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<div dir="ltr" data-setdir="false"><br></div></div><div id="ydpf74c2630yahoo_quoted_8935960193" class="ydpf74c2630yahoo_quoted"><div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;"><div><div id="ydpf74c2630yiv8161555182"><div><div class="ydpf74c2630yiv8161555182ydp3fff00b8yahoo_quoted" id="ydpf74c2630yiv8161555182ydp3fff00b8yahoo_quoted_9538252850"><div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;"><div><div id="ydpf74c2630yiv8161555182ydp3fff00b8yiv9504855609"><div><div class="ydpf74c2630yiv8161555182ydp3fff00b8yiv9504855609ydpe6c77614yahoo_quoted" id="ydpf74c2630yiv8161555182ydp3fff00b8yiv9504855609ydpe6c77614yahoo_quoted_9458092560"><div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;"><div><br clear="none"></div>
<div><div id="ydpf74c2630yiv8161555182ydp3fff00b8yiv9504855609ydpe6c77614yiv4659683557"><div><div class="ydpf74c2630yiv8161555182ydp3fff00b8yiv9504855609ydpe6c77614yiv4659683557yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr">Dear all</div><div class="ydpf74c2630yiv8161555182yqt6581885505" id="ydpf74c2630yiv8161555182yqtfd23457"><div class="ydpf74c2630yiv8161555182ydp3fff00b8yiv9504855609yqt5287217264" id="ydpf74c2630yiv8161555182ydp3fff00b8yiv9504855609yqtfd20632"><div dir="ltr"><br></div><div dir="ltr">I am running a slab surface for Ni5P4 but it is not converging even after 106 iterations.</div><div dir="ltr">Please review my input file shown below:, and tell me what is wrong with it</div><div dir="ltr"><br clear="none"></div><div dir="ltr"><br clear="none"></div><div dir="ltr"><div><div>&CONTROL</div><div> calculation = "relax"</div><div><span style="white-space:pre-wrap;"> </span>prefix = '001_P_slab'</div><div> outdir = './outdir'</div><div> pseudo_dir = '/home/QE-test/pseudo/'</div><div><span style="white-space:pre-wrap;"> </span>restart_mode = 'from_scratch'</div><div> forc_conv_thr = 1.0e-03</div><div><span style="white-space:pre-wrap;"> </span>etot_conv_thr<span style="white-space:pre-wrap;"> </span>=<span style="white-space:pre-wrap;"> </span>1e-04</div><div> nstep = 200</div><div> tefield = .TRUE</div><div><span style="white-space:pre-wrap;"> </span>dipfield = .TRUE</div><div>/</div><div><br clear="none"></div><div>&SYSTEM</div><div><span style="white-space:pre-wrap;"> </span>ibrav <span style="white-space:pre-wrap;"> </span>=<span style="white-space:pre-wrap;"> </span> 0</div><div> ecutrho = 150</div><div> ecutwfc = 30</div><div> nat = 108</div><div> ntyp = 2</div><div><span style="white-space:pre-wrap;"> </span>occupations='smearing',smearing='gaussian',degauss=0.005</div><div><span style="white-space:pre-wrap;"> </span>vdw_corr<span style="white-space:pre-wrap;"> </span>=<span style="white-space:pre-wrap;"> </span>'DFT-D2'</div><div><span style="white-space:pre-wrap;"> </span>edir = 3<span style="white-space:pre-wrap;"> </span>,<span style="white-space:pre-wrap;"> </span>emaxpos =0.6872,<span style="white-space:pre-wrap;"> </span>eopreg = 0.08<span style="white-space:pre-wrap;"> </span>,<span style="white-space:pre-wrap;"> </span>eamp = 0.001,<span style="white-space:pre-wrap;"> </span></div><div> <span style="white-space:pre-wrap;"> </span> nspin = 2</div><div><span style="white-space:pre-wrap;"> </span> starting_magnetization(1)= 0.1 </div><div> <span style="white-space:pre-wrap;"> </span> starting_magnetization(2)= 0.12</div><div>/</div><div>&ELECTRONS</div><div> conv_thr =<span style="white-space:pre-wrap;"> </span>1e-06</div><div> electron_maxstep = 200</div><div> mixing_beta = 0.3</div><div><br clear="none"></div><div>/</div><div><br clear="none"></div><div>&IONS</div><div>/</div><div><br clear="none"></div><div>K_POINTS {automatic}</div><div>3<span style="white-space:pre-wrap;"> </span>3<span style="white-space:pre-wrap;"> </span>1<span style="white-space:pre-wrap;"> </span>0<span style="white-space:pre-wrap;"> </span>0<span style="white-space:pre-wrap;"> </span>1</div><div><br clear="none"></div><div>ATOMIC_SPECIES</div><div>Ni<span style="white-space:pre-wrap;"> </span>58.69340<span style="white-space:pre-wrap;"> </span>Ni.pbe-n-rrkjus_psl.0.1.UPF</div><div>P<span