<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>