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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">Dear </span><font color="#888888" style="font-family: Arial, Helvetica, sans-serif, serif, "EmojiFont"; font-size: small;"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">Akhil
G Nair</span></font><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">,</span></p>
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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">>
</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">But when I am trying to run turbo_spectrum.x, it is showing the following error:</span></p>
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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">It is not an error. The code checks the f-sum rule, see Eq. (6) in this paper:
</span><a href="https://www.sciencedirect.com/science/article/pii/S0010465515002015" class="OWAAutoLink"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">https://www.sciencedirect.com/science/article/pii/S0010465515002015</span></a></p>
<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">You need to increase the integration range in order to converge the f-sum rule (note that
</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">it converges slowly</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">)</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">.
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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">HTH</span></p>
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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">Iurii</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Akhil g.nair via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Sunday, September 3, 2023 11:04:21 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Problem with turbo_spectrum.x</font>
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<div><span style="color: rgb(34, 34, 34); font-family: Arial, Helvetica, sans-serif; font-size: small;">Dear Sir/Madam,</span>
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I am a new user to QE platform. I am trying to study yttria by including vacancy positions at its oxygen sites. My scf convergence is achieved as well as turbo_eels.x is also completed. But when I am trying to run turbo_spectrum.x, it is showing the following
error:</div>
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" Integration in the range from 0.00 to 630.00 eV.<br>
The number of valence (and semicore) electrons in the unit cell: 630.40<br>
The exact number of electrons: 622.00<br>
The violation of the f-sum rule: 1.35 %<br>
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Please help me through this. I have gone through 'Comput. Phys. Commun. 196, 460 (2015)' paper. But I am not sure which parameter to change.</div>
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Regards</div>
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<div>Akhil G Nair</div>
<div>Research scholar</div>
<div>HBNI, INDIA</div>
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