<div dir="auto"><div>Hi</div><div dir="auto">that’s expected behavior sometimes when you go from a small unit cell to a large doped supercell. A few likely causes: the system size (nat = 120) increases SCF / ionic work a lot, the very small smearing (degauss = 0.001) and very tight conv_thr make each SCF converge slowly, and a full vc-relax (cell + ions) on a large supercell is computationally heavy.</div><div dir="auto"><br></div><div dir="auto">Hope it helps.</div><div dir="auto"><br></div><div dir="auto"><div class="gmail_quote gmail_quote_container" dir="auto"><div dir="ltr" class="gmail_attr">On Wed, 10 Sep, 2025, 5:33 pm Monika Srivastava via users, <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-family:Helvetica Neue,Helvetica,Arial,sans-serif;font-size:13px"><div></div>
<div><span style="color:rgb(38,40,42)">Please find the attached file I am trying to vc-relax unit cell was optimized in 30hrs but after making supercell with strontium doping it is keep on going more than 120 hrs and still running without giving any error</span></div></div><div id="m_-2753284502650577590ydp7088de55yahoo_quoted_8284649992"><div style="font-family:'Helvetica Neue',Helvetica,Arial,sans-serif;font-size:13px;color:#26282a"><div><div id="m_-2753284502650577590ydp7088de55yiv0297553705"><div style="font-family:Helvetica Neue,Helvetica,Arial,sans-serif;font-size:13px"><div dir="ltr"><br></div><div dir="ltr"><div><div>&CONTROL</div><div> calculation = "vc-relax"</div><div> max_seconds = 84600</div><div> prefix ="lsmo"</div><div> outdir ="./outdir_lsmo"</div><div> restart_mode = "from_scratch"</div><div> pseudo_dir = "/net/pr2/projects/plgrid/plggkowalskigroup/Sandra_work/LSMO/pseudo"</div><div> etot_conv_thr = 1e-05</div><div> forc_conv_thr = 1e-04</div><div> disk_io = "high"</div><div>/</div><div><br></div><div>&SYSTEM</div><div> ibrav = 0</div><div> nat = 120</div><div> ntyp = 4</div><div> nspin = 2</div><div> ecutwfc = 45</div><div> ecutrho = 180 </div><div> occupations = "smearing"</div><div> smearing = "gaussian"</div><div> degauss = 0.001</div><div> starting_magnetization(1) = 0.00000e+00</div><div> starting_magnetization(2) = 2.00000e-01</div><div> starting_magnetization(3) = 0.00000e-01</div><div>/</div><div><br></div><div>&ELECTRONS</div><div> conv_thr = 1.00000e-8</div><div> electron_maxstep = 500</div><div> mixing_beta = 2.5000000e-01</div><div> startingpot = "atomic"</div><div> startingwfc = "atomic+random"</div><div> diago_david_ndim = 4</div><div>/ </div><div><br></div><div>&IONS</div><div> ion_dynamics = "bfgs"</div><div>/</div><div><br></div><div>&CELL</div><div> cell_dynamics = "bfgs"</div><div> cell_dofree = "all"</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div>Mn 54.93805 mn_pbe_v1.5.uspp.F.UPF</div><div>O 15.99940 O.pbe-n-kjpaw_psl.0.1.UPF</div><div>La 138.90550 La.paw.z_11.atompaw.wentzcovitch.v1.2.upf</div><div>Sr 87.62 Sr_pbe_v1.uspp.F.UPF</div><div><br></div><div>CELL_PARAMETERS (angstrom)</div><div> 11.2969865799 0.0000000000 0.0000000000</div><div> -5.6484932899 9.7834773644 0.0000000000</div><div> 0.0000000000 0.0000000000 13.5085849762</div><div><br></div><div>ATOMIC_POSITIONS (crystal)</div><div> Mn 0.0000000000 0.0000000000 0.0000000000</div><div> Mn 