers should be 998 instead of 1354 and 1006 instead of 1365 in
      SRC_hf/calc_h.F.<br>
      <br>
      On 5/18/2017 8:19 AM, Gavin Abo wrote:<br>
    </div>
    <blockquote type="cite"
      cite="mid:98db9f4f-5dab-93c7-1729-71b2aa741a09@crimson.ua.edu">
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      <div class="moz-cite-prefix">Unfortunately, I think that error
        message can tell you "why" the calculation stopped, but it might
        not tell you the initial "cause" of it.  That is likely because
        the issue that caused it happened earlier in the calculation
        (perhaps lapw1?).  The vector file size is smaller than the
        vectorhf_old.  I'm not sure if they should be the same size or
        not.  If so, perhaps you need to restart the calculation in the
        lapw1 step (-s lapw1) to regenerate the vector file instead of
        starting with the hf step (-s hf), which I believe comes later
        in the calculation from that of lapw1, or you might just have to
        start the calculation over from scratch.<br>
        <br>
        In SRC_hf/calc_h_2.F, you should see:<br>
        <br>
        line 1354: <br>
        !_COMPLEX call
        zheev('V','U',nbf,ham,nbf,enknew,workdiag,2*nbf-1,rworkdiag,info)<br>
        <br>
        line 1365:<br>
                if (info .ne. 0) then<br>
                  print *, 'info=', info<br>
                  stop 'error in calc_h_2: info not equal to 0'<br>
                endif<br>
        <br>
        From the code above, you can see that there likely should be a
        little more error information available from the "print *,
        'info=', info" statement that you did not report.  I believe
        this should have been printed to the standard output (terminal
        or std output file if you are using a queuing system).<br>
        <br>
        Depending on the value of the info variable, the calculation
        seems to have stopped because it encountered an illegal value or
        there was a convergence problem [1]:<br>
        <br>
                INFO is INTEGER<br>
                  = 0:  successful exit<br>
                  < 0:  if INFO = -i, the i-th argument had an
        illegal value<br>
                  > 0:  if INFO = i, the algorithm failed to
        converge; i<br>
                        off-diagonal elements of an intermediate
        tridiagonal<br>
                        form did not converge to zero.<br>
        <br>
        Perhaps, the software developers of the hf code have further
        insight than I currently do into what could resolve the problem.<br>
        <br>
        [1]
        <a class="moz-txt-link-freetext"
href="http://www.netlib.org/lapack/explore-html/df/d9a/group__complex16_h_eeigen_ga70c041fd19635ff621cfd5d804bd7a30.html#ga70c041fd19635ff621cfd5d804bd7a30"
          moz-do-not-send="true">http://www.netlib.org/lapack/explore-html/df/d9a/group__complex16_h_eeigen_ga70c041fd19635ff621cfd5d804bd7a30.html#ga70c041fd19635ff621cfd5d804bd7a30</a><br>
        <br>
        On 5/18/2017 5:52 AM, Luis Ogando wrote:<br>
      </div>
      <blockquote type="cite"
cite="mid:CANpt3siXfVCMUbkKKc_GxtHPKhEZFjHLOxGjAGYx1DhYC0GYzA@mail.gmail.com">
        <div dir="ltr">
          <div>
            <div>   I do not know if it is relevant, but my calculation
              is complex (-c).<br>
            </div>
               Thank you again,<br>
          </div>
                              Luis<br>
          <br>
        </div>
        <div class="gmail_extra"><br>
          <div class="gmail_quote">2017-05-18 8:29 GMT-03:00 Luis Ogando
            <span dir="ltr"><<a href="mailto:lcodacal@gmail.com"
                target="_blank" moz-do-not-send="true">lcodacal@gmail.com</a>></span>:<br>
            <blockquote class="gmail_quote" style="margin:0 0 0
              .8ex;border-left:1px #ccc solid;padding-left:1ex">
              <div dir="ltr">
                <div>
                  <div>
                    <div>
                      <div>
                        <div>Dear Wien2k community,<br>
                          <br>
                        </div>
                           I am trying to calculate the dielectric
                        function for wurtzite GaP using -hf and -so as
                        previously discussed (  <a
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14603.html"
                          target="_blank" moz-do-not-send="true">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg14603.html</a> 
                        ).<br>
                      </div>
                         There was a shut down of the machine during
                      the  hf  execution in the first step of the
                      calculation  (  run_lapw -hf ...  ). When the
                      machine came back, I removed the case.vectorhf
                      (case.vectorhf_old is still there) and
                      case.energyhf.  Then, I executed  <br>
                      <br>
                      run_lapw -hf -NI -s hf -ec 0.0001 -cc 0.0001 -i
                      200<br>
                      <br>
                    </div>
                    trying to restart the calculation (non-parallel
                    execution due to the HF x SO issue discussed in the
                    previous messages above). <br>
                  </div>
                     The calculation restarted without a problem, but
                  when the the case.vectorhf reached 187MB (less than a
                  half of the expected size, see below) I got an error.<br>
                  <br>
                  -rw-r--r-- 1 luisoda luisoda 187M Mai 18 03:51
                  GaPwurtHSE-DielSO-1.vector<br>
                  -rw-r--r-- 1 luisoda luisoda 187M Mai 18 00:14
                  GaPwurtHSE-DielSO-1.vectorhf<br>
                  -rw-r--r-- 1 luisoda luisoda 565M Abr 23 21:33
                  GaPwurtHSE-DielSO-1.vectorhf_<wbr>old<br>
                  <br>
                </div>
                   The only related error message I found it was:<br>
                <div>
                  <div>
                    <div>
                      <div><br>
                        error in calc_h: info not equal to 0<br>
                        <br>
                      </div>
                      <div>   I am probably making a mistake when
                        restarting the calculation and I would really
                        appreciate any help with this issue.<br>
                      </div>
                      <div>   Many thanks in advance.<br>
                      </div>
                      <div>   All the best,<br>
                      </div>
                      <div>             Luis<br>
                      </div>
                    </div>
                  </div>
                </div>
              </div>
            </blockquote>
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