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<p>Dear <span>Weijie</span>,</p>
<p><br>
</p>
<p>For me it works using QE6.7. Please see the files here: <br>
</p>
<p><a href="https://drive.google.com/drive/folders/1U-SIOw1UHtidryhb1cJeYsgurkm2YPFM?usp=sharing" class="OWAAutoLink" id="LPlnk165469" previewremoved="true">https://drive.google.com/drive/folders/1U-SIOw1UHtidryhb1cJeYsgurkm2YPFM?usp=sharing</a></p>
<p><br>
</p>
<p>Check that you have enough disc space. Try on a different cluster. Do not mix versions of QE.</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif" color="808080"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
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<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><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 飘 <508682179@qq.com><br>
<b>Sent:</b> Sunday, April 18, 2021 10:28:45 PM<br>
<b>To:</b> users<br>
<b>Subject:</b> [QE-users] Re： Re： Error happens after setting max_seconds in turbo_davidson.x</font>
<div> </div>
</div>
<div>
<div>Dear Iurii,</div>
<div><br>
</div>
<div>Thanks for your reply. I modified my input followed with your suggestion but ecut is set as 40 (30 cannot make convergence), and ran the calculation using QE6.5. It made restart file successfully. It seems that large memory contributed to big value of
ecut leads to the problem. But in scf calculation, ecut of 40 is not good one as it lead to highest occupied/lowest unoccupied shitfed to 5.2276/5.4369 from 4.8298/5.6383 (ecut 80). </div>
<div><br>
</div>
<div>Besides, I tried to use QE6.7 with ecut 80, and other parameters for input files are same with yours. But new error occured when running turbo_davidson.x giving the error as</div>
<div><br>
</div>
<div>Reading xml data from directory:</div>
<div><br>
</div>
<div> ../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_QE6.7/Mo_O.save/</div>
<div> Message from routine qes_read:magnetizationType:</div>
<div> do_magnetization: wrong number of occurrences</div>
<div> Message from routine qexsd_readschema :</div>
<div> error reading output_obj of xsd data file</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine read_xml_file (4):</div>
<div> fatal error reading xml file</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% </div>
<div><br>
</div>
<div><br>
</div>
<div>Do you have any clue about this error? The input&output files for this calcualtion could be accessed in</div>
<div><br>
</div>
<div>https://drive.google.com/drive/folders/1lJTr7WdcOf73Bk36fSxP-yHZk52iDqGS?usp=sharing </div>
<div><br>
</div>
<div><br>
</div>
<div>Thanks,</div>
<div><br>
</div>
<div>Weijie Zhou</div>
<div>
<div><br>
</div>
<div><br>
</div>
<div>
<div>----------------------------------------------------------------</div>
<div>Weijie Zhou</div>
<div>PhD student</div>
<div>University of Leeds</div>
<div>UK</div>
</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> "Iurii TIMROV" <users@lists.quantum-espresso.org>;</div>
<div><b>发送时间:</b> 2021年4月17日(星期六) 晚上10:21</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]Re： Error happens after setting max_seconds in turbo_davidson.x</div>
</div>
<div><br>
</div>
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<p>Dear Weijie,</p>
<p><br>
</p>
<p>I have run a test using QE6.7 and your inputs with reduced parameters on my workstations using 8 cores. The code works fine, the restart files are written successfully when the turbo_davidson.x code reached max_seconds. Below are my inputs, you can try them
as well.</p>
<p><br>
</p>
<p>Please check that you have enough disc space.</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii</p>
<p><br>
</p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures; font-size: 12pt;"> &control</span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">calculation='scf'</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">restart_mode='from_scratch',</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">prefix='MoO'</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">pseudo_dir = '/scratch/timrov/q-e-qe-6.7MaX-Release/pseudo/'</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">outdir='/scratch/timrov/q-e-qe-6.7MaX-Release/tempdir/'</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">/</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">&system</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">a </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">=</span><span style="font-size: 12pt;"> </span>
<span style="font-size: 12pt;">2.00000e+01</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">ecutwfc </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">=</span><span style="font-size: 12pt;"> </span>
<span style="font-size: 12pt;">30</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">ibrav </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">= 1</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">nat </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">= 34</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">ntyp</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">= 2</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">nbnd</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">=250</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">tot_charge= -4</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">assume_isolated='martyna-tuckerman'</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">/</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">&electrons</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">conv_thr =</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">1.0d-8</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">/</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures; font-size: 12pt;">ATOMIC_SPECIES</span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">Mo</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">95.94</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">Mo.upf</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">15.999</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">O.upf</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures; font-size: 12pt;">ATOMIC_POSITIONS {angstrom}</span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">Mo</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">0.011800</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.882450</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-2.732125</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">Mo</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">0.210675</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-2.315000 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">1.646750</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">Mo</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">1.961325</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-2.892175</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.042350</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">Mo
