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<p>Hello Gui,</p>
<p>Another reason your calculation take very long is your low <b>mixing_beta</b>
(ELECTRONS).<br>
Is it really necessary? The smaller, the more robust, but the
slower you get to the electronic ground state.<br>
Also, your <b>conv_thr</b> (ELECTRONS) is quite high, it might
lead to a lot of noise for the BFGS algorithm.<br>
It's worth checking whether your forces have converged at that
value, and if not, make it tighter. Here in the lab we typically
use 1e-11*nat. It might make the overall time-to-solution for the
ionic ground state faster, and your result will be much more
accurate.<br>
</p>
<p>Hope it was helpful,</p>
<p> Leonid<br>
</p>
<br>
<br>
<div class="moz-cite-prefix">On 09/29/2018 05:43 AM, Gui Wei wrote:<br>
</div>
<blockquote type="cite"
cite="mid:36d2dd59.2287.166236cecaf.Coremail.201707021019@cqu.edu.cn">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<div>Hi,</div>
<div><span style="white-space:pre"> </span>When I relax
Fe(110)@Graphene system ( 2 iron layers, the bottom layer is
fixed and 1 graphene layer), It took about 3 days on 12
processors.And then I add a hydroxyl group and an epoxy group to
the graphene (GO),when I try to relax Fe(110)@GO system ,10 days
have passed,but the calculation has not completed.Is it a normal
phenomenon? Can I speed up the calculation by adjusting the
parameters?I put the latest structure in the attachment.</div>
<div><br>
</div>
<div>&input</div>
<div>&control</div>
<div> calculation = 'relax',</div>
<div> prefix='relax919',</div>
<div> pseudo_dir =
'/public/home/duan1/guiwei/QE/q-e-qe-6.3/pseudo/',</div>
<div> outdir='/public/home/duan1/guiwei/QE/q-e-qe-6.3/tempdir/'</div>
<div> tstress = .true.</div>
<div> tprnfor = .true.</div>
<div> etot_conv_thr=1.0D-4</div>
<div> forc_conv_thr=1.0D-3 </div>
<div>/</div>
<div> &system </div>
<div> ibrav= 0, </div>
<div> nat=127, </div>
<div> ntyp=4,</div>
<div> nspin = 2 </div>
<div> starting_magnetization(1) =0.4</div>
<div> occupations='smearing',</div>
<div> smearing='mp',</div>
<div> degauss=0.02,</div>
<div> ecutwfc =46.0</div>
<div> ecutrho =240.0</div>
<div> vdw_corr='DFT-D' </div>
<div> london_s6 = 0.75</div>
<div>/</div>
<div>&electrons</div>
<div> conv_thr = 1.0d-5</div>
<div> mixing_beta = 0.1</div>
<div> mixing_mode = 'local-TF'</div>
<div> mixing_ndim=16</div>
<div> electron_maxstep=200</div>
<div>/</div>
<div>&IONS</div>
<div> ion_dynamics='bfgs'</div>
<div>/</div>
<div>CELL_PARAMETERS angstrom</div>
<div> 19.67999 0.000000 0.000000</div>
<div> 0.000000 8.521686 0.000000</div>
<div> 0.000000 0.000000 17.00000</div>
<div>ATOMIC_SPECIES</div>
<div>Fe 55.847 Fe.pbe-n-kjpaw_psl.0.2.4.UPF</div>
<div>C 12.0107 C.pbe-n-kjpaw_psl.0.1.UPF</div>
<div>H 1.00 H.pbe-kjpaw.UPF</div>
<div>O 16.00 O.pbe-kjpaw.UPF</div>
<div>ATOMIC_POSITIONS crystal</div>
<div>......</div>
<div>K_POINTS automatic</div>
<div>2 2 1 0 0 0</div>
<div><br>
</div>
<div>SCF cycles-energy</div>
<div>1<span style="white-space:pre"> </span>-9767.89327</div>
<div>2<span style="white-space:pre"> </span>-9768.09035</div>
<div>3<span style="white-space:pre"> </span>-9768.21939</div>
<div>4<span style="white-space:pre"> </span>-9768.29336</div>
<div>5<span style="white-space:pre"> </span>-9768.3223</div>
<div>6<span style="white-space:pre"> </span>-9768.34762</div>
<div>7<span style="white-space:pre"> </span>-9768.35676</div>
<div>8<span style="white-space:pre"> </span>-9768.36679</div>
<div>9<span style="white-space:pre"> </span>-9768.37243</div>
<div>10<span style="white-space:pre"> </span>-9768.37741</div>
<div>11<span style="white-space:pre"> </span>-9768.38306</div>
<div>12<span style="white-space:pre"> </span>-9768.38827</div>
<div>13<span style="white-space:pre"> </span>-9768.39248</div>
<div>14<span style="white-space:pre"> </span>-9768.39624</div>
<div>15<span style="white-space:pre"> </span>-9768.39967</div>
<div>16<span style="white-space:pre"> </span>-9768.40172</div>
<div>17<span style="white-space:pre"> </span>-9768.40319</div>
<div>18<span style="white-space:pre"> </span>-9768.40448</div>
<div>19<span style="white-space:pre"> </span>-9768.40551</div>
<div>20<span style="white-space:pre"> </span>-9768.40628</div>
<div>21<span style="white-space:pre"> </span>-9768.40679</div>
<div>22<span style="white-space:pre"> </span>-9768.4071</div>
<div>23<span style="white-space:pre"> </span>-9768.40735</div>
<div>24<span style="white-space:pre"> </span>-9768.40762</div>
<div>25<span style="white-space:pre"> </span>-9768.40786</div>
<div>26<span style="white-space:pre"> </span>-9768.4081</div>
<div>27<span style="white-space:pre"> </span>-9768.40837</div>
<div>28<span style="white-space:pre"> </span>-9768.40865</div>
<div>29<span style="white-space:pre"> </span>-9768.409</div>
<div>30<span style="white-space:pre"> </span>-9768.40946</div>
<div>31<span style="white-space:pre"> </span>-9768.40995</div>
<div>32<span style="white-space:pre"> </span>-9768.41052</div>
<div>33<span style="white-space:pre"> </span>-9768.41119</div>
<div>34<span style="white-space:pre"> </span>-9768.41209</div>
<div>35<span style="white-space:pre"> </span>-9768.41307</div>
<div>36<span style="white-space:pre"> </span>-9768.41367</div>
<div>37<span style="white-space:pre"> </span>-9768.4144</div>
<div>38<span style="white-space:pre"> </span>-9768.41472</div>
<div>39<span style="white-space:pre"> </span>-9768.41506</div>
<div>40<span style="white-space:pre"> </span>-9768.41546</div>
<div>41<span style="white-space:pre"> </span>-9768.41586</div>
<div>42<span style="white-space:pre"> </span>-9768.41613</div>
<div>43<span style="white-space:pre"> </span>-9768.41647</div>
<div>44<span style="white-space:pre"> </span>-9768.41681</div>
<div>45<span style="white-space:pre"> </span>-9768.41705</div>
<div>46<span style="white-space:pre"> </span>-9768.41728</div>
<div>47<span style="white-space:pre"> </span>-9768.41754</div>
<div>48<span style="white-space:pre"> </span>-9768.41781</div>
<div><br>
</div>
<div><br>
</div>
<div>thanks</div>
<div><br>
</div>
<div>Gui Wei</div>
<div><br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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