<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                                  <br>Se.blyp-hgh.UPF                                   <br>Pd.blyp-sp-hgh.UPF                       <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">
  
    
  
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    <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_-1959989549065392092moz-cite-prefix">On 25/10/2016 07:15, Oanh Nguyen wrote<br>
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                <div>Dear users!<br>
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                I callculated 'scf" for PdxTaSe2 with input file below.<br>
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              I don't understand where is the errors when I run it.<br>
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            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>
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          can you help me to fix them?<br>
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        Thank you><br>
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