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    <div class="moz-cite-prefix">Ciao Nicola <br>
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    <div class="moz-cite-prefix"><br>
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    <div class="moz-cite-prefix">Quick and I don't know how dirty: 
      generate a pseudo with 12 electrons   copy  the rhoatom section
      from there  and copy it in  place of the 11 electrons rhoat in the
      pseudo you've been using.</div>
    <div class="moz-cite-prefix"> greetings - Pietro  <br>
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    <div class="moz-cite-prefix">On 8/27/20 5:28 PM, Colonna Nicola
      (PSI) wrote:<br>
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      cite="mid:3a82159650d94767906c49c6bcf184e9@psi.ch">
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        <p>Dear QE experts,</p>
        <p><br>
        </p>
        <p> I recently perfomed a scf PBEsol calculation for Tb2Ti2O7
          (attached the input file).
          <br>
        </p>
        <p> I would like to plot the difference between the scf charge
          density and the superposition</p>
        <p> of atomic charge. For this purpose I used the PostProcessing
          tool (plut_num = 9).
          <br>
        </p>
        <p><br>
        </p>
        <p> I expected the integral of this difference to be ~0 , but I
          found it to be 4. After a quick check
          <br>
        </p>
        <p> I realized that the Ti pseudopotetial (GBRV-1.4, <span>ti_pbesol_v1.4.uspp.F.UPF</span>)
          was generated
          <br>
        </p>
        <p> in an ionized configuration with just 1 electron (instead of
          2 ) in the  3d orbital. Since there
          <br>
        </p>
        <p> are 4 Ti in the primitive cell, I think this is the reason
          for the odd result described above.
          <br>
        </p>
        <p><br>
        </p>
        <p> Indeed during the initialization of a scf calculation for an
          isolated Ti atom I got:
          <br>
        </p>
        <p>   </p>
        <div><span style="font-family: Consolas, Courier, monospace,
            serif, "EmojiFont";">Initial potential from
            superposition of free atoms</span><br>
          <span style="font-family: Consolas, Courier, monospace, serif,
            "EmojiFont";">     Check: negative starting
            charge=   -0.001319</span><br>
          <span style="font-family: Consolas, Courier, monospace, serif,
            "EmojiFont";">     starting charge   10.99996,
            renormalised to   12.00000</span><br>
          <br>
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        <p> However this renormalization is not done in the PP, and in
          any case I do not think it would make sense there.
          <br>
        </p>
        <p><br>
        </p>
        <p> That said, my feeling is that I cannot completely trust the
          charge density difference.<br>
        </p>
        <p> Do you have any advise on how to solve this problem (beside
          changing pseudo)?
          <br>
        </p>
        <p><br>
        </p>
        <p> Thank you in advance and best regards,</p>
        <p><br>
        </p>
        <p>Nicola Colonna <br>
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                                style="font-size:13px">-----------------------------------------------------</span></span></span></span></font></div>
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                                          style="font-weight:normal">PAUL
                                          SCHERRER INSTITUT</span></font></font></span></font></span></span></span></span></font></div>
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                          style="font-size:13px"><span
                            style="font-size:13px"><span
                              style="font-size:13px">Nicola S. Colonna</span></span></span></span><br>
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                                                    face="Helvetica">WHGA/150<br>
                                                    CH-5232 Villigen-PSI</font></div>
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