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<p>Dear Anibal<br>
</p>
<p>What kind of NC/USPP have you used? For gold, i.e. how many
valence electrons? Also, did you use a wide energy range in
turbo_spectrum? As far as I remember you might want to go up to
150-200 eV (if not more for some cases) to be converged with
respect to sum rule.</p>
<p><br>
</p>
<p>Best Regards,</p>
<p>Oleksandr<br>
</p>
<div class="moz-cite-prefix">On 04/07/2020 16:57, Anibal Bezerra
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CACMD7g9n9WJ0rQYXyn1Q7jwDeAgAroQ-vZodVrvyht=ZATTVpQ@mail.gmail.com">
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<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default">Dear QE users and developers,</div>
<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default"><br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default">I'm using turbo_eels + turbo_spectrum to
get the dielectric function of gold and aluminum alloys. The
calculations finish with no major problems, however, the
output file showed a violation of around 17% of the sum rule.
I've increased the k points sampling with no appreciable
changes to the sum rule. I've changed the method between TDDFT
and IPA, with no significant changes to the rule.</div>
<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default"><br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default">Is it a problem with the pseudopotential
(I've tried NC and USPP from SSSP Material Cloud)?</div>
<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default"><br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default">I'm using a small q vector (~0,001) to
get the minimum perturbation to the system, could it be the
problem?</div>
<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default"><br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default">Thanks in advance</div>
<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default"><br>
</div>
<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default">Anibal Bezerra</div>
<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default">The Federal University of Alfenas</div>
<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default">Alfenas - MG</div>
<div
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"
class="gmail_default">Brazil<br>
</div>
<br>
</div>
<br>
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</blockquote>
<pre class="moz-signature" cols="72">--
Oleksandr Motornyi
PhD, Data Scientist
France</pre>
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