0.0000000000 0.5000000000 0.0000000000</div><div> Mn 0.5000000000 0.0000000000 0.0000000000</div><div> Mn 0.5000000000 0.5000000000 0.0000000000</div><div> O 0.3333294689 0.8804080486 0.0833345577</div><div> O 0.1195919811 0.4529214501 0.0833345577</div><div> O 0.6195919514 0.4529214501 0.0833345577</div><div> O 0.8333294392 0.8804080486 0.0833345577</div><div> O 0.1195919439 0.9529213309 0.0833345577</div><div> O 0.3333294690 0.3804080188 0.0833345577</div><div> O 0.5470785498 0.6666705608 0.0833345577</div><div> O 0.0470785908 0.6666705608 0.0833345577</div><div> O 0.8333294391 0.3804080188 0.0833345577</div><div> O 0.0470785759 0.1666705459 0.0833345577</div><div> O 0.5470785499 0.1666705459 0.0833345577</div><div> O 0.6195919514 0.9529213309 0.0833345577</div><div> Sr 0.8333333731 0.6666666865 0.0833349600</div><div> Sr 0.3333333432 0.1666666716 0.0833349600</div><div> La 0.8333333731 0.1666666716 0.0833349600</div><div> La 0.3333333432 0.6666666865 0.0833349600</div><div> Mn 0.6666666865 0.3333333433 0.1666651666</div><div> Mn 0.6666666865 0.8333333134 0.1666651666</div><div> Mn 0.1666666418 0.8333333134 0.1666651666</div><div> Mn 0.1666666716 0.3333333433 0.1666651666</div><div> O 0.0000045120 0.2862591147 0.2499982566</div><div> O 0.7862546444 0.9999954701 0.2499982566</div><div> O 0.5000045299 0.2862591147 0.2499982566</div><div> O 0.7137408852 0.7137453557 0.2499982566</div><div> O 0.2137408704 0.7137453557 0.2499982566</div><div> O 0.0000045332 0.7862591148 0.2499982566</div><div> O 0.5000045300 0.7862591148 0.2499982566</div><div> O 0.7862546444 0.4999954998 0.2499982566</div><div> O 0.2137408704 0.2137453854 0.2499982566</div><div> O 0.2862546146 0.4999954998 0.2499982566</div><div> O 0.2862546146 0.9999954701 0.2499982566</div><div> O 0.7137408853 0.2137453854 0.2499982566</div><div> Sr 0.5000000000 0.5000000000 0.2500008941</div><div> La 0.5000000000 0.0000000000 0.2500008941</div><div> La 0.0000000000 0.0000000000 0.2500008941</div><div> La 0.0000000000 0.5000000000 0.2500008941</div><div> Mn 0.3333333432 0.1666666716 0.3333334625</div><div> Mn 0.8333333731 0.1666666716 0.3333334625</div><div> Mn 0.8333333731 0.6666666865 0.3333334625</div><div> Mn 0.3333333432 0.6666666865 0.3333334625</div><div> La 0.1666666716 0.3333333433 0.4166661203</div><div> Sr 0.6666666865 0.8333333134 0.4166661203</div><div> La 0.1666666418 0.8333333134 0.4166661203</div><div> La 0.6666666865 0.3333333433 0.4166661203</div><div> O 0.4529260695 0.6195876598 0.4166683852</div><div> O 0.9529260397 0.6195876598 0.4166683852</div><div> O 0.4529260695 0.1195876374 0.4166683852</div><div> O 0.1666615754 0.5470739603 0.4166683852</div><div> O 0.6666615605 0.5470739603 0.4166683852</div><div> O 0.9529260397 0.1195876374 0.4166683852</div><div> O 0.3804123402 0.8333383798 0.4166683852</div><div> O 0.1666615605 0.0470739342 0.4166683852</div><div> O 0.6666615605 0.0470739342 0.4166683852</div><div> O 0.8804123402 0.8333383798 0.4166683852</div><div> O 0.8804123402 0.3333384394 0.4166683852</div><div> O 0.3804123700 0.3333384394 0.4166683852</div><div> Mn 0.0000000000 0.5000000000 0.5000000000</div><div> Mn 0.5000000000 0.5000000000 0.5000000000</div><div> Mn 0.0000000000 0.0000000000 