0) Please do not reply to a message to start a different discussion. Please read this: http://www.quantum-espresso.org/forum/#1.0 1) Remove ESM, check whether you still have problems
Paolo On Thu, Jul 16, 2015 at 5:19 PM, Nkosinathi Malaza <[email protected]> wrote: > Hi, > > 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 > > Kind regards > N. Malaza > > On Thu, Jul 16, 2015 at 3:32 PM, Junning Li <[email protected]> wrote: > >> Dear All, >> 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. >> >> The tail of the output file is follow: >> >> --------------------------------------------------------------------------------- >> >> >> cpu = 0 tcpu = 5281.3 self-consistency for image 2 >> >> WARNING : scf convergence NOT achieved on image 2 >> >> cleaning-up extrapolation files >> >> >> NEB : 1h31m CPU 1h40m WALL >> >> >> This run was terminated on: 9:35: 9 9Jul2015 >> >> >> =------------------------------------------------------------------------------= >> JOB DONE. >> >> =------------------------------------------------------------------------------ >> >> My input file content is following: >> >> -------------------------------------------------------------------------------- >> BEGIN >> BEGIN_PATH_INPUT >> &PATH >> restart_mode = 'from_scratch' >> string_method = 'neb', >> nstep_path = 100, >> ds = 2.D0, >> opt_scheme = "broyden", >> num_of_images = 5, >> k_max = 0.3D0, >> k_min = 0.2D0, >> CI_scheme = "no-CI", >> path_thr = 0.1D0, >> / >> END_PATH_INPUT >> BEGIN_ENGINE_INPUT >> &CONTROL >> prefix = c2c2_c2c1+h >> outdir = "./bin", >> pseudo_dir = "/public/pseudos_qe", >> max_seconds=172500 >> / >> &SYSTEM >> ibrav = 0, >> nat = 54, >> ntyp = 4, >> ecutwfc = 34 , >> ecutrho = 340 , >> occupations='smearing', smearing='mp', degauss=0.012 >> input_dft = 'rvv10' >> / >> &ELECTRONS >> mixing_mode = 'local-TF' >> conv_thr = 1.0e-8 >> mixing_beta = 0.7 >> / >> ATOMIC_SPECIES >> Al 26.9815385 Al.pbe-n-van.UPF >> Ni 58.6934 Ni.pbe-nd-rrkjus.UPF >> H 1.00794 H.pbe-rrkjus.UPF >> C 12.01115 C.pbe-rrkjus.UPF >> BEGIN_POSITIONS >> FIRST_IMAGE >> ATOMIC_POSITIONS (angstrom) >> Ni 6.321923530 3.649964250 4.935268420 0 0 0 >> Ni 5.057538830 1.459985700 4.935268420 0 0 0 >> Ni 3.793154120 3.649964250 4.935268420 0 0 0 >> Ni 8.850692943 8.029921354 4.935268420 0 0 0 >> Ni 7.586308243 5.839942804 4.935268420 0 0 0 >> Ni 6.321923533 8.029921354 4.935268420 0 0 0 >> Ni 11.379462356 3.649964250 4.935268420 0 0 0 >> Ni 10.115077656 1.459985700 4.935268420 0 0 0 >> Ni 8.850692946 3.649964250 4.935268420 0 0 0 >> Ni 13.908231769 8.029921354 4.935268420 0 0 0 >> Ni 12.643847069 5.839942804 4.935268420 0 0 0 >> Ni 11.379462359 8.029921354 4.935268420 0 0 0 >> Al 2.528769410 1.459985700 4.935268420 0 0 0 >> Al 5.057538823 5.839942804 4.935268420 0 0 0 >> Al 7.586308236 1.459985700 4.935268420 0 0 0 >> Al 10.115077649 5.839942804 4.935268420 0 0 0 >> Ni 1.276650472 0.746368013 8.979629393 >> Ni -0.002291088 -1.442656781 8.995866513 >> Ni -1.259856605 0.736080799 8.998058871 >> Ni 3.800810766 2.200134027 6.955597149 >> Ni 2.534692369 0.002785525 6.953019276 >> Ni 1.262476016 2.201313447 6.954326877 >> Ni 3.803040035 5.130781830 8.994425962 >> Ni 2.538537151 2.932664491 8.978717542 >> Ni 1.289845023 5.133477916 8.989765743 >> Ni 6.324449755 6.568505941 6.982750055 >> Ni 5.069162565 4.391717813 6.986081303 >> Ni 3.789359903 6.580437255 6.972983638 >> Ni 6.338110139 0.743714992 8.996188401 >> Ni 5.083382614 -1.433503622 8.989914170 >> Ni 3.801977887 0.747812786 8.979837699 >> Ni 8.845233170 2.201885794 6.984006850 >> Ni 7.589046261 0.000090173 6.974341609 >> Ni 6.333330120 2.201281155 6.986505066 >> Ni 8.895551399 5.148342272 9.190547319 >> Ni 7.605817863 2.946065757 9.068710708 >> Ni 6.343129087 