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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>
</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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