element(s): ['C', 'Fe'] AFLOW prototype label: AB4_mP10_11_e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9852', '0.4089933', '0.87735498', '102.649', '0.73977627', '0.13501917', '0.19064933', '0.12620311', '0.47972681', '0.8350018', '0.081032821', '0.67902396', '0.66972022', '0.5039733'] model name: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.86498083 0.25 0.73977627] [0.87379689 0.25 0.19064933] [0.1649982 0.25 0.47972681] [0.32097604 0.25 0.08103282] [0.4960267 0.25 0.66972022]] spacegroup = 11 cell = [[6.1285, 0, 0], [0, 2.8569, 0], [1.5296035650829, 0, 6.8156681237928]] ========================================= Step Time Energy fmax BFGS: 0 12:50:33 -37.511843 3.205088 BFGS: 1 12:50:33 -38.335267 3.330819 BFGS: 2 12:50:33 -39.027467 2.233357 BFGS: 3 12:50:33 -39.821167 10.185927 BFGS: 4 12:50:33 -40.318750 7.849756 BFGS: 5 12:50:33 -40.440455 5.219011 BFGS: 6 12:50:33 -41.042493 6.240678 BFGS: 7 12:50:33 -41.170741 7.866940 BFGS: 8 12:50:33 -41.397968 3.181312 BFGS: 9 12:50:34 -41.452073 1.308088 BFGS: 10 12:50:34 -41.577906 2.596214 BFGS: 11 12:50:34 -41.655808 2.574681 BFGS: 12 12:50:34 -41.685043 0.825466 BFGS: 13 12:50:34 -41.698728 0.798964 BFGS: 14 12:50:34 -41.732061 1.541968 BFGS: 15 12:50:34 -41.773358 1.942688 BFGS: 16 12:50:34 -41.817152 2.141285 BFGS: 17 12:50:34 -41.862552 2.292317 BFGS: 18 12:50:34 -41.900135 2.467410 BFGS: 19 12:50:34 -41.934841 2.504206 BFGS: 20 12:50:35 -41.973965 2.377279 BFGS: 21 12:50:35 -42.011714 1.267703 BFGS: 22 12:50:35 -42.023910 0.555280 BFGS: 23 12:50:35 -42.045921 0.815614 BFGS: 24 12:50:35 -42.073796 1.040159 BFGS: 25 12:50:35 -42.093645 0.549446 BFGS: 26 12:50:35 -42.113549 0.907938 BFGS: 27 12:50:35 -42.127649 0.969359 BFGS: 28 12:50:35 -42.133637 0.394869 BFGS: 29 12:50:35 -42.137589 0.287205 BFGS: 30 12:50:35 -42.143603 0.334209 BFGS: 31 12:50:35 -42.152745 0.514185 BFGS: 32 12:50:36 -42.157776 0.377058 BFGS: 33 12:50:36 -42.160006 0.261657 BFGS: 34 12:50:36 -42.161360 0.225729 BFGS: 35 12:50:36 -42.163141 0.202806 BFGS: 36 12:50:36 -42.164826 0.201306 BFGS: 37 12:50:36 -42.165763 0.146957 BFGS: 38 12:50:36 -42.166232 0.154026 BFGS: 39 12:50:36 -42.166685 0.163476 BFGS: 40 12:50:36 -42.167426 0.174069 BFGS: 41 12:50:37 -42.168406 0.178472 BFGS: 42 12:50:37 -42.169171 0.171942 BFGS: 43 12:50:37 -42.169492 0.162520 BFGS: 44 12:50:37 -42.169649 0.156560 BFGS: 45 12:50:37 -42.169843 0.150530 BFGS: 46 12:50:37 -42.170048 0.146106 BFGS: 47 12:50:37 -42.170183 0.145261 BFGS: 48 12:50:37 -42.170240 0.146378 BFGS: 49 12:50:38 -42.170269 0.147250 BFGS: 50 12:50:38 -42.170297 0.147533 BFGS: 51 12:50:38 -42.170342 0.146797 BFGS: 52 12:50:38 -42.170447 0.143553 BFGS: 53 