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 09:22:32 -37.511843 3.2051 BFGS: 1 09:22:32 -38.335267 3.3308 BFGS: 2 09:22:32 -39.027467 2.2334 BFGS: 3 09:22:32 -39.821167 10.1859 BFGS: 4 09:22:32 -40.318750 7.8498 BFGS: 5 09:22:32 -40.440455 5.2190 BFGS: 6 09:22:32 -41.042493 6.2407 BFGS: 7 09:22:32 -41.170741 7.8669 BFGS: 8 09:22:32 -41.397968 3.1813 BFGS: 9 09:22:32 -41.452073 1.3081 BFGS: 10 09:22:32 -41.577906 2.5962 BFGS: 11 09:22:32 -41.655808 2.5747 BFGS: 12 09:22:32 -41.685043 0.8255 BFGS: 13 09:22:32 -41.698728 0.7990 BFGS: 14 09:22:32 -41.732061 1.5420 BFGS: 15 09:22:32 -41.773358 1.9427 BFGS: 16 09:22:32 -41.817152 2.1413 BFGS: 17 09:22:32 -41.862552 2.2923 BFGS: 18 09:22:32 -41.900135 2.4674 BFGS: 19 09:22:32 -41.934841 2.5042 BFGS: 20 09:22:32 -41.973965 2.3773 BFGS: 21 09:22:32 -42.011714 1.2677 BFGS: 22 09:22:32 -42.023910 0.5553 BFGS: 23 09:22:32 -42.045921 0.8156 BFGS: 24 09:22:32 -42.073796 1.0402 BFGS: 25 09:22:32 -42.093645 0.5494 BFGS: 26 09:22:32 -42.113549 0.9079 BFGS: 27 09:22:32 -42.127649 0.9694 BFGS: 28 09:22:32 -42.133637 0.3949 BFGS: 29 09:22:32 -42.137589 0.2872 BFGS: 30 09:22:32 -42.143603 0.3342 BFGS: 31 09:22:32 -42.152745 0.5142 BFGS: 32 09:22:32 -42.157776 0.3771 BFGS: 33 09:22:32 -42.160006 0.2617 BFGS: 34 09:22:32 -42.161360 0.2257 BFGS: 35 09:22:32 -42.163141 0.2028 BFGS: 36 09:22:32 -42.164826 0.2013 BFGS: 37 09:22:32 -42.165763 0.1470 BFGS: 38 09:22:32 -42.166232 0.1540 BFGS: 39 09:22:32 -42.166685 0.1635 BFGS: 40 09:22:32 -42.167426 0.1741 BFGS: 41 09:22:32 -42.168406 0.1785 BFGS: 42 09:22:32 -42.169171 0.1719 BFGS: 43 09:22:32 -42.169492 0.1625 BFGS: 44 09:22:32 -42.169649 0.1566 BFGS: 45 09:22:32 -42.169843 0.1505 BFGS: 46 09:22:32 -42.170048 0.1461 BFGS: 47 09:22:32 -42.170183 0.1453 BFGS: 48 09:22:32 -42.170240 0.1464 BFGS: 49 09:22:32 -42.170269 0.1473 BFGS: 50 09:22:32 -42.170297 0.1475 BFGS: 51 09:22:32 -42.170342 0.1468 BFGS: 52 09:22:32 -42.170447 0.1436 BFGS: 53 09:22:32 -42.170634 0.1633 BFGS: 54 09:22:32 -42.170854 0.1502 BFGS: 55 09:22:32 -42.170974 0.1178 BFGS: 56 09:22:32 -42.171003 0.1164 BFGS: 57 09:22:32 -42.171013 0.1165 BFGS: 58 09:22:32 -42.171028 0.1167 BFGS: 59 09:22:32 -42.171060 0.1163 BFGS: 60 09:22:32 -42.171142 0.1141 BFGS: 61 09:22:32 -42.171323 0.1071 BFGS: 62 09:22:32 -42.171663 0.0925 BFGS: 63 09:22:32 -42.172081 0.0770 BFGS: 64 09:22:32 -42.172338 0.0608 BFGS: 65 09:22:32 -42.172399 0.0539 BFGS: 66 09:22:32 -42.172412 0.0522 BFGS: 67 09:22:32 -42.172417 0.0535 BFGS: 68 09:22:32 -42.172419 0.0538 BFGS: 69 09:22:32 -42.172423 0.0545 BFGS: 70 09:22:32 -42.172428 0.0548 BFGS: 71 09:22:32 -42.172444 0.0557 BFGS: 72 09:22:32 -42.172478 0.0578 BFGS: 73 09:22:32 -42.172560 0.0573 BFGS: 74 09:22:32 -42.172711 0.0543 BFGS: 75 09:22:33 -42.172901 0.0425 BFGS: 76 09:22:33 -42.173013 0.0195 BFGS: 77 09:22:33 -42.173039 0.0040 BFGS: 78 09:22:33 -42.173041 0.0004 BFGS: 79 09:22:33 -42.173041 0.0001 BFGS: 80 09:22:33 -42.173041 0.0000 BFGS: 81 09:22:33 -42.173041 0.0000 BFGS: 82 09:22:33 -42.173041 0.0000 BFGS: 83 09:22:33 -42.173041 0.0000 BFGS: 84 09:22:33 -42.173041 0.0000 BFGS: 85 09:22:33 -42.173041 0.0000 BFGS: 86 09:22:33 -42.173041 0.0000 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