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<div class="moz-cite-prefix">Ciao Nicola <br>
</div>
<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>
</div>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">On 8/27/20 5:28 PM, Colonna Nicola
(PSI) wrote:<br>
</div>
<blockquote type="cite"
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>
</div>
<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>
</p>
<p><br>
</p>
<p><br>
</p>
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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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<div
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face="Helvetica">WHGA/150<br>
CH-5232 Villigen-PSI</font></div>
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