<div dir="ltr"><div dir="ltr">Dear Paolo and Pascal,<div><br></div><div>thanks a lot! the optimization worked out.</div><div>Here the input file I used:</div><div><br></div><div><div>&CONTROL</div><div> calculation = "relax"</div><div>prefix ='PdNP_85_LDA_repeated'</div><div> forc_conv_thr = 1.0e-04</div><div> max_seconds = 1.34369e+14</div><div> nstep = 400</div><div> pseudo_dir = "/home/pcosta/pseudo"</div><div><span style="white-space:pre"> </span>verbosity ='high'</div><div>disk_io ='none'</div><div> tprnfor = .TRUE.</div><div> tstress = .TRUE.</div><div>/</div><div><br></div><div>&SYSTEM</div><div> a = 3.50000e+01</div><div> degauss = 0.10</div><div> ecutrho = 1.33000e+02</div><div> ecutwfc = 3.2000e+01</div><div> lda_plus_u = .FALSE.</div><div> ibrav = 1</div><div> nat = 85</div><div> nspin = 1</div><div> ntyp = 1</div><div> occupations = "smearing"</div><div> smearing = "gaussian"</div><div> starting_magnetization(1) = 2.00000e-01</div><div> vdw_corr = 'grimme-d3'</div><div>/</div><div><br></div><div>&ELECTRONS</div><div> conv_thr = 1.00000e-06</div><div> diagonalization = "david"</div><div> mixing_beta = 0.2</div><div> electron_maxstep = 250</div><div> startingpot = "atomic"</div><div> startingwfc = "atomic+random"</div><div>/</div><div><br></div><div>&IONS</div><div> ion_dynamics = "bfgs"</div><div><span style="white-space:pre"> </span>trust_radius_min=1e-5</div><div>/</div><div><br></div><div>K_POINTS {gamma}</div><div><br></div><div>ATOMIC_SPECIES</div><div>Pd 106.42000 Pd.pz-n-kjpaw_psl.0.2.2.UPF</div><div><br></div><div>ATOMIC_POSITIONS {angstrom}</div><div>Pd 15.651285575 15.839374147 18.141807297</div><div>Pd 13.679056221 15.884950248 16.365856521</div><div>Pd 15.268237302 16.891958404 14.493223618</div><div>Pd 17.301218578 16.863360888 16.267767127</div><div>Pd 18.952157486 17.887594602 14.394258626</div><div>Pd 19.333870884 16.834272033 18.042753506</div><div>Pd 20.924289227 17.841280514 16.170670472</div><div>Pd 17.677693493 15.827324971 19.857009409</div><div>Pd 16.925472930 17.898755823 12.680268897</div><div>Pd 18.601786362 18.902020156 10.887397463</div><div>Pd 20.549619421 18.876757822 12.582398423</div><div>Pd 22.491344678 18.847147992 14.284321610</div><div>Pd 19.717617469 15.826169876 21.549335603</div><div>Pd 21.299858715 16.804885871 19.759553610</div><div>Pd 22.875614738 17.784234547 17.964625795</div><div>Pd 24.335776502 18.761121932 16.080607063</div><div>Pd 11.726854806 15.940763191 14.573056501</div><div>Pd 13.301987076 16.920472702 12.777222925</div><div>Pd 14.884747364 17.899511731 10.987571218</div><div>Pd 16.572146513 18.872214097 9.301472338</div><div>Pd 10.267968628 14.964129845 16.458234547</div><div>Pd 12.113133781 14.879139102 18.254145743</div><div>Pd 14.055309645 14.850061457 19.954611618</div><div>Pd 16.002439732 14.824519081 21.649266248</div><div>Pd 18.031246953 14.853271531 23.236256975</div><div>Pd 14.529736800 19.233797150 13.238919886</div><div>Pd 16.278553919 20.181160843 11.500003883</div><div>Pd 18.351036459 20.265548998 13.135708442</div><div>Pd 16.649456198 19.155047142 15.001250246</div><div>Pd 18.682445457 19.126118294 16.775948752</div><div>Pd 14.999088803 18.131301175 16.874846070</div><div>Pd 17.031810590 18.102154792 18.649842313</div><div>Pd 12.930989911 18.242545125 15.054042319</div><div>Pd 20.319881420 20.237448837 14.855372742</div><div>Pd 22.218399030 20.096652149 16.687364303</div><div>Pd 20.715373290 19.144927271 18.639274762</div><div>Pd 19.116272595 18.153794322 20.454284373</div><div>Pd 11.455176687 17.190750201 16.975857705</div><div>Pd 13.328124264 17.151051999 18.837421635</div><div>Pd 15.297192647 17.123309857 20.556324308</div><div>Pd 17.394693643 17.106786889 22.161805340</div><div>Pd 