<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><div>Dear Iurri,</div><div><br></div><div>With ecut = 40, the restart files can be written <span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;">successfully for both QE6.5 and QE6.7. But </span>I afraid I have to set ecut as 80 as this is the value leads to the convergece of "band edge". If do the turbo davidson calculation with ecut = 40, the result will be out of accuracy as this calculation is based on both occupied and unoccupied states, won't it? </div><div><br></div><div>The problem is that the restart file cannot be written once ecut=80 used in scf calculation (even using QE6.7). Do you have any suggestion to solve this restart file problem without affecting the accuracy of the result. Thanks.</div><div><br></div><div><br></div><div><br></div><div>Best,</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></div><div><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> "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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<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>
</div>
<span style="font-family:Cambria,Georgia,serif"></span><font color="808080"></font><span style="font-family:Cambria,Georgia,serif"></span>
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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>
<span style="font-family:Cambria,Georgia,serif">+41 21 69 34 881</span></font></div>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" id="LPNoLP" tabindex="0"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<hr style="display:inline-block;width:98%" tabindex="-1">
<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>
</div>
<div><br>
</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<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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<div name="divtagdefaultwrapper" style=" font-family:Calibri,Arial,Helvetica,sans-serif ">
<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>
<div name="divtagdefaultwrapper" style=" font-family:Calibri,Arial,Helvetica,sans-serif ">
<font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">Theory and Simulation of Materials (THEOS)</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>
</div>
<span style="font-family:Cambria,Georgia,serif"></span><font color="808080"></font><span style="font-family:Cambria,Georgia,serif"></span>
<div name="divtagdefaultwrapper" style=" font-family:Calibri,Arial,Helvetica,sans-serif ">
<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>
<span style="font-family:Cambria,Georgia,serif">+41 21 69 34 881</span></font></div>
<span style="font-family:Cambria,Georgia,serif"></span>
<div name="divtagdefaultwrapper" style=" font-family:Calibri,Arial,Helvetica,sans-serif ">
<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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<hr style="display:inline-block;width:98%" tabindex="-1">
<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>
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<div><font face="Calibri, Helvetica, sans-serif" style="line-height: 23.8px;"><span style="font-size: 16px;">Weijie Zhou</span></font></div>
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<div>----------------------------------------------------------------</div>
<div>Weijie Zhou</div>
<div>PhD student</div>
<div>University of Leeds</div>
<div>UK</div>
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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>
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<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>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<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>
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<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>
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<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>
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<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>
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<div>It will be very appreciated if you can solve my problem for me. Thanks.</div>
<div><br>
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<div>Best,</div>
<div>Weijie Zhou</div>
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<div>----------------------------------------------------------------</div>
<div>Weijie Zhou</div>
<div>PhD student</div>
<div>University of Leeds</div>
<div>UK</div>
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