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">-1.743275</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.383075</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.047150</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">0.170525</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.302200</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.431375</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">1.833025</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-2.939550 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">0.887000</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">1.668550</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.814000</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-2.603400</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">0.852375</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-4.156450</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.364525</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">3.494400</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-3.581575</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.331675</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.164775</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.859925 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">1.754125</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.326825 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">0.320475</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.821825</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-2.853125 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">0.892925 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">0.413600</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-2.723075</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.719050</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.429725</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.880150</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-3.578800 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">1.175650</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">0.468325</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-2.590150 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">3.305325</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">0.158250</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.119825</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-4.231600</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.075000</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-2.186500</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-3.000775</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">Mo
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">-0.011825
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">0.882450
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">2.732100</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">Mo
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">-0.210700
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">2.315000</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.646775</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">Mo
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">-1.961350
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">2.892175
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">1.042325</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">Mo</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">1.743275 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">0.383075 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">0.047100</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.170550 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">1.302225 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">0.431325</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.833050 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">2.939575</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.887025</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.668550 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">1.814000 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">2.603375</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.852375 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">4.156450 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">1.364475</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-3.494400 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">3.581575 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">1.331650</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">1.164750
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">0.859950</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.754175</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">1.326800</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.320450 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">1.821775</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">2.853125</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.892925</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.413625</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">2.723075
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">1.719050
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">0.429700</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">0.880125
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">3.578800</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-1.175675</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.468325 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">2.590150</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-3.305350</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">-0.158275 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">0.119850 </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">4.231575</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">O
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">1.075000
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">2.186500
</span><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">3.000725</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures; font-size: 12pt;">K_POINTS {gamma}</span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><br>
</span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><br>
</span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures; font-size: 12pt;"> &lr_input</span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">prefix = 'MoO',</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">outdir = '/scratch/timrov/q-e-qe-6.7MaX-Release/tempdir/',</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">restart = .false.</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">max_seconds = 600</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">/</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;"> </span><span style="font-size: 12pt;">&lr_dav</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">if_dft_spectrum= .false.</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">num_eign = 6,</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">num_init = 12,</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">num_basis_max = 40,</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">residue_conv_thr = 1.0D-4,</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">start</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">= 0.0,</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">finish = 6,</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">step </span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">= 2.0D-4,</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">broadening = 0.005,</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">reference = 0.5,</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">p_nbnd_occ</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">= 8,</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">p_nbnd_virt = 8,</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">poor_of_ram</span><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">= .false.</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;">
</span><span style="font-size: 12pt;">poor_of_ram2 = .true.</span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures"><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span><span style="font-size: 12pt;"></span></span></p>