14.284585932 13.488967167 17.681441465</div><div>Pd 12.385442330 13.629025211 15.851198256</div><div>Pd 13.887343396 14.580448662 13.897518093</div><div>Pd 15.920952882 14.600458991 15.759545830</div><div>Pd 17.571054017 15.624339456 13.886162858</div><div>Pd 17.953445344 14.571551624 17.534658103</div><div>Pd 19.603766010 15.595538542 15.660368741</div><div>Pd 16.253646252 13.460748816 19.400529683</div><div>Pd 15.485853950 15.572066359 12.082392617</div><div>Pd 17.208242311 16.619537138 10.375944445</div><div>Pd 19.306484240 16.603833352 11.980031507</div><div>Pd 21.275496050 16.575698903 13.698639890</div><div>Pd 18.325532455 13.543840335 21.037008568</div><div>Pd 20.073073192 14.491767501 19.297173959</div><div>Pd 21.671281215 15.483425835 17.481917148</div><div>Pd 23.148188056 16.534682525 15.561081812</div><div>Pd 17.832346678 14.425101128 11.582975732</div><div>Pd 16.118155202 13.351650053 13.308870817</div><div>Pd 14.586297993 12.412028179 15.268992287</div><div>Pd 18.208467162 13.390560809 15.170608536</div><div>Pd 16.515408062 12.261058334 17.092807469</div><div>Pd 19.937609884 14.383750261 13.206042500</div><div>Pd 21.831454723 14.368420869 15.072970864</div><div>Pd 20.334156588 13.292706454 16.989320572</div><div>Pd 18.585153218 12.354702233 18.759817502</div><div>Pd 12.771610446 19.357929230 17.462453513</div><div>Pd 14.268072486 20.434374744 15.545717088</div><div>Pd 16.018744682 21.370926424 13.775986473</div><div>Pd 16.394322083 20.335905860 17.364206491</div><div>Pd 18.088791181 21.466118339 15.442640764</div><div>Pd 14.665078474 19.342774246 19.328864992</div><div>Pd 16.769990839 19.301584943 20.953296318</div><div>Pd 18.484679771 20.373966817 19.226470308</div><div>Pd 20.017520681 21.314373913 17.267945737</div><div>Pd 18.456350644 12.234806438 12.798131152</div><div>Pd 16.791841651 11.202542298 14.688738874</div><div>Pd 18.842833456 11.173779026 16.478312439</div><div>Pd 20.507060685 12.206102772 14.587709360</div><div>Pd 15.760582697 22.552940771 16.056045534</div><div>Pd 14.095390866 21.521164276 17.946726797</div><div>Pd 16.146027543 21.491504345 19.736660234</div><div>Pd 17.811353844 22.523469659 17.846600204</div><div>Pd 15.539077757 23.606476640 18.395432431</div><div>Pd 19.064257281 10.120552913 14.138271805</div></div><div><br></div><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno sab 2 feb 2019 alle ore 11:08 Paolo Costa <<a href="mailto:paolo.costa85@gmail.com">paolo.costa85@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Paolo and Pascal,<div><br></div><div>thanks a lot for your advices. </div><div>I will let you know if it worked.</div><div><br></div><div>Paolo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno sab 2 feb 2019 alle ore 07:59 Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div>I would also decrease nstep: if something does not converge in a hundred steps or so, it will never converge.</div><div><br></div><div>This kind of behavior typically indicates that there is a mismatch between the forces and the energy (that is: the forces are not exactly the gradient of the energy). The Tkatchenko-Scheffler method seems to have a similar problem (see Issue #88: <a href="https://gitlab.com/QEF/q-e/issues/88" target="_blank">https://gitlab.com/QEF/q-e/issues/88</a>). I would first of all check whether DFT-D3 has a similar problem as well (e.g. by removing it, or replacing it with DFT-D). <br></div><div><br></div><div>Possible solutions:</div><div><br></div><div>- find the origin of the mentioned discrepancy (good luck)</div><div>- increase convergence thresholds (it is likely that the code is oscillating between two almost equal configurations)<br></div><div>- use a minimization algorithm based on energies only, or (more likely) on forces only, such as damped dynamics</div><div><br></div><div>Paolo<br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Feb 2, 2019 at 9:53 AM pboulet <<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-amu.