<p dir="ltr">Dear Oanh, </p>
<p dir="ltr">Look at your downloaded pseudopotentials. For example, Ta.pbe...means that is used PBE function of GGA approximations. </p>
<p dir="ltr">Best</p>
<div class="gmail_extra"><br><div class="gmail_quote">Vào 25-10-2016 16:22, "Oanh Nguyen" <<a href="mailto:oanhn54@gmail.com">oanhn54@gmail.com</a>> đã viết:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thank you, I am running again.<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">2016-10-25 16:06 GMT+07:00 Pietro Delugas <span dir="ltr"><<a href="mailto:pdelugas@sissa.it" target="_blank">pdelugas@sissa.it</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
  <div bgcolor="#FFFFFF" text="#000000">
    <p>Dear Oahn <br>
    </p>
    <p>Sorry my previous answer was maybe a little bit cryptic. <br>
    </p>
    <p>I suggested you to download again the pseudopotentials because in
      a from_scratch scf computation the iotk are used only to read
      pseudopotential files; the most likely cause of your error is that
      some of you pseudo is corrupted. <br>
    </p>
    <p>The pseudopotentials you use should be all for  the same
      functional. <br>
    </p>
    <p>So Ta.pbe Se.pbe and Pd.pbe as in your previous input. You can
      find them is the site of QE. <br>
    </p>
    <p> <br>
    </p>
    <p><a class="m_7600969768926943918m_7905571915043433940moz-txt-link-freetext" href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ta.pbe-hgh.UPF" target="_blank">http://www.quantum-espresso.or<wbr>g/wp-content/uploads/upf_files<wbr>/Ta.pbe-hgh.UPF</a><br>
    </p>
    <p><a class="m_7600969768926943918m_7905571915043433940moz-txt-link-freetext" href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Se.pbe-hgh.UPF" target="_blank">http://www.quantum-espresso.or<wbr>g/wp-content/uploads/upf_files<wbr>/Se.pbe-hgh.UPF</a></p>
    <p><a class="m_7600969768926943918m_7905571915043433940moz-txt-link-freetext" href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Pd.pbe-hgh.UPF" target="_blank">http://www.quantum-espresso.or<wbr>g/wp-content/uploads/upf_files<wbr>/Pd.pbe-hgh.UPF</a><br>
    </p>
    <p>When you download them check that the last line of each .upf file
      contains the string</p>
    <p></UPF> <br>
    </p>
    <p>regards - pietro<br>
    </p><div><div class="m_7600969768926943918h5">
    <p><br>
    </p>
    <br>
    <div class="m_7600969768926943918m_7905571915043433940moz-cite-prefix">On 25/10/2016 09:45, Oanh Nguyen wrote:<br>
    </div>
    <blockquote type="cite">
      <div dir="ltr">
        <div>
          <div>
            <div>Dear Pietro!<br>
              Thank you because of your help. I already download again
              the pseudopotentials with the form of them :<br>
              Ta.pbe-hgh.UPF                <wbr>                  <br>
              Se.blyp-hgh.UPF               <wbr>                    <br>
              Pd.blyp-sp-hgh.UPF            <wbr>           <br>
            </div>
            So, Are they the GGA functional?<br>
          </div>
          There are many the form of psedopotentila. How the way to
          determine what the form of them is?<br>
        </div>
        Your sincerely!    <br>
      </div>
      <div class="gmail_extra"><br>
        <div class="gmail_quote">2016-10-25 14:15 GMT+07:00 Pietro
          Delugas <span dir="ltr"><<a href="mailto:pdelugas@sissa.it" target="_blank">pdelugas@sissa.it</a>></span>:<br>
          <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
            <div bgcolor="#FFFFFF" text="#000000">
              <p>Dear Oanh <br>
              </p>
              <p>Check that the pseudopotential files that you are using
                are complete. Download them again from the QE site. <br>
              </p>
              <p>Anyway 31 atoms and 20 bands, the computation is going
                to stop soon   <br>
              </p>
              pietro <br>
              <br>
              <br>
              <div class="m_7600969768926943918m_7905571915043433940m_-1959989549065392092moz-cite-prefix">On
                25/10/2016 07:15, Oanh Nguyen wrote<br>
              </div>
              <blockquote type="cite">
                <div>
                  <div class="m_7600969768926943918m_7905571915043433940h5">
                    <div dir="ltr">
                      <div>
                        <div>
                          <div>
                            <div>
                              <div>Dear users!<br>
                              </div>
                              I callculated 'scf" for PdxTaSe2 with
                              input file below.<br>
                            </div>
                            I don't understand where is the errors when
                            I run it.<br>
                          </div>
                          The errors is that: FROM IOTK LIBRARY, VERSION
                          1.2.0<br>
                          # UNRECOVERABLE ERROR (ierr=2)<br>
                          # ERROR IN: iotk_getline (iotk_scan.f90:947)<br>
                          # CVS Revision: 1.23 <br>
                          # <br>
                          iostat=5008<br>
                          # ERROR IN: iotk_scan_tag (iotk_scan.f90:593)<br>
                          # CVS Revision: 1.23 <br>
                          # ERROR IN: iotk_scan (iotk_scan.f90:821)<br>
                          # CVS Revision: 1.23 <br>
                          # ERROR IN: iotk_scan_end (iotk_scan.f90:241)<br>
                          # CVS Revision: 1.23 <br>
                          # foundl<br>
                          .......<br>
                        </div>
                        can you help me to fix them?<br>
                      </div>
                      Thank you><br>
                    </div>
                    <br>
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                    <br>
                  </div>
                </div>
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