12:50:38 -42.170634 0.163335 BFGS: 54 12:50:38 -42.170854 0.150246 BFGS: 55 12:50:38 -42.170974 0.117763 BFGS: 56 12:50:38 -42.171003 0.116351 BFGS: 57 12:50:38 -42.171013 0.116494 BFGS: 58 12:50:39 -42.171028 0.116684 BFGS: 59 12:50:39 -42.171060 0.116322 BFGS: 60 12:50:39 -42.171142 0.114083 BFGS: 61 12:50:39 -42.171323 0.107125 BFGS: 62 12:50:39 -42.171663 0.092489 BFGS: 63 12:50:39 -42.172081 0.076976 BFGS: 64 12:50:39 -42.172338 0.060771 BFGS: 65 12:50:39 -42.172399 0.053931 BFGS: 66 12:50:39 -42.172412 0.052176 BFGS: 67 12:50:39 -42.172417 0.053526 BFGS: 68 12:50:39 -42.172419 0.053847 BFGS: 69 12:50:39 -42.172423 0.054536 BFGS: 70 12:50:40 -42.172428 0.054800 BFGS: 71 12:50:40 -42.172444 0.055743 BFGS: 72 12:50:40 -42.172478 0.057784 BFGS: 73 12:50:40 -42.172560 0.057294 BFGS: 74 12:50:40 -42.172711 0.054296 BFGS: 75 12:50:40 -42.172901 0.042466 BFGS: 76 12:50:40 -42.173013 0.019484 BFGS: 77 12:50:40 -42.173039 0.004032 BFGS: 78 12:50:40 -42.173041 0.000405 BFGS: 79 12:50:40 -42.173041 0.000053 BFGS: 80 12:50:40 -42.173041 0.000015 BFGS: 81 12:50:41 -42.173041 0.000006 BFGS: 82 12:50:41 -42.173041 0.000000 BFGS: 83 12:50:41 -42.173041 0.000000 BFGS: 84 12:50:41 -42.173041 0.000000 BFGS: 85 12:50:41 -42.173041 0.000000 BFGS: 86 12:50:41 -42.173041 0.000000 Minimization converged after 86 steps. Maximum force component: 3.812242177318735e-09 eV/Angstrom Maximum stress component: 7.295696203689144e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.81339636 0.25 0.73956652] [0.18660364 0.75 0.26043348] [0.90110962 0.25 0.17921818] [0.09889038 0.75 0.82078182] [0.17484586 0.25 0.46697464] [0.82515414 0.75 0.53302536] [0.32863969 0.25 0.06318246] [0.67136031 0.75 0.93681754] [0.45371573 0.25 0.67199722] [0.54628427 0.75 0.32800278]] cellpar = Cell([[6.268036079344607, 1.428049471104838e-17, 0.24140168529203987], [8.19538291590257e-18, 2.7490687246131866, -3.534064366137361e-18], [1.7030494636884919, -3.966984970959023e-18, 6.3757298846866695]]) forces = [[-6.36397358e-10 3.32976937e-27 -3.81224218e-09] [ 6.36397358e-10 -3.32976937e-27 3.81224218e-09] [-1.22364278e-09 -2.23245868e-27 -4.93724211e-10] [ 1.22364278e-09 2.23245868e-27 4.93724211e-10] [-8.46340644e-10 1.57904517e-27 -2.83898358e-09] [ 8.46340644e-10 -1.56169611e-27 2.83898358e-09] [ 5.86981965e-10 3.64815689e-27 -1.83563081e-09] [-5.86981965e-10 -3.64815689e-27 1.83563081e-09] [ 3.93190241e-10 5.15079913e-28 3.21192585e-10] [-3.93190241e-10 -5.15079913e-28 -3.21192585e-10]] stress = [-2.19551403e-12 -1.38133666e-11 3.17425821e-11 2.83482661e-27 7.29569620e-11 -3.77097037e-29] energy per atom = -4.2173041182298885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0