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div>Hello,</div><div><br></div><div>I would try to increase a little degauss, e.g. to 0.05. </div><div>I would also decrease electron_maxstep to 250. It will change nothing to the convergence, but at least if it fails you will have gain time!</div><div><br></div><div>HTH</div><br><div>
<div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="text-align:start;text-indent:0px"><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-size:16pt;font-family:Mistral">Pascal Boulet</span></div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><font face="Lucida Handwriting"><span style="font-size:21px">—</span></font></div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><em style="color:rgb(34,187,234);font-family:verdana;font-size:11px;line-height:22px">Professor in computational chemistry - DEPARTMENT OF CHEMISTRY</em></div><div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;font-family:Tahoma,Verdana,Arial,Helvetica,sans-serif;font-size:15px;line-height:22px"><span style="font-size:11px;font-family:verdana">Director of the Madirel laboratory</span></div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;font-family:Tahoma,Verdana,Arial,Helvetica,sans-serif;font-size:15px;line-height:22px"><span style="font-size:11px;font-family:verdana">Aix-Marseille University </span><span style="font-size:11px;font-family:verdana">- Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none;font-family:Tahoma,Verdana,Arial,Helvetica,sans-serif;font-size:15px;line-height:22px"><span style="font-size:11px;font-family:verdana">Tél: +33(0)4 13 55 18 19 - Fax : +33(0)4 13 55 18 50</span></div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><font face="verdana"><span style="font-size:12px;line-height:22px">Email : </span></font><font face="verdana" color="#22bbea"><span style="font-size:12px;line-height:20px"><a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-amu.fr</a></span></font></div><div style="font-size:14px"><br></div></div></div></div></div><br class="gmail-m_-1825100610022590064gmail-m_4332380800912732243gmail-m_9045456822662394659Apple-interchange-newline"><br class="gmail-m_-1825100610022590064gmail-m_4332380800912732243gmail-m_9045456822662394659Apple-interchange-newline">
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<div><br><blockquote type="cite"><div>Le 2 févr. 2019 à 01:47, Paolo Costa <<a href="mailto:paolo.costa85@gmail.com" target="_blank">paolo.costa85@gmail.com</a>> a écrit :</div><br class="gmail-m_-1825100610022590064gmail-m_4332380800912732243gmail-m_9045456822662394659Apple-interchange-newline"><div><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear QE users,<div><br></div><div>I am trying to optimize a cluster containing 85 palladium atoms.</div><div>However it seems that the calculation enters in a loop and it does not converge, here the energy for each cycle:</div><div><div>! total energy = -27326.55422382 Ry</div><div>! total energy = -27327.06749227 Ry</div><div>! total energy = -27327.44742387 Ry</div><div>! total energy = -27327.76043984 Ry</div><div>! total energy = -27327.83241782 Ry</div><div>! total energy = -27327.84760427 Ry</div><div>! total energy = -27327.85426380 Ry</div><div>! total energy = -27327.85726693 Ry</div><div>! total energy = -27327.85858776 Ry</div><div>! total energy = -27327.85958983 Ry</div><div>! total energy = -27327.86039255 Ry</div><div>! total energy = -27327.86087175 Ry</div><div>! total