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<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>
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<p>HTH</p>
<p><br>
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<p>Iurii</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>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Ʈ <508682179@qq.com><br>
<b>Sent:</b> 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>
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