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<body class='hmmessage'><div dir='ltr'>Dear All,<br> I met a problem of convergence in NEB calculation. The calculation ended in a quite beginning time saying one of the images didn't converged. The input and output files are attached.<br><br> The tail of the output file is follow:<br>---------------------------------------------------------------------------------<br><br><br> cpu = 0 tcpu = 5281.3 self-consistency for image 2<br><br> WARNING : scf convergence NOT achieved on image 2<br><br> cleaning-up extrapolation files<br><br> <br> NEB : 1h31m CPU 1h40m WALL<br><br> <br> This run was terminated on: 9:35: 9 9Jul2015 <br><br>=------------------------------------------------------------------------------=<br> JOB DONE.<br>=------------------------------------------------------------------------------<br><br>My input file content is following:<br>--------------------------------------------------------------------------------<br>BEGIN<br>BEGIN_PATH_INPUT<br>&PATH<br> restart_mode = 'from_scratch'<br> string_method = 'neb',<br> nstep_path = 100,<br> ds = 2.D0,<br> opt_scheme = "broyden",<br> num_of_images = 5,<br> k_max = 0.3D0,<br> k_min = 0.2D0,<br> CI_scheme = "no-CI",<br> path_thr = 0.1D0,<br>/<br>END_PATH_INPUT<br>BEGIN_ENGINE_INPUT<br>&CONTROL<br> prefix = c2c2_c2c1+h<br> outdir = "./bin",<br> pseudo_dir = "/public/pseudos_qe",<br> max_seconds=172500<br>/<br>&SYSTEM<br> ibrav = 0,<br> nat = 54,<br> ntyp = 4,<br> ecutwfc = 34 ,<br> ecutrho = 340 ,<br> occupations='smearing', smearing='mp', degauss=0.012<br> input_dft = 'rvv10'<br>/<br>&ELECTRONS<br> mixing_mode = 'local-TF'<br> conv_thr = 1.0e-8<br> mixing_beta = 0.7<br>/<br>ATOMIC_SPECIES<br>Al 26.9815385 Al.pbe-n-van.UPF<br>Ni 58.6934 Ni.pbe-nd-rrkjus.UPF<br>H 1.00794 H.pbe-rrkjus.UPF<br>C 12.01115 C.pbe-rrkjus.UPF<br>BEGIN_POSITIONS<br>FIRST_IMAGE<br>ATOMIC_POSITIONS (angstrom)<br>Ni 6.321923530 3.649964250 4.935268420 0 0 0<br>Ni 5.057538830 1.459985700 4.935268420 0 0 0<br>Ni 3.793154120 3.649964250 4.935268420 0 0 0<br>Ni 8.850692943 8.029921354 4.935268420 0 0 0<br>Ni 7.586308243 5.839942804 4.935268420 0 0 0<br>Ni 6.321923533 8.029921354 4.935268420 0 0 0<br>Ni 11.379462356 3.649964250 4.935268420 0 0 0<br>Ni 10.115077656 1.459985700 4.935268420 0 0 0<br>Ni 8.850692946 3.649964250 4.935268420 0 0 0<br>Ni 13.908231769 8.029921354 4.935268420 0 0 0<br>Ni 12.643847069 5.839942804 4.935268420 0 0 0<br>Ni 11.379462359 8.029921354 4.935268420 0 0 0<br>Al 2.528769410 1.459985700 4.935268420 0 0 0<br>Al 5.057538823 5.839942804 4.935268420 0 0 0<br>Al 7.586308236 1.459985700 4.935268420 0 0 0<br>Al 10.115077649 5.839942804 4.935268420 0 0 0<br>Ni 1.276650472 0.746368013 8.979629393<br>Ni -0.002291088 -1.442656781 8.995866513<br>Ni -1.259856605 0.736080799 8.998058871<br>Ni 3.800810766 2.200134027 6.955597149<br>Ni 2.534692369 0.002785525 6.953019276<br>Ni 1.262476016 2.201313447 6.954326877<br>Ni 3.803040035 5.130781830 8.994425962<br>Ni 2.538537151 2.932664491 8.978717542<br>Ni 1.289845023 5.133477916 8.989765743<br>Ni 6.324449755 6.568505941 6.982750055<br>Ni 5.069162565 4.391717813 6.986081303<br>Ni 3.789359903 6.580437255 6.972983638<br>Ni 6.338110139 0.743714992 8.996188401<br>Ni 5.083382614 -1.433503622 8.989914170<br>Ni 3.801977887 0.747812786 8.979837699<br>Ni 8.845233170 2.201885794 6.984006850<br>Ni 7.589046261 0.000090173 6.974341609<br>Ni 6.333330120 2.201281155 6.986505066<br>Ni 8.895551399 5.148342272 9.190547319<br>Ni 7.605817863 2.946065757 9.068710708<br>Ni 6.343129087 5.128926385 9.068635484<br>Ni 11.379677820 6.575782661 6.971323507<br>Ni 10.090059085 