energy = -27327.86115383 Ry</div><div>! total energy = -27327.86135810 Ry</div><div>! total energy = -27327.86152017 Ry</div><div>! total energy = -27327.86162682 Ry</div><div>! total energy = -27327.86171309 Ry</div><div>! total energy = -27327.86180281 Ry</div><div>! total energy = -27327.86188529 Ry</div><div>! total energy = -27327.86193621 Ry</div><div>! total energy = -27327.86196966 Ry</div><div>! total energy = -27327.86200675 Ry</div><div>! total energy = -27327.86203109 Ry</div><div>! total energy = -27327.86205804 Ry</div><div>! total energy = -27327.86207529 Ry</div><div>! total energy = -27327.86209972 Ry</div><div>! total energy = -27327.86211808 Ry</div><div>! total energy = -27327.86212653 Ry</div><div>! total energy = -27327.86213274 Ry</div><div>! total energy = -27327.86213618 Ry</div><div>! total energy = -27327.86214367 Ry</div><div>! total energy = -27327.86214649 Ry</div><div>! total energy = -27327.86215043 Ry</div><div>! total energy = -27327.86214971 Ry</div><div>! total energy = -27327.86214997 Ry</div><div>! total energy = -27327.86215111 Ry</div><div>! total energy = -27327.86215060 Ry</div><div>! total energy = -27327.86215121 Ry</div><div>! total energy = -27327.86215071 Ry</div><div>! total energy = -27327.86215091 Ry</div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><u>! total energy = -27327.86215098 Ry</u></div><div><u>! total energy = -27327.86215071 Ry</u></div><div><u>! total energy = -27327.86215074 Ry</u></div><div><br></div><div>I would like to know how to solve the problem. In addition here my input file.</div><div><br></div><div>Thanks in advance.</div><div><div><br></div><div>&CONTROL</div><div> calculation = "relax"</div><div>prefix ='PdNP_85_LDA'</div><div> forc_conv_thr = 1.0e-04</div><div> max_seconds = 1.34369e+14</div><div> nstep = 800</div><div> pseudo_dir = "/home/pcosta/pseudo"</div><div><span style="white-space:pre-wrap"> </span>verbosity ='high'</div><div>disk_io ='none'</div><div> tprnfor = .TRUE.</div><div> tstress = .TRUE.</div><div>/</div><div><br></div><div>&SYSTEM</div><div> a = 3.50000e+01</div><div> degauss = 1.50000e-02</div><div> ecutrho = 1.33000e+02</div><div> ecutwfc = 3.2000e+01</div><div> lda_plus_u = .FALSE.</div><div> ibrav = 1</div><div> nat = 85</div><div> nspin = 1</div><div> ntyp = 1</div><div> occupations = "smearing"</div><div> smearing = "gaussian"</div><div> starting_magnetization(1) = 2.00000e-01</div><div> vdw_corr = 'grimme-d3'</div><div>/</div><div><br></div><div>&ELECTRONS</div><div> conv_thr = 1.00000e-08</div><div> diagonalization = "david"</div><div> mixing_beta = 0.2</div><div> electron_maxstep = 800</div><div> startingpot = "atomic"</div><div> startingwfc = "atomic+random"</div><div>/</div><div><br></div><div>&IONS</div><div> ion_dynamics = "bfgs"</div><div><span style="white-space:pre-wrap"> </span>trust_radius_min=1e-5</div><div>/</div><div><br></div><div>K_POINTS {gamma}</div><div><br></div><div>ATOMIC_SPECIES</div><div>Pd 106.42000 Pd.pz-n-kjpaw_psl.0.2.2.UPF</div><div><br></div><div>ATOMIC_POSITIONS {angstrom}</div><div>Pd 15.776820 15.903080 18.073770</div><div>Pd 13.861740 15.947890 16.372170</div><div>Pd 15.426330 16.891080 14.607090</div><div>Pd 17.339080 16.844820 16.311460</div><div>Pd 18.903660 17.788010 14.546390</div><div>Pd 19.237700 16.790950 18.028860</div><div>Pd 20.816440 17.748340 16.229570</div><div>Pd 17.689590 15.856780 19.778310</div><div>Pd 16.975260 17.828530 12.847760</div><div>Pd 18.570070 18.796940 11.026040</div><div>Pd 20.500000 18.751390 12.742100</div><div>Pd 22.364760 18.706220 14.403920</div><div>Pd 19.600740 15.810070 21.482820</div><div>Pd 21.206620 16.763870 19.717150</div><div>Pd 22.748800 17.737590 17.835530</div><div>Pd 