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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear QE users,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I want to calculate the mobility of metal atom on surface bu neb.x. However, the image 9 is very difficult to converge. Could you please give me some advice. The input file as follows:</div>
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<br>
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Thanks.<br>
LIANG XIongyi</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
City University of Hong Kong</div>
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<br>
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<span>BEGIN<br>
</span>
<div>BEGIN_PATH_INPUT<br>
</div>
<div>&PATH<br>
</div>
<div> restart_mode = 'from_scratch'<br>
</div>
<div> string_method = 'neb',<br>
</div>
<div> nstep_path = 30, <br>
</div>
<div> ds = 1.D0,<br>
</div>
<div> opt_scheme = "broyden",<br>
</div>
<div> num_of_images = 10,<br>
</div>
<div> k_max = 0.3D0,<br>
</div>
<div> k_min = 0.2D0,<br>
</div>
<div> path_thr = 0.05D0,<br>
</div>
<div><br>
</div>
<div>/<br>
</div>
<div>END_PATH_INPUT<br>
</div>
<div><br>
</div>
<div>BEGIN_ENGINE_INPUT<br>
</div>
<div>&CONTROL<br>
</div>
<div> prefix='av-y',<br>
</div>
<div> outdir='/home/qeuser/Clarence/phosphorene/v/d3/av/neb',<br>
</div>
<div> pseudo_dir='/home/qeuser/SSSP_acc_PBE' ,<br>
</div>
<div> verbosity='low',<br>
</div>
<div> etot_conv_thr = 1.0D-5 ,<br>
</div>
<div> forc_conv_thr = 6.0D-4 ,<br>
</div>
<div> nstep = 200 ,<br>
</div>
<div> wf_collect = .true. ,<br>
</div>
<div> verbosity='low',<br>
</div>
<div>/<br>
</div>
<div>&SYSTEM<br>
</div>
<div> ibrav=8,<br>
</div>
<div> celldm(1)=25.0298004651d0, celldm(2)=1.3810663486d0, celldm(3)=1.8874762178d0,<br>
</div>
<div> nat=65,<br>
</div>
<div> ntyp=2,<br>
</div>
<div> ecutwfc=50,<br>
</div>
<div> ecutrho=500,<br>
</div>
<div> input_dft='PBE',<br>
</div>
<div> occupations='smearing',<br>
</div>
<div> smearing = 'gaussian' ,<br>
</div>
<div> degauss = 0.005 ,<br>
</div>
<div> nspin = 2 ,<br>
</div>
<div> starting_magnetization(1) = 0.5 ,<br>
</div>
<div> vdw_corr = 'DFT-D3' ,<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>&ELECTRONS<br>
</div>
<div> conv_thr=1d-06,<br>
</div>
<div> mixing_beta=0.7d0,<br>
</div>
<div> mixing_mode ='local-TF',<br>
</div>
<div> electron_maxstep = 1000 ,<br>
</div>
<div>/<br>
</div>
<div>&IONS<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>ATOMIC_SPECIES<br>
</div>
<div> P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF<br>
</div>
<div> V 50.941500d0 V_pbe_v1.uspp.F.UPF<br>
</div>
<div><br>
</div>
<div>K_POINTS {automatic}<br>
</div>
<div> 5 5 1 0 0 0<br>
</div>
<div><br>
</div>
<div>BEGIN_POSITIONS<br>
</div>
<div>FIRST_IMAGE<br>
</div>
<div>ATOMIC_POSITIONS {crystal}<br>
</div>
<div>P 0.062364056 0.146835680 0.461004179<br>
</div>
<div>P 0.187979850 0.227571721 0.458486567<br>
</div>
<div>P 0.187359072 0.023967396 0.547448145<br>
</div>
<div>P 0.062390271 0.105486489 0.546314111<br>
</div>
<div>P 0.062391562 0.397230966 0.452233415<br>
</div>
<div>P 0.187453676 0.479039381 0.452606421<br>
</div>
<div>P 0.189364962 0.278117380 0.541172586<br>
</div>
<div>P 0.062407749 0.357692419 0.537875656<br>
</div>
<div>P 0.062401956 0.644403307 0.461059945<br>
</div>
<div>P 0.188082333 0.725080248 0.462700469<br>