<p style="margin-right: 0px; margin-left: 0px; font-stretch: normal; font-size: 6px; line-height: normal; font-family: Menlo;">
<span style="font-variant-ligatures: no-common-ligatures; font-size: 12pt;">/</span></p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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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 飘 <508682179@qq.com><br>
<b>Sent:</b> Friday, April 16, 2021 8:03:37 PM<br>
<b>To:</b> users<br>
<b>Subject:</b> [QE-users] Re： Error happens after setting max_seconds in turbo_davidson.x</font>
<div> </div>
</div>
<div>
<div>Dear Iurii,</div>
<div><br>
</div>
<div>I used <span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;">
example 8 of TDDFPT for testing restart work under QE6.5 and it works fine as well. So I am afraid it is not the version problem.</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br>
</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;">Best,
</span></div>
<div>
<div>
<div><font face="Calibri, Helvetica, sans-serif" style="line-height: 23.8px;"><span style="font-size: 16px;">Weijie Zhou</span></font></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br>
</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br>
</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br>
</span></div>
<div>
<div>----------------------------------------------------------------</div>
<div>Weijie Zhou</div>
<div>PhD student</div>
<div>University of Leeds</div>
<div>UK</div>
</div>
</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> "Iurii TIMROV" <users@lists.quantum-espresso.org>;</div>
<div><b>发送时间:</b> 2021年4月16日(星期五) 下午5:34</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]RE： Error happens after setting max_seconds in turbo_davidson.x</div>
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<div><br>
</div>
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<p>Dear <font style=" ; " size="2" face="Calibri,Helvetica,sans-serif"><span style="font-size:16px;">Weijie</span></font>,</p>
<br>
<div>I made a quick test using example 8 of TDDFPT and the restart works fine. Therefore, try to use QE6.7 and try example 8. If it works for you, then try it for your system (for the sake of testing reduce the cutoff,
<span>num_eign</span>, <span>num_init</span>, <span>max_seconds</span>). </div>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font style=" font-size:12pt; color:rgb(128,128,128) ; ; " color="808080"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
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<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</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 飘 <508682179@qq.com><br>
<b>Sent:</b> Monday, April 12, 2021 10:49:51 AM<br>
<b>To:</b> users<br>
<b>Subject:</b> [QE-users] RE： Error happens after setting max_seconds in turbo_davidson.x</font>
<div> </div>
</div>
<div>
<div>
<div style=" ;; ">Dear Iurii,</div>
<div style=" ;; "><br>
</div>
<div style=" ;; ">Thanks for your reply and reminder. I am using QE 6.5. And you can see the input & output files in:</div>
<div style=" ;; "><br>
</div>
<div style=" ;; "><a href="https://drive.google.com/drive/folders/1djSkUZ2MkF0nKNntQgZJ8wt3b3IpmHs-?usp=sharing" rel="noopener" target="_blank" style="outline: none; cursor: pointer; color: rgb(30, 84, 148);">https://driv<wbr>e.google.com<wbr>/drive/folde<wbr>rs/1djSkUZ2M<wbr>kF0nKNntQgZJ<wbr>8wt3b3IpmHs-<wbr>?usp=sharing</a></div>
<div style=" ;; ">
<div><br>
</div>
<div>I am sure there is <span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;">
enough space and time for writing data for restart files after double check. </span>
</div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br>
</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br>
</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;">Best,</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br>
</span></div>
<div><font face="Calibri, Helvetica, sans-serif" style="line-height: 23.8px;"><span style="font-size: 16px;">Weijie Zhou</span></font></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br>
</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br>
</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;"><br>
</span></div>
<div>
<div>----------------------------------------------------------------</div>
<div>Weijie Zhou</div>
<div>PhD student</div>
<div>University of Leeds</div>
<div>UK</div>
</div>
</div>
</div>
<div>
<div><br>
</div>
<div><br>
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<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> "Iurii TIMROV" <users@lists.quantum-espresso.org>;</div>
<div><b>发送时间:</b> 2021年4月11日(星期天) 下午5:23</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] Error happens after setting max_seconds in turbo_davidson.x</div>
</div>
<div><br>
</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p>Please read carefully how to ask questions on the pw_forum: <a href="https://www.quantum-espresso.org/forum" class="OWAAutoLink" id="LPlnk735804" previewremoved="true">
https://www.quantum-espresso.org/forum</a></p>
<br>
<p>In particular:</p>
<p>- which version of QE do you use?</p>
<p>- provide all input and output files (so that we can reproduce your problem)</p>
<p><br>
</p>
<p>Moreover: </p>
<p>- make sure you have enough disc space to write the data for restart</p>
<p>- make sure that the code has enough time to write the data to disc (i.e. compare max_seconds with the total time of the job)</p>
<p><br>
</p>
<p>Once all this is clarified, the QE developers can have a closer look at your problem.</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font color="808080" style=" font-size:12pt; color:rgb(128,128,128) ; ; "><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><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 飘 <508682179@qq.com><br>
<b>Sent:</b> Sunday, April 11, 2021 3:47:21 AM<br>
<b>To:</b> users<br>
<b>Subject:</b> [QE-users] Error happens after setting max_seconds in turbo_davidson.x</font>
<div> </div>
</div>
<div>
<div>Dear QE users,</div>
<div><br>
</div>
<div>I am trying to use "restart" function for turbo Davidson calculation. So the "max_second" was specified in the input files of turbo_davidson.x which is shown as below:</div>
<div><br>
</div>
<blockquote style="margin: 0.8em 0px 0.8em 2em; padding: 0px 0px 0px 0.7em; border-left-color: rgb(221, 221, 221); border-left-width: 2px; border-left-style: solid;" formatblock="1">
&lr_input<br>
prefix='Mo_O',<br>
outdir='../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2'<br>
restart=.false.<br>
max_seconds = 144000,<br>
/<br>
&lr_dav<br>
if_dft_spectrum= .false.<br>
num_eign = 16,<br>
num_init = 32,<br>
num_basis_max = 80,<br>
residue_conv_thr = 1.0D-4,<br>
start = 0.0,<br>
finish = 6,<br>
step = 2.0D-4,<br>
broadening = 0.005,<br>
reference = 0.5,<br>
p_nbnd_occ = 8,<br>
p_nbnd_virt = 8,<br>
poor_of_ram = .false.<br>
<div> poor_of_ram2 = .true.</div>
</blockquote>
<div><br>
</div>
<div>But error happened at the end of calculation (max_second is reached) when writing data for restart. The error message:
</div>
<blockquote style="margin: 0.8em 0px 0.8em 2em; padding: 0px 0px 0px 0.7em; border-left-color: rgb(221, 221, 221); border-left-width: 2px; border-left-style: solid;" formatblock="1">
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine diropn (22):<br>
error opening ../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2/Mo_O.restart_davidson_vec_b.3<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> stopping ...</div>
</blockquote>
<div><br>
</div>
<div>It will be very appreciated if you can solve my problem for me. Thanks.</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>
<div><br>
</div>
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