<div dir="ltr"><div><div>0) Please do not reply to a message to start a different discussion. Please read this: <a href="http://www.quantum-espresso.org/forum/#1.0">http://www.quantum-espresso.org/forum/#1.0</a><br></div>1) Remove ESM, check whether you still have problems<br><br></div>Paolo<br><div><div><div><div><div><br></div></div></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jul 16, 2015 at 5:19 PM, Nkosinathi Malaza <span dir="ltr"><<a href="mailto:nuttymalaza@gmail.com" target="_blank">nuttymalaza@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div>Hi,<br><br></div>I also have a problem to relax a system of Al and H20, the system does not finish it crashes. I have attached the output file. Please advise me further<br><br></div>Kind regards<br></div>N. Malaza<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Thu, Jul 16, 2015 at 3:32 PM, Junning Li <span dir="ltr"><<a href="mailto:johnnyli4@outlook.com" target="_blank">johnnyli4@outlook.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
<div><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  <a href="tel:0.746368013" value="+27746368013" target="_blank">0.746368013</a>  8.979629393<br>Ni     -0.002291088 -1.442656781  8.995866513<br>Ni     -1.259856605  <a href="tel:0.736080799" value="+27736080799" target="_blank">0.736080799</a>  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  <a href="tel:0.743714992" value="+27743714992" target="_blank">0.743714992</a>  8.996188401<br>Ni      5.083382614 -1.433503622  8.989914170<br>Ni      3.801977887  <a href="tel:0.747812786" value="+27747812786" target="_blank">0.747812786</a>  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  <a href="tel:0.729343045" value="+27729343045" target="_blank">0.729343045</a>  8.973487915<br>Ni      0.042668222 -1.452697892  9.059161275<br>Ni     -1.232650972  <a href="tel:0.706248526" value="+27706248526" target="_blank">0.706248526</a>  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  <a href="tel:0.711714841" value="+27711714841" target="_blank">0.711714841</a>  8.985700898<br>Ni      5.107814169 -1.449465084  8.986433005<br>Ni      3.818146748  <a href="tel:0.729274423" value="+27729274423" target="_blank">0.729274423</a>  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></div>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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