</div>
<div>P 0.188395810 0.514757114 0.539192335<br>
</div>
<div>P 0.062460702 0.595965919 0.543895751<br>
</div>
<div>P 0.062381001 0.895525242 0.463867650<br>
</div>
<div>P 0.186790459 0.977279845 0.463560403<br>
</div>
<div>P 0.187798718 0.768448197 0.547468271<br>
</div>
<div>P 0.062423049 0.849704828 0.548098847<br>
</div>
<div>P 0.312659868 0.146168383 0.460453461<br>
</div>
<div>P 0.437781276 0.227744221 0.458426404<br>
</div>
<div>P 0.437455901 0.023776880 0.547310817<br>
</div>
<div>P 0.312549613 0.105320407 0.545904997<br>
</div>
<div>P 0.312139598 0.397030501 0.450854221<br>
</div>
<div>P 0.438074098 0.477737365 0.445066729<br>
</div>
<div>P 0.439912044 0.279485733 0.540862256<br>
</div>
<div>P 0.314542445 0.359645859 0.537231792<br>
</div>
<div>P 0.314544837 0.644905805 0.460878636<br>
</div>
<div>P 0.434594009 0.730077067 0.459781958<br>
</div>
<div>P 0.448827043 0.514927416 0.532500900<br>
</div>
<div>P 0.317525398 0.592780735 0.543968174<br>
</div>
<div>P 0.311728367 0.896097058 0.463720553<br>
</div>
<div>P 0.436893865 0.977260819 0.463347579<br>
</div>
<div>P 0.437860024 0.769032959 0.545891816<br>
</div>
<div>P 0.312518709 0.850247622 0.547849195<br>
</div>
<div>P 0.562393332 0.146370379 0.460376779<br>
</div>
<div>P 0.686969347 0.227774704 0.458451805<br>
</div>
<div>P 0.687291897 0.023755188 0.547362489<br>
</div>
<div>P 0.562382204 0.105350763 0.545849427<br>
</div>
<div>P 0.562473269 0.396448431 0.443507308<br>
</div>
<div>P 0.686748477 0.477847993 0.445052781<br>
</div>
<div>P 0.684946773 0.279498604 0.540893439<br>
</div>
<div>P 0.562452036 0.365431435 0.533574680<br>
</div>
<div>P 0.562388294 0.651473527 0.453514755<br>
</div>
<div>P 0.690184909 0.730079028 0.459780328<br>
</div>
<div>P 0.676015132 0.514980165 0.532495771<br>
</div>
<div>P 0.562386005 0.604919173 0.537701074<br>
</div>
<div>P 0.562374845 0.896356486 0.463525401<br>
</div>
<div>P 0.687848329 0.977264329 0.463389247<br>
</div>
<div>P 0.686894465 0.769048044 0.545881597<br>
</div>
<div>P 0.562366018 0.850830890 0.547709669<br>
</div>
<div>P 0.812039406 0.146172639 0.460500457<br>
</div>
<div>P 0.936731753 0.227556339 0.458506445<br>
</div>
<div>P 0.937413894 0.023975028 0.547450256<br>
</div>
<div>P 0.812195810 0.105311249 0.545951465<br>
</div>
<div>P 0.812689390 0.397151038 0.450847120<br>
</div>
<div>P 0.937418545 0.479112680 0.452648391<br>
</div>
<div>P 0.935397084 0.278168840 0.541173905<br>
</div>
<div>P 0.810251826 0.359711909 0.537223718<br>
</div>
<div>P 0.810287195 0.644943491 0.460914925<br>
</div>
<div>P 0.936753166 0.725104783 0.462754832<br>
</div>
<div>P 0.936455552 0.514807673 0.539237217<br>
</div>
<div>P 0.807300389 0.592829495 0.544001475<br>
</div>
<div>P 0.813022989 0.896104987 0.463696223<br>
</div>
<div>P 0.937973444 0.977284048 0.463557949<br>
</div>
<div>P 0.937000660 0.768483060 0.547514207<br>
</div>
<div>P 0.812240625 0.850260753 0.547823269<br>
</div>
<div>V 0.562457425 0.460038104 0.589861636<br>
</div>
<div>LAST_IMAGE<br>
</div>
<div>ATOMIC_POSITIONS {crystal}<br>
</div>
<div>P 0.062445615 0.146456673 0.451477017<br>
</div>
<div>P 0.187505780 0.228300342 0.450996126<br>
</div>
<div>P 0.189411819 0.029049537 0.541552681<br>
</div>
<div>P 0.062449177 0.108536309 0.537537957<br>
</div>
<div>P 0.062447760 0.395196377 0.458733376<br>
</div>