4.391481888 6.998090700<br>Ni 8.845127236 6.551379943 6.995711235<br>Al 0.002320760 0.007045198 6.964486579<br>Al 5.046632203 2.922942946 9.009133107<br>Al 2.529105218 4.388348103 6.960234433<br>Al 7.590243426 7.348434345 8.996514660<br>Al 5.061457932 0.004475084 6.960318692<br>Al 10.149414659 2.913932758 9.003530078<br>Al 7.588149137 4.387211040 7.010532167<br>Al 12.654789109 7.315230658 9.060272159<br>C 8.735489639 5.099531693 11.226741059<br>C 7.558051610 4.401411922 10.828538185<br>H 9.576186850 4.535967955 11.629599855<br>H 7.522429705 3.315126659 11.061522538<br>H 8.650115069 6.117361652 11.605965160<br>H 6.585410438 4.903223939 11.037275912<br>LAST_IMAGE<br>ATOMIC_POSITIONS (angstrom)<br>Ni 6.321923530 3.649964250 4.935268420 0 0 0<br>Ni 5.057538830 1.459985700 4.935268420 0 0 0<br>Ni 3.793154120 3.649964250 4.935268420 0 0 0<br>Ni 8.850692943 8.029921354 4.935268420 0 0 0<br>Ni 7.586308243 5.839942804 4.935268420 0 0 0<br>Ni 6.321923533 8.029921354 4.935268420 0 0 0<br>Ni 11.379462356 3.649964250 4.935268420 0 0 0<br>Ni 10.115077656 1.459985700 4.935268420 0 0 0<br>Ni 8.850692946 3.649964250 4.935268420 0 0 0<br>Ni 13.908231769 8.029921354 4.935268420 0 0 0<br>Ni 12.643847069 5.839942804 4.935268420 0 0 0<br>Ni 11.379462359 8.029921354 4.935268420 0 0 0<br>Al 2.528769410 1.459985700 4.935268420 0 0 0<br>Al 5.057538823 5.839942804 4.935268420 0 0 0<br>Al 7.586308236 1.459985700 4.935268420 0 0 0<br>Al 10.115077649 5.839942804 4.935268420 0 0 0<br>Ni 1.299613009 0.729343045 8.973487915<br>Ni 0.042668222 -1.452697892 9.059161275<br>Ni -1.232650972 0.706248526 8.978690508<br>Ni 3.812974437 2.192486692 6.953612905<br>Ni 2.542724553 -0.010559521 6.950733527<br>Ni 1.275507917 2.189712931 6.951636103<br>Ni 3.820900456 5.099898326 9.058473844<br>Ni 2.557198249 2.917250364 8.972465164<br>Ni 1.316645879 5.124564186 8.982242065<br>Ni 6.333569310 6.553362185 6.985340606<br>Ni 5.078145565 4.385350833 6.983065534<br>Ni 3.811917842 6.570835194 6.984263869<br>Ni 6.354414187 0.711714841 8.985700898<br>Ni 5.107814169 -1.449465084 8.986433005<br>Ni 3.818146748 0.729274423 8.974413246<br>Ni 8.858789513 2.195831982 6.980052694<br>Ni 7.604036801 -0.006441142 6.965245164<br>Ni 6.350206415 2.203465853 6.993611172<br>Ni 8.939204281 5.117902129 9.156754383<br>Ni 7.630863065 2.894283540 9.070598880<br>Ni 6.362667263 5.077489353 9.152021645<br>Ni 11.400107012 6.573322376 6.965931016<br>Ni 10.115723983 4.381974040 6.988613199<br>Ni 8.863393932 6.545055799 6.995022670<br>Al 0.014861479 -0.007284328 6.964627335<br>Al 5.055933008 2.894730127 9.017744116<br>Al 2.547972470 4.385872199 6.964403329<br>Al 7.622477374 7.324693248 8.994399271<br>Al 5.074783390 -0.001377500 6.957157418<br>Al 10.172489367 2.902321932 9.000433335<br>Al 7.605654322 4.385264463 7.008060741<br>Al 12.679159749 7.298749906 9.065850421<br>C 8.460275075 5.118978297 11.273983617<br>C 7.582419702 4.370181702 10.481717082<br>H 9.172673172 4.618371293 11.933150506<br>H 7.537463847 3.264364222 10.813841070<br>H 8.266622009 6.160322624 11.522100564<br>H 5.084198241 5.850468857 9.929703951<br>END_POSITIONS<br>K_POINTS {automatic}<br>3 3 1 0 0 0<br>CELL_PARAMETERS angstrom<br> 10.115077652 0.000000000 0.000000000<br> 5.057538826 8.759914208 0.000000000<br> 0.000000000 0.000000000 25.000000000<br>END_ENGINE_INPUT<br>END<br>-------------------------------------------------------------------------<br><br>I will be grateful if someone help me to go through the problem.<br><br>Best regard,<br><br>Johnny Li<br>Department of Physics, <br>Wuhan University, <br>Hubei, <br>China<br> </div></body>
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