24.322110 18.688150 16.053790</div><div>Pd 11.886050 15.964270 14.712830</div><div>Pd 13.491300 16.916240 12.952550</div><div>Pd 15.004030 17.840610 11.205900</div><div>Pd 16.545790 18.780840 9.431780</div><div>Pd 10.275990 14.989220 16.543560</div><div>Pd 12.269750 14.998870 18.133740</div><div>Pd 14.170130 14.930450 19.899420</div><div>Pd 16.138350 14.920080 21.533320</div><div>Pd 18.056230 14.884320 23.208070</div><div>Pd 14.812290 19.063690 13.385100</div><div>Pd 16.379960 20.041440 11.613080</div><div>Pd 18.303760 20.017670 13.301860</div><div>Pd 16.728710 19.035300 15.082270</div><div>Pd 18.648070 19.012670 16.763720</div><div>Pd 15.156510 18.054700 16.859480</div><div>Pd 17.076040 18.034690 18.532810</div><div>Pd 13.234570 18.083640 15.155940</div><div>Pd 20.227600 19.993890 14.990690</div><div>Pd 22.151300 19.970120 16.679380</div><div>Pd 20.570710 18.988560 18.452590</div><div>Pd 18.987980 18.008990 20.217740</div><div>Pd 11.679690 17.105560 16.939740</div><div>Pd 13.591300 17.086050 18.604820</div><div>Pd 15.497560 17.050130 20.317280</div><div>Pd 17.401810 17.014340 22.027600</div><div>Pd 14.353250 13.784050 17.521250</div><div>Pd 12.421840 13.836590 15.841810</div><div>Pd 13.994670 14.793240 14.062880</div><div>Pd 15.935220 14.740470 15.750230</div><div>Pd 17.500910 15.694120 13.975160</div><div>Pd 17.872280 14.687800 17.434540</div><div>Pd 19.429680 15.639620 15.658700</div><div>Pd 16.284240 13.728290 19.210540</div><div>Pd 15.567540 15.749910 12.283910</div><div>Pd 17.140290 16.706510 10.505080</div><div>Pd 19.073920 16.650450 12.197390</div><div>Pd 20.999510 16.591890 13.891230</div><div>Pd 18.226670 13.682240 20.878200</div><div>Pd 19.776270 14.629820 19.109600</div><div>Pd 21.374640 15.586780 17.349740</div><div>Pd 22.970990 16.542650 15.591720</div><div>Pd 17.813280 14.564160 11.809350</div><div>Pd 16.272540 13.570020 13.595860</div><div>Pd 14.725500 12.579240 15.366950</div><div>Pd 18.215930 13.541560 15.273450</div><div>Pd 16.666980 12.552890 17.036500</div><div>Pd 19.760790 14.538960 13.480320</div><div>Pd 21.688380 14.503850 15.165370</div><div>Pd 20.145540 13.519610 16.919810</div><div>Pd 18.618160 12.524270 18.720940</div><div>Pd 12.824840 19.253220 17.422890</div><div>Pd 14.389300 20.188650 15.625310</div><div>Pd 15.937510 21.120970 13.823770</div><div>Pd 16.330060 20.205960 17.306090</div><div>Pd 17.870000 21.136320 15.503860</div><div>Pd 14.759580 19.267480 19.108760</div><div>Pd 16.705570 19.291080 20.772730</div><div>Pd 18.237800 20.217270 18.977850</div><div>Pd 19.818670 21.153740 17.191370</div><div>Pd 18.518490 12.413770 12.842670</div><div>Pd 16.923030 11.449920 14.609650</div><div>Pd 18.863830 11.377970 16.278280</div><div>Pd 20.420780 12.330080 14.518590</div><div>Pd 15.802800 22.375450 16.028650</div><div>Pd 14.249000 21.410550 17.831820</div><div>Pd 16.203800 21.434420 19.485420</div><div>Pd 17.719490 22.386670 17.690140</div><div>Pd 15.573820 23.543960 18.485200</div><div>Pd 19.033400 10.228370 14.054610</div></div><div><br></div>-- <br><div dir="ltr" class="gmail-m_-1825100610022590064gmail-m_4332380800912732243gmail-m_9045456822662394659gmail_signature"><div dir="ltr">Paolo Costa, Ph.D.<div>Postdoctoral Researcher</div><div>Department of Chemistry and Biomolecular Sciences</div><div>University of Ottawa</div><div>10 Marie Curie, Ottawa, ON K1N 6N5, Canada</div><div>Room number: DRO 326 (D'Iorio Hall)</div></div></div></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Paolo Costa, Ph.D.<div>Postdoctoral Researcher</div><div>Department of Chemistry and Biomolecular Sciences</div><div>University of Ottawa</div><div>10 Marie Curie, Ottawa, ON K1N 6N5, Canada</div><div>Room number: DRO 326 (D'Iorio Hall)</div></div></div>