<div>P 0.188131570 0.475920562 0.460828460<br>
</div>
<div>P 0.188374349 0.265401889 0.537271427<br>
</div>
<div>P 0.062442541 0.346561452 0.541532408<br>
</div>
<div>P 0.062445852 0.646720019 0.463330906<br>
</div>
<div>P 0.186881361 0.728456886 0.463846544<br>
</div>
<div>P 0.187786345 0.518231310 0.545890007<br>
</div>
<div>P 0.062453053 0.599463807 0.547113520<br>
</div>
<div>P 0.062449884 0.896772437 0.462088203<br>
</div>
<div>P 0.188068030 0.977403357 0.459227449<br>
</div>
<div>P 0.187407760 0.773919686 0.548121428<br>
</div>
<div>P 0.062451045 0.855509144 0.547403030<br>
</div>
<div>P 0.312157931 0.146197729 0.450100263<br>
</div>
<div>P 0.437962144 0.226895792 0.443334809<br>
</div>
<div>P 0.439781032 0.030364618 0.541401226<br>
</div>
<div>P 0.314537903 0.110579019 0.536930990<br>
</div>
<div>P 0.314516246 0.395673292 0.458770827<br>
</div>
<div>P 0.434514870 0.480945643 0.457958047<br>
</div>
<div>P 0.448849945 0.265612968 0.530384087<br>
</div>
<div>P 0.317545829 0.343415876 0.541814557<br>
</div>
<div>P 0.311882120 0.647337595 0.463336957<br>
</div>
<div>P 0.437025970 0.728486497 0.463886605<br>
</div>
<div>P 0.437893522 0.518734801 0.544383856<br>
</div>
<div>P 0.312565523 0.599936087 0.546984686<br>
</div>
<div>P 0.312792214 0.896123190 0.461534507<br>
</div>
<div>P 0.437703418 0.977802230 0.459342638<br>
</div>
<div>P 0.437537090 0.773854879 0.548208275<br>
</div>
<div>P 0.312529860 0.855396994 0.547005515<br>
</div>
<div>P 0.562445549 0.145582412 0.442645546<br>
</div>
<div>P 0.686938850 0.226884972 0.443352934<br>
</div>
<div>P 0.685108766 0.030376879 0.541401741<br>
</div>
<div>P 0.562439931 0.116211878 0.533161816<br>
</div>
<div>P 0.562454842 0.402446010 0.451051275<br>
</div>
<div>P 0.690383198 0.480958602 0.457954855<br>
</div>
<div>P 0.676029527 0.265601905 0.530394460<br>
</div>
<div>P 0.562442494 0.355543724 0.535081296<br>
</div>
<div>P 0.562448326 0.647583315 0.463280787<br>
</div>
<div>P 0.687873726 0.728484011 0.463890075<br>
</div>
<div>P 0.687007439 0.518737405 0.544382783<br>
</div>
<div>P 0.562448794 0.600455024 0.546972980<br>
</div>
<div>P 0.562448881 0.896623478 0.461579252<br>
</div>
<div>P 0.687191466 0.977803753 0.459347311<br>
</div>
<div>P 0.687350603 0.773851566 0.548211631<br>
</div>
<div>P 0.562445632 0.855549232 0.547048125<br>
</div>
<div>P 0.812742443 0.146187679 0.450102692<br>
</div>
<div>P 0.937382360 0.228298381 0.450991288<br>
</div>
<div>P 0.935497478 0.029039399 0.541554721<br>
</div>
<div>P 0.810375354 0.110570352 0.536929886<br>
</div>
<div>P 0.810378355 0.395682293 0.458771630<br>
</div>
<div>P 0.936769992 0.475925052 0.460830172<br>
</div>
<div>P 0.936505251 0.265408800 0.537265660<br>
</div>
<div>P 0.807335019 0.343422437 0.541813266<br>
</div>
<div>P 0.813017687 0.647336128 0.463349568<br>
</div>
<div>P 0.938011871 0.728458147 0.463853218<br>
</div>
<div>P 0.937122704 0.518229776 0.545892176<br>
</div>
<div>P 0.812342101 0.599934329 0.546995984<br>
</div>
<div>P 0.812096929 0.896122158 0.461548112<br>
</div>
<div>P 0.936825737 0.977397364 0.459230552<br>
</div>
<div>P 0.937491966 0.773921441 0.548127880<br>
</div>
<div>P 0.812360758 0.855393535 0.547018412<br>
</div>
<div>V 0.562433776 0.211933054 0.588349784<br>
</div>
<div>END_POSITIONS<br>
</div>
<div>END_ENGINE_INPUT<br>
</div>
<div>END<br>
</div>
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