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Dear Omer<br>
One thing that can also help is increasing nbnd. <br>
I had several issues with that when modelling magnetic systems, especially iron.<br>
<br>
Best<br>
Cyrille <br>
________________________________<br>
Cyrille Barreteau<br>
CEA Saclay, IRAMIS, SPEC Bat. 771<br>
91191 Gif sur Yvette Cedex, FRANCE<br>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~<br>
+33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile)<br>
email: cyrille.barreteau@cea.fr<br>
Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/<br>
COSMICS: making molecular spintonics reality (video).<br>
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<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De :</b> users <users-bounces@lists.quantum-espresso.org> de la part de Thomas Brumme <tbrumme@msx.tu-dresden.de><br>
<b>Envoyé :</b> jeudi 10 février 2022 12:25:06<br>
<b>À :</b> Omer Mutasim; Quantum ESPRESSO users Forum<br>
<b>Objet :</b> Re: [QE-users] Fe (110) slab isn't converging</font>
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<p>Dear Omer,</p>
<p>what is not converging? The scf or the relaxation?<br>
Looking at your input I can see one main problem: the cutoff. Please have a look at this very useful page:<br>
<br>
<a class="moz-txt-link-freetext" href="https://www.materialscloud.org/discover/sssp/plot/efficiency/Fe">https://www.materialscloud.org/discover/sssp/plot/efficiency/Fe</a><br>
<br>
The pseudopotential you're using needs much more than 30 Ry cutoff. I guess that you will need to increase the cutoff to at least 50 Ry for the wave functions and 400 Ry for the density.<br>
Furthermore, your smearing is quite low. If you have problems with convergence, increasing this to ~100meV can help.</p>
<p>Kind regards</p>
<p>Thomas<br>
</p>
<div class="moz-cite-prefix">On 2/10/22 11:41, Omer Mutasim via users wrote:<br>
</div>
<blockquote type="cite" cite="mid:1910680797.717967.1644489703531@mail.yahoo.com">
<div class="yahoo-style-wrap" style="font-family:Helvetica Neue,
Helvetica, Arial, sans-serif;font-size:13px;">
<div dir="ltr" data-setdir="false">Dear all</div>
<div dir="ltr" data-setdir="false">I tried to relax <span>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"><span> I tried f-d, m-p smearing but to no avail.</span></div>
<div dir="ltr" data-setdir="false"><span>Can you help me please ? to know what is wrong with my input file attached below:</span></div>
<div dir="ltr" data-setdir="false"><span><br>
</span></div>
<div dir="ltr" data-setdir="false">
<div>
<div>&CONTROL</div>
<div> calculation = "relax"</div>
<div><span style="white-space: pre-wrap;"></span>prefix = 'x'</div>
<div> outdir = '/scratch'</div>
<div> pseudo_dir = '/xx/'</div>
<div><span style="white-space: pre-wrap;"></span> !restart_mode = 'restart'</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 = 9999</div>
<div><br>
</div>
<div>/</div>
<div><br>
</div>
<div>&SYSTEM</div>
<div><span style="white-space: pre-wrap;"></span>ibrav =<span style="white-space: pre-wrap;">
</span>0</div>
<div> ecutrho = 150</div>
<div> ecutwfc = 30</div>
<div> nat = 45</div>
<div> ntyp = 1</div>
<div><span style="white-space: pre-wrap;"></span>occupations ='smearing' , smearing='f-d' , degauss=0.005</div>
<div><span style="white-space: pre-wrap;"></span>vdw_corr = 'DFT-D3'</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>/</div>
<div>&ELECTRONS</div>
<div> conv_thr =<span style="white-space: pre-wrap;"> </span>1e-06</div>
<div> electron_maxstep = 9999</div>