style="white-space:pre-wrap;"> </span>30.97376<span style="white-space:pre-wrap;"> </span>P.pbe-n-rrkjus_psl.1.0.0.UPF</div><div><br clear="none"></div><div>CELL_PARAMETERS {angstrom}</div><div> 11.765383541833 0.0000000000 0.0000000000</div><div> -5.88269177091652 10.1891210324947 0.0000000000</div><div> 0.0000000000 0.0000000000 30.9938690567585</div><div><br clear="none"></div><div>ATOMIC_POSITIONS {angstrom}</div><div>Ni<span style="white-space:pre-wrap;"> </span>3.161064423101993 1.317623168185447 0.978894100813777 </div><div>Ni<span style="white-space:pre-wrap;"> </span>2.721627347814529 2.078750509312804 6.475828629193028 </div><div>Ni<span style="white-space:pre-wrap;"> </span>2.721627347814529 4.713996845683698 6.475828629193028 </div><div>Ni<span style="white-space:pre-wrap;"> </span>0.439437075287465 3.396373677498250 6.475828629193028 </div><div>Ni<span style="white-space:pre-wrap;"> </span>5.443254695629057 0.000000000000001 0.978894100813777 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-2.721627347814530 8.871497864309303 0.978894100813777 </div><div>Ni<span style="white-space:pre-wrap;"> </span>3.161064423101991 8.110370523181949 0.978894100813777 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-2.721627347814528 4.713996845683694 0.978894100813777 </div><div>Ni<span style="white-space:pre-wrap;"> </span>2.721627347814528 8.871497864309305 6.475828629193028 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-3.161064423101993 5.475124186811053 6.475828629193028 </div><div>Ni<span style="white-space:pre-wrap;"> </span>8.604319118731052 1.317623168185449 6.475828629193028 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-3.161064423101992 8.110370523181945 6.475828629193028 </div><div>Ni<span style="white-space:pre-wrap;"> </span>6.322128846203986 0.000000000000002 6.475828629193028 </div><div>Ni<span style="white-space:pre-wrap;"> </span>6.322128846203989 6.792747354996501 6.475828629193028 </div><div>Ni<span style="white-space:pre-wrap;"> </span>5.443254695629061 6.792747354996501 0.978894100813777 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-0.439437075287463 3.396373677498250 0.978894100813777 </div><div>Ni<span style="white-space:pre-wrap;"> </span>3.161064423101993 5.475124186811055 0.978894100813777 </div><div>Ni<span style="white-space:pre-wrap;"> </span>9.043756194018519 2.078750509312805 0.978894100813777 </div><div>Ni<span style="white-space:pre-wrap;"> </span>1.221011503971433 4.677893393491889 2.606426475976306 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-1.221011503971435 8.907601316501113 8.103361004355556 </div><div>Ni<span style="white-space:pre-wrap;"> </span>4.661680266945089 1.281519715993642 8.103361004355556 </div><div>Ni<span style="white-space:pre-wrap;"> </span>2.442023007942866 0.000000000000001 8.103361004355556 </div><div>Ni<span style="white-space:pre-wrap;"> </span>3.440668762973656 3.396373677498250 2.606426475976306 </div><div>Ni<span style="white-space:pre-wrap;"> </span>1.221011503971433 2.114853961504610 2.606426475976306 </div><div>Ni<span style="white-space:pre-wrap;"> </span>7.103703274887954 1.281519715993641 2.606426475976306 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-4.661680266945087 8.074267070990137 2.606426475976306 </div><div>Ni<span style="white-space:pre-wrap;"> </span>4.661680266945087 5.511227639002864 8.103361004355556 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-1.221011503971433 2.114853961504610 8.103361004355556 </div><div>Ni<span style="white-space:pre-wrap;"> </span>4.661680266945087 8.074267070990143 8.103361004355556 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-1.221011503971432 4.677893393491891 8.103361004355556 </div><div>Ni<span style="white-space:pre-wrap;"> </span>2.442023007942868 6.792747354996500 8.103361004355556 </div><div>Ni<span style="white-space:pre-wrap;"> </span>8.324714778859390 3.396373677498252 8.103361004355556 </div><div>Ni<span style="white-space:pre-wrap;"> </span>9.323360533890177 0.000000000000002 2.606426475976306 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-2.442023007942864 6.792747354996498 2.606426475976306 </div><div>Ni<span style="white-space:pre-wrap;"> </span>1.221011503971433 8.907601316501113 2.606426475976306 </div><div>Ni<span style="white-space:pre-wrap;"> </span>7.103703274887957 5.511227639002861 2.606426475976306 </div><div>Ni<span style="white-space:pre-wrap;"> </span>3.178594844579324 1.287259587508613 4.171953429658716 </div><div>Ni<span style="white-space:pre-wrap;"> </span>2.704096926337197 2.109114089989639 9.668887958037967 </div><div>Ni<span style="white-space:pre-wrap;"> </span>2.704096926337198 4.683633265006863 9.668887958037967 </div><div>Ni<span style="white-space:pre-wrap;"> </span>0.474497918242127 3.396373677498250 9.668887958037967 </div><div>Ni<span style="white-space:pre-wrap;"> </span>5.408193852674395 0.000000000000001 4.171953429658716 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-2.704096926337197 8.901861444986137 4.171953429658716 </div><div>Ni<span style="white-space:pre-wrap;"> </span>3.178594844579324 8.080006942505111 4.171953429658716 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-2.704096926337197 4.683633265006860 4.171953429658716 </div><div>Ni<span style="white-space:pre-wrap;"> </span>2.704096926337196 8.901861444986141 9.668887958037967 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-3.178594844579325 5.505487767487888 9.668887958037967 </div><div>Ni<span style="white-space:pre-wrap;"> </span>8.586788697253718 1.287259587508615 9.668887958037967 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-3.178594844579323 8.080006942505111 9.668887958037967 </div><div>Ni<span style="white-space:pre-wrap;"> </span>6.357189689158648 0.000000000000002 9.668887958037967 </div><div>Ni<span style="white-space:pre-wrap;"> </span>6.357189689158651 6.792747354996501 9.668887958037967 </div><div>Ni<span style="white-space:pre-wrap;"> </span>5.408193852674395 6.792747354996501 4.171953429658716 </div><div>Ni<span style="white-space:pre-wrap;"> </span>-0.474497918242125 3.396373677498250 4.171953429658716 </div><div>Ni<span style="white-space:pre-wrap;"> </span>3.178594844579324 5.505487767487889 4.171953429658716 </div><div>Ni<span style="white-space:pre-wrap;"> </span>9.061286615495845 2.109114089989639 4.171953429658716 </div><div>Ni<span style="white-space:pre-wrap;"> </span>0.000000000000000 0.000000000000000 2.207678845287675 </div><div>Ni<span style="white-space:pre-wrap;"> </span>0.000000000000000 0.000000000000000 7.704613373666925 </div><div>Ni<span style="white-space:pre-wrap;"> </span>0.000000000000000 6.792747354996499 2.207678845287675 </div><div>Ni<span style="white-space:pre-wrap;"> </span>5.882691770916521 3.396373677498251 2.207678845287675 </div><div>Ni<span style="white-space:pre-wrap;"> </span>0.000000000000000 6.792747354996499 7.704613373666925 </div><div>Ni<span style="white-space:pre-wrap;"> </span>5.882691770916521 3.396373677498251 7.704613373666925 </div><div>P<span style="white-space:pre-wrap;"> </span>-1.069002748610952 8.644314429021447 2.546839705688675 </div><div>P<span style="white-space:pre-wrap;"> </span> 1.069002748610949 4.941180280971555 8.043774234067923 </div><div>P<span style="white-space:pre-wrap;"> </span> 1.069002748610950 1.851567074024946 8.043774234067923 </div><div>P<span style="white-space:pre-wrap;"> </span> 3.744686273694621 3.396373677498250 8.043774234067923 </div><div>P<span style="white-space:pre-wrap;"> </span> 2.138005497221900 0.000000000000001 2.546839705688675 </div><div>P<span style="white-space:pre-wrap;"> </span> 4.813689022305572 1.544806603473305 2.546839705688675 </div><div>P<span style="white-space:pre-wrap;"> </span> 4.813689022305571 5.247940751523198 2.546839705688675 </div><div>P<span style="white-space:pre-wrap;"> </span>-1.069002748610950 1.851567074024944 2.546839705688675 </div><div>P<span style="white-space:pre-wrap;"> </span> 6.951694519527472 1.544806603473307 8.043774234067923 </div><div>P<span style="white-space:pre-wrap;"> </span>-4.813689022305571 8.337553958469803 8.043774234067923 </div><div>P<span style="white-space:pre-wrap;"> </span> 1.069002748610949 8.644314429021447 8.043774234067923 </div><div>P<span style="white-space:pre-wrap;"> </span> 