<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>