<div><span style="white-space: pre-wrap;"></span>mixing_mode<span style="white-space: pre-wrap;">
</span>='local-TF'</div>
<div> mixing_beta = 0.3</div>
<div>/</div>
<div><br>
</div>
<div>&IONS</div>
<div>/</div>
<div><br>
</div>
<div>K_POINTS {automatic}</div>
<div>2<span style="white-space: pre-wrap;"> </span>2<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>0</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div>Fe 55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF</div>
<div>CELL_PARAMETERS {angstrom}</div>
<div> 7.4474000931 0.0000000000 0.0000000000</div>
<div> 2.4824640508 7.0214770799 0.0000000000</div>
<div> 0.0000000000 0.0000000000 25.1350002289</div>
<div>ATOMIC_POSITIONS (angstrom)</div>
<div>Fe 5.5818789877 2.5026591675 10.5421792561 0 0 0</div>
<div>Fe 4.1125866520 4.8151882619 10.6772393880</div>
<div>Fe 2.1958530690 7.2414707420 10.3206255931</div>
<div>Fe 1.1033564060 1.9504258780 0.0000000000 0 0 0</div>
<div>Fe 1.1240846033 1.9239546627 4.4015746387</div>
<div>Fe 0.5929191720 2.2727761723 9.2300878464 0 0 0</div>
<div>Fe 1.9418633362 0.7673280599 2.1503683749</div>
<div>Fe 1.8505911190 0.7816285240 6.8697562640</div>
<div>Fe 3.5857982640 1.9504258780 0.0000000000 0 0 0</div>
<div>Fe 3.6010156782 2.0356057803 4.4040536951</div>
<div>Fe 3.3892107507 2.4333408596 9.2315052153 0 0 0</div>
<div>Fe 4.4107991582 0.7671459373 2.2844419078</div>
<div>Fe 4.3403612910 0.9089118831 6.8687340519</div>
<div>Fe 6.0682401770 1.9504258780 0.0000000000 0 0 0</div>
<div>Fe 6.0921186925 1.9492701251 4.5081309218</div>
<div>Fe 6.8957462620 0.7801563310 2.0268864960 0 0 0</div>
<div>Fe 6.8261914569 0.9046029160 6.7661838994</div>
<div>Fe 1.8724868770 4.4014805858 -0.2143812725</div>
<div>Fe 1.8485507821 4.2994702275 4.3824953904 0 0 0</div>
<div>Fe 1.8240284641 4.7344494204 9.2345798280</div>
<div>Fe 2.7582676160 3.1206253240 2.0268864960 0 0 0</div>
<div>Fe 2.6683169740 3.1739888190 6.8797363658</div>
<div>Fe 4.3474449433 4.3631009861 -0.1911888976</div>
<div>Fe 4.3246850209 4.4213381253 4.3668090656 0 0 0</div>
<div>Fe 5.2753804683 3.1017230426 2.1588431075</div>
<div>Fe 5.1435681580 3.2467521647 6.6302721725 0 0 0</div>
<div>Fe 6.8866553226 4.2727158920 -0.2151129276</div>
<div>Fe 6.8148177194 4.3601995734 4.3973105493</div>
<div>Fe 6.4979897094 4.6088015071 9.2447583930 0 0 0</div>
<div>Fe 7.7586179448 3.1003648378 2.1698200674</div>
<div>Fe 7.6317422302 3.2430726605 6.8687193850 0 0 0</div>
<div>Fe 2.7205563083 6.7460510219 -0.2000658247</div>
<div>Fe 2.7608454757 6.6172987829 4.5215696688</div>
<div>Fe 3.5857721560 5.4611644180 2.0268864960 0 0 0</div>
<div>Fe 3.6115378719 5.4595736549 6.6122865627</div>
<div>Fe 5.2407577750 6.6313638640 0.0000000000 0 0 0</div>
<div>Fe 5.2548206739 6.7098271636 4.3861096452</div>
<div>Fe 4.8691076063 6.9050837980 9.2329583714</div>
<div>Fe 6.0682884220 5.4611644180 2.0268864960 0 0 0</div>
<div>Fe 6.1028694761 5.5498338413 6.8798135598</div>
<div>Fe 7.7231996880 6.6313638640 0.0000000000 0 0 0</div>
<div>Fe 7.7426438544 6.6251084192 4.3864901090</div>
<div>Fe 7.3977446239 6.9684054207 9.2402605725</div>
<div>Fe 8.5507305580 5.4611644180 2.0268864960 0 0 0</div>
<div>Fe 8.6014581434 5.5444835700 6.8763383415</div>
</div>
</div>
</div>
<br>
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</blockquote>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - KOE / 103
Bergstr. 66c
01069 Dresden
Tel: +49 (0)351 463 40844
email: <a class="moz-txt-link-abbreviated" href="mailto:thomas.brumme@tu-dresden.de">thomas.brumme@tu-dresden.de</a></pre>
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