0.5000000000</div><div> Mn 0.5000000000 0.0000000000 0.5000000000</div><div> O 0.8333384394 0.9529260397 0.5833316446</div><div> O 0.3333384394 0.9529260397 0.5833316446</div><div> O 0.5470739603 0.8804123401 0.5833316446</div><div> O 0.6195876598 0.6666615605 0.5833316446</div><div> O 0.1195876300 0.6666615605 0.5833316446</div><div> O 0.0470739007 0.8804123401 0.5833316446</div><div> O 0.8333384395 0.4529260695 0.5833316446</div><div> O 0.3333384395 0.4529260695 0.5833316446</div><div> O 0.6195876598 0.1666615605 0.5833316446</div><div> O 0.0470739268 0.3804123700 0.5833316446</div><div> O 0.5470739604 0.3804123700 0.5833316446</div><div> O 0.1195876300 0.1666615605 0.5833316446</div><div> La 0.3333333432 0.1666666716 0.5833338499</div><div> La 0.8333333731 0.1666666716 0.5833338499</div><div> Sr 0.8333333731 0.6666666865 0.5833338499</div><div> La 0.3333333432 0.6666666865 0.5833338499</div><div> Mn 0.6666666865 0.3333333433 0.6666665674</div><div> Mn 0.1666666418 0.8333333134 0.6666665674</div><div> Mn 0.1666666716 0.3333333433 0.6666665674</div><div> Mn 0.6666666865 0.8333333134 0.6666665674</div><div> La 0.5000000000 0.0000000000 0.7499991060</div><div> La 0.0000000000 0.5000000000 0.7499991060</div><div> Sr 0.5000000000 0.5000000000 0.7499991060</div><div> La 0.0000000000 0.0000000000 0.7499991060</div><div> O 0.2137453854 0.0000045078 0.7500017285</div><div> O 0.2862591148 0.7862546444 0.7500017285</div><div> O 0.7862591148 0.7862546444 0.7500017285</div><div> O 0.7137454152 0.0000045078 0.7500017285</div><div> O 0.7862591147 0.2862546146 0.7500017285</div><div> O 0.9999954701 0.7137408853 0.7500017285</div><div> O 0.2862591147 0.2862546146 0.7500017285</div><div> O 0.9999954701 0.2137408853 0.7500017285</div><div> O 0.4999954701 0.2137408853 0.7500017285</div><div> O 0.4999954700 0.7137408853 0.7500017285</div><div> O 0.7137454152 0.5000045300 0.7500017285</div><div> O 0.2137454003 0.5000045300 0.7500017285</div><div> Mn 0.3333333432 0.6666666865 0.8333347440</div><div> Mn 0.8333333731 0.6666666865 0.8333347440</div><div> Mn 0.3333333432 0.1666666716 0.8333347440</div><div> Mn 0.8333333731 0.1666666716 0.8333347440</div><div> La 0.1666666716 0.3333333433 0.9166650772</div><div> La 0.6666666865 0.3333333433 0.9166650772</div><div> Sr 0.6666666865 0.8333333134 0.9166650772</div><div> La 0.1666666418 0.8333333134 0.9166650772</div><div> O 0.1666705460 0.1195919737 0.9166654348</div><div> O 0.6666705609 0.1195919737 0.9166654348</div><div> O 0.8804080486 0.5470785498 0.9166654348</div><div> O 0.1666705459 0.6195919513 0.9166654348</div><div> O 0.9529213905 0.8333294391 0.9166654348</div><div> O 0.4529214203 0.3333294690 0.9166654348</div><div> O 0.9529213906 0.3333294690 0.9166654348</div><div> O 0.4529214203 0.8333294391 0.9166654348</div><div> O 0.3804080188 0.0470785759 0.9166654348</div><div> O 0.8804080486 0.0470785759 0.9166654348</div><div> O 0.3804080189 0.5470785498 0.9166654348</div><div> O 0.6666705608 0.6195919513 0.9166654348</div><div><br></div><div>K_POINTS {automatic}</div><div> 2 2 1 0 0 0</div><div><br></div><div>HUBBARD (ortho-atomic)</div><div>U Mn-3d 4.0</div><div><br></div></div><br></div></div></div></div>
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