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<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">There’s another problem I forgot to mention, which is empty ‘dvscf’ file. But ‘dvscf’ file is not empty if I split q only or don’t split the calculation.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">I found this previous post
<a href="https://lists.quantum-espresso.org/pipermail/developers/2016-September/001388.html">
[Q-e-developers] bug image parallelization in PHonon</a> reporting same issue when using image parallelization, but it says works in GRID way (split q). So I’m wondering is splitting irr calculation similar to the image parallelization, which just doesn’t work
for non-empty ‘dvscf’ file?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">Looks like I can’t attach file here. I would just copy past part of input/output files I attached in my initial email below.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">----------------<input.2.16>---------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">phonons of GdAuGe q=2 irr=16<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">&inputph<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> tr2_ph=1.0d-18,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> prefix='GdAuGe',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> outdir='./tmp/2.16',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> fildyn='GdAuGe.dyn',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> ldisp=.true.,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> nq1=3, nq2=3, nq3=1,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> start_q=2,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> last_q=2,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> start_irr=16,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> last_irr=16,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> lqdir=.true.,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> !recover=.true.,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> alpha_mix(1)=0.1, ! Added: Much more conservative mixing for stability<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> nmix_ph=10, ! Added: More iterations for the mixing algorithm<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">----------------------------------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">----------------<output.2.16>---------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">……<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">Waiting for input...<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> Reading input from standard input<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> Reading xml data from directory:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> ./tmp/3.14/GdAuGe.save/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">……<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">---------------------------------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">----------------<ph-collect.in>---------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">phonons of GdAuGe at Gamma<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">&inputph<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> tr2_ph=1.0d-12,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> prefix='GdAuGe',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> outdir='./tmp',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> fildyn='GdAuGe.dyn',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> fildvscf='dvscf',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> ldisp=.true.,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> nq1=3, nq2=3, nq3=1,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> recover=.true.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">--------------------------------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">----------------<ph-collect.out>---------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> The potential is recalculated from file :<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> ./tmp/_ph0/GdAuGe.q_2/GdAuGe.save/charge-density<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> Starting wfcs are 124 atomic + 132 random wfcs<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"> Checking if some PAW data can be deallocated...<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">Possibly too few bands at point 1 0.00000 0.00000 0.00000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">Possibly too few bands at point 2 0.00000 0.38490 0.00000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time">--------------------------------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:time"><o:p> </o:p></span></p>
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<div style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal"><b><span style="mso-ligatures:none">发件人<span lang="EN-US">:</span></span></b><span lang="EN-US" style="mso-ligatures:none"> Yujia Teng
<br>
</span><b><span style="mso-ligatures:none">发送时间<span lang="EN-US">:</span></span></b><span lang="EN-US" style="mso-ligatures:none"> 2026</span><span style="mso-ligatures:none">年<span lang="EN-US">1</span>月<span lang="EN-US">7</span>日<span lang="EN-US"> 10:33<br>
</span><b>收件人<span lang="EN-US">:</span></b><span lang="EN-US"> users@lists.quantum-espresso.org<br>
</span><b>主题<span lang="EN-US">:</span></b><span lang="EN-US"> Directory mismatch and too few bands problem in split irr calculation in ph.x<o:p></o:p></span></span></p>
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<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif">Dear QE forum,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif">I had the following 2 problems related to split irrep in ph.x calculation and wondering how to solve them. I’m following the GRID_example.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<ol style="margin-top:0cm" start="1" type="1">
<li class="MsoListParagraph" style="margin-left:-18.0pt;mso-list:l2 level1 lfo3">
<span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif">There’s always
<b><i><u>directory mismatch</u></i></b><u> </u>problem of some q and irr, when I split irrep. For example, for q=2,irr=1, the tmp dir is ‘./tmp/1.2’, but in its output file, it reads other tmp directory, like ‘./tmp/3.7’. I already set low_directory_check=.true.,
but this doesn’t work. Sometimes, it even reports namelist error in the input file but there’s no. My current solution is to write a check script to find these failed jobs and resubmit them.
<o:p></o:p></span></li></ol>
<p class="MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<ol style="margin-top:0cm" start="2" type="1">
<li class="MsoListParagraph" style="margin-left:-18.0pt;mso-list:l2 level1 lfo3">
<span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif">There’s always
<i><u>‘<b>Too few bands at k point xxx’</b></u></i> warning when I collect the result, even if I increased nbnd a lot. My system has 124 wfcs, I increased nbnd up to 256 but the warning is still present. But there’s no such warning if I split q-point only or
don’t split. I did a convergence test w.r.t nbnd on a small q-point grid, and in my system the phonon dispersion converges (or same as no split result) at nbnd=192, although the warning is still there. I’m not sure if the result is still correct for denser
parameters.<o:p></o:p></span></li></ol>
<p class="MsoListParagraph"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif">Is there a way to fully avoid the problems above? I attach some input/outputs in zip file here.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif">Yujia
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif">Rutgers University.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
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