<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><span class=" " data-bm="70" style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;">Thank</span><span style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;"> </span><span class="" data-bm="72" style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;">you</span><span style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;"> </span><span class="" data-bm="74" style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;">for</span><span style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;"> </span><span class="" data-bm="76" style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;">your</span><span style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;"> </span><span class="" data-bm="78" style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;">reply</span><span style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;"> </span><span class="" data-bm="80" style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;">and</span><span style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;"> </span><span class=" " data-bm="82" style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;">have</span><span style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;"> </span><span class="" data-bm="84" style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;">a</span><span style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;"> </span><span class=" " data-bm="86" style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;">great</span><span style="cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;"> </span><span class=" tta_align" data-bm="88" style="background-color: rgb(180, 230, 255); cursor: pointer; color: rgb(17, 17, 17); font-family: Arial, Helvetica, sans-serif; font-size: 18px; white-space-collapse: preserve;">day</span></div><div style="position: relative;"><div><br></div><div><br></div><div style="font-size: 12px;font-family: Arial Narrow;padding:2px 0 2px 0;">------------------ 原始邮件 ------------------</div><div style="font-size: 12px;background:#efefef;padding:8px;"><div><b>发件人:</b> "Quantum ESPRESSO users Forum" <lorenzo.paulatto@cnrs.fr>;</div><div><b>发送时间:</b> 2025年5月26日(星期一) 凌晨0:20</div><div><b>收件人:</b> "users"<users@lists.quantum-espresso.org>;<wbr></div><div></div><div><b>主题:</b> Re: [QE-users] problem with ph.x in calculating x-point phonon</div></div><div><br></div>
<blockquote type="cite" cite="mid:tencent_1555D1025BD700D4627A6C54C7BFF547A20A@qq.com">
<pre style="font-family: 'Monospaced', courier; background: #ffffff"><span style="color: #dc009c;">
Possibly too few bands at point 746 0.00000 0.50000 0.00000
What is the cause of this,</span></pre>
</blockquote>
The perturbation theory used by the phonon code includes a sum over
the partially occupied states around the Fermi energy. The code is
warning you that there may not be enough bands over the Fermi energy
for this sum to be properly converged. I.e. that the occupation of
the higher band is still significantly higher than zero.<br>
<blockquote type="cite" cite="mid:tencent_1555D1025BD700D4627A6C54C7BFF547A20A@qq.com">
<pre style="font-family: 'Monospaced', courier; background: #ffffff"><span style="color: #dc009c;"> how to solve this problem,</span></pre>
</blockquote>
Increase nbnd in the input of pw.x and repeat this part of the
phonon calculation <br>
<blockquote type="cite" cite="mid:tencent_1555D1025BD700D4627A6C54C7BFF547A20A@qq.com">
<pre style="font-family: 'Monospaced', courier; background: #ffffff"><span style="color: #dc009c;"> will it have an impact on the final result?
</span></pre>
</blockquote>
<p>The only way to know for sure, is to repeat the calculation with
more bands.</p>
<p>hth<br>
</p>
<blockquote type="cite" cite="mid:tencent_1555D1025BD700D4627A6C54C7BFF547A20A@qq.com">
<pre style="font-family: 'Monospaced', courier; background: #ffffff"><span style="color: #dc009c;">Thanks and Regards
Liu R F
The Research Scholar,
LZJTU
China
</span></pre>
<br>
<br>
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</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
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