<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Omer,<div class=""><br class=""></div><div class="">first of all a small notice, usually users writing to this forum are requested to sign e-mail, together with affiliation.</div><div class=""><br class=""></div><div class="">This being said, few remarks about your input:</div><div class=""><br class=""></div><div class="">1) you should carefully check (and visualise, using e.g. XcrysDen) your structure and lattice vectors. While</div><div class="">your structure does not look unreasonable (as it would be in the case in which, for example, two different atoms</div><div class="">were overlapped), it does not seem at a first glance a (110) surface deriving from the bulk Fe</div><div class="">crystal. Atoms look irregularly placed in space and a side view shows different spaced lattice planes. While this can be</div><div class="">“the right structure” after a relaxation of the slab, it would be better to have a look to your “starting structure” (that</div><div class="">derived from the crystal with no relaxation of atoms), to check if it is correct.</div><div class=""><br class=""></div><div class="">2) also the lattice vectors need to be checked :</div><div class=""><blockquote type="cite" class=""><div class=""><div class="yahoo-style-wrap" style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif; font-size: 13px;"><div dir="ltr" data-setdir="false" class=""><div class=""><div class="">        7.4474000931         0.0000000000         0.0000000000</div><div class="">        2.4824640508         7.0214770799         0.0000000000</div></div></div></div></div></blockquote>These two vectors have an angle of 70 degrees, is that what you expect?</div><div class=""><br class=""></div><div class="">3) any reason why, at least at a first step, to include vdw_corr? Is vdW correction really important for your system?</div><div class=""><br class=""></div><div class="">4) from the QE web site I can look into Fe.pbe-spn-kjpaw_psl.1.0.0.UPF pseudo potential that should be similar to yours,</div><div class="">but generated within a more recent release of PS library. I read</div><div class=""><div class="">Suggested minimum cutoff for wavefunctions:  71. Ry</div><div class="">Suggested minimum cutoff for charge density: 496. Ry</div></div><div class="">As such, the suggested cutoff is more than twice than yours, and the ratio between ecutrho and ecutwfc is about 7, but in your case</div><div class="">I see only a ratio of 5. While this parameters could have nothing to do with your convergence issues, I would carefully check the convergence of </div><div class="">the calculated properties with respect to them, you could easily fall into a wrong-result potential well!</div><div class=""><br class=""></div><div class="">5) also you should check that the choice of atoms to keep fixed during relaxation is reasonable</div><div class=""><br class=""></div><div class="">6) once all checks have been done, should you system be particularly tricky, you might consider to reduce mixing_beta to 0.1 or less, at least in the first</div><div class="">relaxation steps.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 10 Feb 2022, at 11:41, Omer Mutasim via users <<a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class=""><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr" data-setdir="false" class="">Dear all</div><div dir="ltr" data-setdir="false" class="">I tried to relax <span class="">Fe (110) slab , but it doesn't converge. It takes very long time even though it is small slab with only 45 atoms.</span></div><div dir="ltr" data-setdir="false" class=""><span class=""> I tried f-d, m-p smearing but to no avail.</span></div><div dir="ltr" data-setdir="false" class=""><span class="">Can you help me please ? to know what is wrong with my input file attached below:</span></div><div dir="ltr" data-setdir="false" class=""><span class=""><br class=""></span></div><div dir="ltr" data-setdir="false" class=""><div class=""><div class="">&CONTROL</div><div class="">    calculation   = "relax"</div><div class=""><span style="white-space: pre-wrap;" class="">     </span>prefix = 'x'</div><div class="">    outdir = '/scratch'</div><div class="">    pseudo_dir = '/xx/'</div><div class=""><span style="white-space: pre-wrap;" class="">       </span>  !restart_mode = 'restart'</div><div class="">    forc_conv_thr =  1.0e-03</div><div class=""><span style="white-space: pre-wrap;" class="">    </span>etot_conv_thr<span style="white-space: pre-wrap;" class="">      </span>=<span style="white-space: pre-wrap;" class="">  </span>1e-04</div><div class="">    nstep         = 9999</div><div class=""><br class=""></div><div class="">/</div><div class=""><br class=""></div><div class="">&SYSTEM</div><div class=""><span style="white-space: pre-wrap;" class=""> </span>ibrav     =<span style="white-space: pre-wrap;" class=""> </span>0</div><div class="">    ecutrho   = 150</div><div class="">    ecutwfc   = 30</div><div class="">    nat       = 45</div><div class="">    ntyp      = 1</div><div class=""><span style="white-space: pre-wrap;" class=""> </span>occupations  ='smearing' , smearing='f-d' , degauss=0.005</div><div class=""><span style="white-space: pre-wrap;" class="">   </span>vdw_corr     = 'DFT-D3'</div><div class=""><span style="white-space: pre-wrap;" class="">   </span>nspin = 2</div><div class=""><span style="white-space: pre-wrap;" class="">        </span>starting_magnetization(1) = 0.1</div><div class="">/</div><div class="">&ELECTRONS</div><div class="">    conv_thr         =<span style="white-space: pre-wrap;" class="">      </span>1e-06</div><div class="">    electron_maxstep = 