<html>
  <head>
    <meta http-equiv="Content-Type" content="text/html; charset=utf-8">
  </head>
  <body text="#000000" bgcolor="#FFFFFF">
    <div class="moz-cite-prefix">Dear Ali <br>
      <br>
      If you use the current development version of qe your  input will
      work. <br>
      <br>
      You are probably  using the 6.2.1 version and in that version
      there was a bug in reading the augmentation part of
      pseudopotentials generated using the uspp code. <br>
      Previously all those files were in a different format and we were
      unaware of the bug. <br>
      After I converted all of them in the QE site the bug was  fixed
      it.  <br>
      <br>
      You can download the development version and run with it <br>
      <br>
      or download the old versions of the UPF files from these links and
      use them with the 6.2.1 version. They should work<br>
      <br>
<a class="moz-txt-link-freetext" href="https://send.firefox.com/download/b9cbbcd533/#4AmeG8_GN5niui0eAYifhQ">https://send.firefox.com/download/b9cbbcd533/#4AmeG8_GN5niui0eAYifhQ</a><br>
      <br>
<a class="moz-txt-link-freetext" href="https://send.firefox.com/download/921a9659b9/#f-5bDhOGfyMI682HM3zBHg">https://send.firefox.com/download/921a9659b9/#f-5bDhOGfyMI682HM3zBHg</a><br>
      <br>
      sorry for the inconvenience, regards   - Pietro <br>
      <br>
      <br>
      On 04/27/2018 05:05 AM, Ali Kamrani wrote:<br>
    </div>
    <blockquote type="cite"
      cite="mid:622794421.1490493.1524798303658@mail.yahoo.com">
      <div style="font-family:Helvetica Neue, Helvetica, Arial,
        sans-serif;font-size:13px;">
        <div>Dear QE users,</div>
        <div><br>
        </div>
        <div>My final goal is to obtain phonon dispersion of Ti3C2,
          however at the very beginning I get the following error:</div>
        <div><br>
        </div>
        <div><span>Error in scalartorealdp</span></div>
        <div><span>Too few elements found</span><br>
        </div>
        <div><span><br>
          </span></div>
        <div><span>Here is my input:</span></div>
        <div><span><br>
          </span></div>
        <div><span><span>
              <div>&control</div>
              <div> calculation='vc-relax',</div>
              <div> restart_mode='from_scratch',</div>
              <div> pseudo_dir = '.',</div>
              <div> tprnfor=.true.,</div>
              <div> forc_conv_thr= 1.0d-7,</div>
              <div> etot_conv_thr= 1.0d-8,</div>
              <div>/</div>
              <div>&system</div>
              <div> ibrav = 0,</div>
              <div> nat=  5,</div>
              <div> ntyp= 2,</div>
              <div> ecutwfc = 70,</div>
              <div> ecutrho = 630,</div>
              <div> occupations= 'smearing',</div>
              <div> smearing= 'mp',</div>
              <div> degauss = 0.01,</div>
              <div>/</div>
              <div>&electrons</div>
              <div> diagonalization= 'cg',</div>
              <div> conv_thr =  1.0d-12,</div>
              <div>/</div>
              <div>&ions</div>
              <div> ion_dynamics = 'bfgs',</div>
              <div>/</div>
              <div>&cell</div>
              <div> cell_dynamics = 'bfgs',</div>
              <div>/</div>
              <div>ATOMIC_SPECIES</div>
              <div> C  12.01  C.pz-van_ak.UPF</div>
              <div> Ti 47.867 Ti.pz-sp-van_ak.UPF</div>
              <div>ATOMIC_POSITIONS crystal</div>
              <div>C 0.6666666666666643 0.3333333333333357
                0.5810337763008668</div>
              <div>C 0.3333333333333357 0.6666666666666643
                0.4189662236991332</div>
              <div>Ti 0.0000000000000000 0.0000000000000000
                0.5000000000000000</div>
              <div>Ti 0.3333333333333357 0.6666666666666643
                0.6450254278856442</div>
              <div>Ti 0.6666666666666643 0.3333333333333357
                0.3549745721143557</div>
              <div>CELL_PARAMETERS angstrom</div>
              <div>  2.6883951985018508 -1.5514427239055619 
                0.0000111303329820</div>
              <div> -0.0006087877982130  3.1039398992248510
                -0.0000197140399680</div>
              <div> -0.0000075989189900  0.0001016192400290
                16.0000000145770898</div>
              <div>K_POINTS AUTOMATIC</div>
              <div> 10 10 4 0 0 0</div>
              <div><br>
              </div>
              <div>I assume there is something wrong with
                pseudopotentials but could not figure how to solve it.
                Could you please point out the problem.</div>
              <div><br>
              </div>
              <div>Thanks,</div>
              <div>Ali </div>
              <div><br>
              </div>
            </span><br>
          </span></div>
      </div>
      <br>
      <fieldset class="mimeAttachmentHeader"></fieldset>
      <br>
      <pre wrap="">_______________________________________________
users mailing list
<a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
    </blockquote>
    <p><br>
    </p>
  </body>
</html>