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<p>Dear <span>Weijie Zhou</span>,</p>
<p><br>
</p>
<p><span>> Is it feasible to run turbo_davidson/Lanczos.x for the charge system? <br>
</span></p>
<p><span><br>
</span></p>
<p><span>Yes<br>
</span></p>
<p><span><br>
</span></p>
<p><span>> What should I specify in the input file for both codes?</span><br>
</p>
<p><br>
</p>
<p>Nothing. Instead, in the input for the pw.x code you need to set the parameter "<span>tot_charge</span>". Also, check the option
<span>assume_isolated</span>="<tt><span class="flag">martyna-tuckerman</span></tt>".</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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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 Ʈ <508682179@qq.com><br>
<b>Sent:</b> Friday, March 12, 2021 7:03:20 AM<br>
<b>To:</b> users<br>
<b>Subject:</b> [QE-users] turbo Davidson/Lanczos program for a charge system</font>
<div> </div>
</div>
<div>
<div>Dear QE users,</div>
<div><br>
</div>
<div>I am trying to calculate absorption spectra using turbo Davidson/Lanczos program. But my system is not neutral (tot_charge=!0). Is it feasible to run turbo_davidson/Lanczos.x for the charge system? What should I specify in the input file for both codes?
It will be very helpful if you can give me some suggestions. </div>
<div><br>
</div>
<div>Best,</div>
<div>Weijie Zhou</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>-------------------------------------</div>
<div>Weijie Zhou</div>
<div>PhD student</div>
<div>University of Leeds</div>
<div>UK </div>
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