5.128926385 9.068635484 >> Ni 11.379677820 6.575782661 6.971323507 >> Ni 10.090059085 4.391481888 6.998090700 >> Ni 8.845127236 6.551379943 6.995711235 >> Al 0.002320760 0.007045198 6.964486579 >> Al 5.046632203 2.922942946 9.009133107 >> Al 2.529105218 4.388348103 6.960234433 >> Al 7.590243426 7.348434345 8.996514660 >> Al 5.061457932 0.004475084 6.960318692 >> Al 10.149414659 2.913932758 9.003530078 >> Al 7.588149137 4.387211040 7.010532167 >> Al 12.654789109 7.315230658 9.060272159 >> C 8.735489639 5.099531693 11.226741059 >> C 7.558051610 4.401411922 10.828538185 >> H 9.576186850 4.535967955 11.629599855 >> H 7.522429705 3.315126659 11.061522538 >> H 8.650115069 6.117361652 11.605965160 >> H 6.585410438 4.903223939 11.037275912 >> LAST_IMAGE >> ATOMIC_POSITIONS (angstrom) >> Ni 6.321923530 3.649964250 4.935268420 0 0 0 >> Ni 5.057538830 1.459985700 4.935268420 0 0 0 >> Ni 3.793154120 3.649964250 4.935268420 0 0 0 >> Ni 8.850692943 8.029921354 4.935268420 0 0 0 >> Ni 7.586308243 5.839942804 4.935268420 0 0 0 >> Ni 6.321923533 8.029921354 4.935268420 0 0 0 >> Ni 11.379462356 3.649964250 4.935268420 0 0 0 >> Ni 10.115077656 1.459985700 4.935268420 0 0 0 >> Ni 8.850692946 3.649964250 4.935268420 0 0 0 >> Ni 13.908231769 8.029921354 4.935268420 0 0 0 >> Ni 12.643847069 5.839942804 4.935268420 0 0 0 >> Ni 11.379462359 8.029921354 4.935268420 0 0 0 >> Al 2.528769410 1.459985700 4.935268420 0 0 0 >> Al 5.057538823 5.839942804 4.935268420 0 0 0 >> Al 7.586308236 1.459985700 4.935268420 0 0 0 >> Al 10.115077649 5.839942804 4.935268420 0 0 0 >> Ni 1.299613009 0.729343045 8.973487915 >> Ni 0.042668222 -1.452697892 9.059161275 >> Ni -1.232650972 0.706248526 8.978690508 >> Ni 3.812974437 2.192486692 6.953612905 >> Ni 2.542724553 -0.010559521 6.950733527 >> Ni 1.275507917 2.189712931 6.951636103 >> Ni 3.820900456 5.099898326 9.058473844 >> Ni 2.557198249 2.917250364 8.972465164 >> Ni 1.316645879 5.124564186 8.982242065 >> Ni 6.333569310 6.553362185 6.985340606 >> Ni 5.078145565 4.385350833 6.983065534 >> Ni 3.811917842 6.570835194 6.984263869 >> Ni 6.354414187 0.711714841 8.985700898 >> Ni 5.107814169 -1.449465084 8.986433005 >> Ni 3.818146748 0.729274423 8.974413246 >> Ni 8.858789513 2.195831982 6.980052694 >> Ni 7.604036801 -0.006441142 6.965245164 >> Ni 6.350206415 2.203465853 6.993611172 >> Ni 8.939204281 5.117902129 9.156754383 >> Ni 7.630863065 2.894283540 9.070598880 >> Ni 6.362667263 5.077489353 9.152021645 >> Ni 11.400107012 6.573322376 6.965931016 >> Ni 10.115723983 4.381974040 6.988613199 >> Ni 8.863393932 6.545055799 6.995022670 >> Al 0.014861479 -0.007284328 6.964627335 >> Al 5.055933008 2.894730127 9.017744116 >> Al 2.547972470 4.385872199 6.964403329 >> Al 7.622477374 7.324693248 8.994399271 >> Al 5.074783390 -0.001377500 6.957157418 >> Al 10.172489367 2.902321932 9.000433335 >> Al 7.605654322 4.385264463 7.008060741 >> Al 12.679159749 7.298749906 9.065850421 >> C 8.460275075 5.118978297 11.273983617 >> C 7.582419702 4.370181702 10.481717082 >> H 9.172673172 4.618371293 11.933150506 >> H 7.537463847 3.264364222 10.813841070 >> H 8.266622009 6.160322624 11.522100564 >> H 5.084198241 5.850468857 9.929703951 >> END_POSITIONS >> K_POINTS {automatic} >> 3 3 1 0 0 0 >> CELL_PARAMETERS angstrom >> 10.115077652 0.000000000 0.000000000 >> 5.057538826 8.759914208 0.000000000 >> 0.000000000 0.000000000 25.000000000 >> END_ENGINE_INPUT >> END >> ------------------------------------------------------------------------- >> >> I will be grateful if someone help me to go through the problem. >> >> Best regard, >> >> Johnny Li >> Department of Physics, >> Wuhan University, >> Hubei, >> China >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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