9999</div><div class=""><span style="white-space: pre-wrap;" class="">     </span>mixing_mode<span style="white-space: pre-wrap;" class="">        </span>='local-TF'</div><div class="">    mixing_beta      =  0.3</div><div class="">/</div><div class=""><br class=""></div><div class="">&IONS</div><div class="">/</div><div class=""><br class=""></div><div class="">K_POINTS {automatic}</div><div class="">2<span style="white-space: pre-wrap;" class="">     </span>2<span style="white-space: pre-wrap;" class="">  </span>1<span style="white-space: pre-wrap;" class="">  </span>0<span style="white-space: pre-wrap;" class="">  </span>0<span style="white-space: pre-wrap;" class="">  </span>0</div><div class=""><br class=""></div><div class="">ATOMIC_SPECIES</div><div class="">Fe  55.845   Fe.pbe-spn-kjpaw_psl.0.2.1.UPF</div><div class="">CELL_PARAMETERS {angstrom}</div><div class="">        7.4474000931         0.0000000000         0.0000000000</div><div class="">        2.4824640508         7.0214770799         0.0000000000</div><div class="">        0.0000000000         0.0000000000        25.1350002289</div><div class="">ATOMIC_POSITIONS (angstrom)</div><div class="">Fe            5.5818789877        2.5026591675       10.5421792561    0   0   0</div><div class="">Fe            4.1125866520        4.8151882619       10.6772393880</div><div class="">Fe            2.1958530690        7.2414707420       10.3206255931</div><div class="">Fe            1.1033564060        1.9504258780        0.0000000000    0   0   0</div><div class="">Fe            1.1240846033        1.9239546627        4.4015746387</div><div class="">Fe            0.5929191720        2.2727761723        9.2300878464    0   0   0</div><div class="">Fe            1.9418633362        0.7673280599        2.1503683749</div><div class="">Fe            1.8505911190        0.7816285240        6.8697562640</div><div class="">Fe            3.5857982640        1.9504258780        0.0000000000    0   0   0</div><div class="">Fe            3.6010156782        2.0356057803        4.4040536951</div><div class="">Fe            3.3892107507        2.4333408596        9.2315052153    0   0   0</div><div class="">Fe            4.4107991582        0.7671459373        2.2844419078</div><div class="">Fe            4.3403612910        0.9089118831        6.8687340519</div><div class="">Fe            6.0682401770        1.9504258780        0.0000000000    0   0   0</div><div class="">Fe            6.0921186925        1.9492701251        4.5081309218</div><div class="">Fe            6.8957462620        0.7801563310        2.0268864960    0   0   0</div><div class="">Fe            6.8261914569        0.9046029160        6.7661838994</div><div class="">Fe            1.8724868770        4.4014805858       -0.2143812725</div><div class="">Fe            1.8485507821        4.2994702275        4.3824953904    0   0   0</div><div class="">Fe            1.8240284641        4.7344494204        9.2345798280</div><div class="">Fe            2.7582676160        3.1206253240        2.0268864960    0   0   0</div><div class="">Fe            2.6683169740        3.1739888190        6.8797363658</div><div class="">Fe            4.3474449433        4.3631009861       -0.1911888976</div><div class="">Fe            4.3246850209        4.4213381253        4.3668090656    0   0   0</div><div class="">Fe            5.2753804683        3.1017230426        2.1588431075</div><div class="">Fe            5.1435681580        3.2467521647        6.6302721725    0   0   0</div><div class="">Fe            6.8866553226        4.2727158920       -0.2151129276</div><div class="">Fe            6.8148177194        4.3601995734        4.3973105493</div><div class="">Fe            6.4979897094        4.6088015071        9.2447583930    0   0   0</div><div class="">Fe            7.7586179448        3.1003648378        2.1698200674</div><div class="">Fe            7.6317422302        3.2430726605        6.8687193850    0   0   0</div><div class="">Fe            2.7205563083        6.7460510219       -0.2000658247</div><div class="">Fe            2.7608454757        6.6172987829        4.5215696688</div><div class="">Fe            3.5857721560        5.4611644180        2.0268864960    0   0   0</div><div class="">Fe            3.6115378719        5.4595736549        6.6122865627</div><div class="">Fe            5.2407577750        6.6313638640        0.0000000000    0   0   0</div><div class="">Fe            5.2548206739        6.7098271636        4.3861096452</div><div class="">Fe            4.8691076063        6.9050837980        9.2329583714</div><div class="">Fe            6.0682884220        5.4611644180        2.0268864960    0   0   0</div><div class="">Fe            6.1028694761        5.5498338413        6.8798135598</div><div class="">Fe            7.7231996880        6.6313638640        0.0000000000    0   0   0</div><div class="">Fe            7.7426438544        6.6251084192        4.3864901090</div><div class="">Fe            7.3977446239        6.9684054207        9.2402605725</div><div class="">Fe            8.5507305580        5.4611644180        2.0268864960    0   0   0</div><div class="">Fe            8.6014581434        5.5444835700        6.8763383415</div></div></div></div></div>_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br class=""><div class="">
<div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class=""><a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: http://www.researcherid.com/rid/A-1951-2009<br class="">Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele/home" class="">https://sites.google.com/view/giovanni-cantele/home</a></div>
</div>
<br class=""></div></body></html>