6.951694519527472 5.247940751523197 8.043774234067923 </div><div>P<span style="white-space:pre-wrap;"> </span> 9.627378044611143 0.000000000000002 8.043774234067923 </div><div>P<span style="white-space:pre-wrap;"> </span>-2.138005497221899 6.792747354996499 8.043774234067923 </div><div>P<span style="white-space:pre-wrap;"> </span> 2.138005497221902 6.792747354996500 2.546839705688675 </div><div>P<span style="white-space:pre-wrap;"> </span> 8.020697268138422 3.396373677498252 2.546839705688675 </div><div>P<span style="white-space:pre-wrap;"> </span> 4.813689022305573 8.337553958469806 2.546839705688675 </div><div>P<span style="white-space:pre-wrap;"> </span>-1.069002748610949 4.941180280971554 2.546839705688675 </div><div>P<span style="white-space:pre-wrap;"> </span> 1.049001596589834 4.975823292482037 4.865776505830745 </div><div>P<span style="white-space:pre-wrap;"> </span>-1.049001596589835 8.609671417510965 10.362711034209996 </div><div>P<span style="white-space:pre-wrap;"> </span> 4.833690174326688 1.579449614983787 10.362711034209996 </div><div>P<span style="white-space:pre-wrap;"> </span> 2.098003193179669 0.000000000000001 10.362711034209996 </div><div>P<span style="white-space:pre-wrap;"> </span> 3.784688577736853 3.396373677498250 4.865776505830745 </div><div>P<span style="white-space:pre-wrap;"> </span> 1.049001596589834 1.816924062514464 4.865776505830745 </div><div>P<span style="white-space:pre-wrap;"> </span> 6.931693367506355 1.579449614983789 4.865776505830745 </div><div>P<span style="white-space:pre-wrap;"> </span>-4.833690174326687 8.372196969980285 4.865776505830745 </div><div>P<span style="white-space:pre-wrap;"> </span> 4.833690174326687 5.213297740012716 10.362711034209996 </div><div>P<span style="white-space:pre-wrap;"> </span>-1.049001596589833 1.816924062514462 10.362711034209996 </div><div>P<span style="white-space:pre-wrap;"> </span> 4.833690174326687 8.372196969980289 10.362711034209996 </div><div>P<span style="white-space:pre-wrap;"> </span>-1.049001596589834 4.975823292482035 10.362711034209996 </div><div>P<span style="white-space:pre-wrap;"> </span> 2.098003193179670 6.792747354996500 10.362711034209996 </div><div>P<span style="white-space:pre-wrap;"> </span> 7.980694964096191 3.396373677498252 10.362711034209996 </div><div>P<span style="white-space:pre-wrap;"> </span> 9.667380348653376 0.000000000000002 4.865776505830745 </div><div>P<span style="white-space:pre-wrap;"> </span>-2.098003193179669 6.792747354996499 4.865776505830745 </div><div>P<span style="white-space:pre-wrap;"> </span> 1.049001596589834 8.609671417510967 4.865776505830745 </div><div>P<span style="white-space:pre-wrap;"> </span> 6.931693367506357 5.213297740012715 4.865776505830745 </div><div>P<span style="white-space:pre-wrap;"> </span> 0.000000000000000 0.000000000000000 0.000000000000000 </div><div>P<span style="white-space:pre-wrap;"> </span> 0.000000000000000 0.000000000000000 5.496934528379251 </div><div>P<span style="white-space:pre-wrap;"> </span> 0.000000000000000 6.792747354996499 0.000000000000000 </div><div>P<span style="white-space:pre-wrap;"> </span> 5.882691770916521 3.396373677498251 0.000000000000000 </div><div>P<span style="white-space:pre-wrap;"> </span> 0.000000000000000 6.792747354996499 5.496934528379251 </div><div>P<span style="white-space:pre-wrap;"> </span> 5.882691770916521 3.396373677498251 5.496934528379251 </div><div>P<span style="white-space:pre-wrap;"> </span> 1.960897256972174 3.396373677498250 0.652046373756347 </div><div>P<span style="white-space:pre-wrap;"> </span> 3.921794513944348 0.000000000000001 6.148980902135598 </div><div>P<span style="white-space:pre-wrap;"> </span> 7.843589027888695 0.000000000000002 0.652046373756347 </div><div>P<span style="white-space:pre-wrap;"> </span>-3.921794513944346 6.792747354996498 0.652046373756347 </div><div>P<span style="white-space:pre-wrap;"> </span> 3.921794513944348 6.792747354996500 6.148980902135598 </div><div>P<span style="white-space:pre-wrap;"> </span>-1.960897256972173 3.396373677498249 6.148980902135598 </div><div><br clear="none"></div><div><br 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