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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">
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        <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>
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      <br>
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      <pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
    </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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