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 16:02:29 -37.511843 3.205088 BFGS: 1 16:02:29 -38.335267 3.330819 BFGS: 2 16:02:29 -39.027467 2.233357 BFGS: 3 16:02:29 -39.821167 10.185927 BFGS: 4 16:02:29 -40.318750 7.849756 BFGS: 5 16:02:29 -40.440455 5.219011 BFGS: 6 16:02:29 -41.042493 6.240678 BFGS: 7 16:02:29 -41.170741 7.866940 BFGS: 8 16:02:29 -41.397968 3.181312 BFGS: 9 16:02:29 -41.452073 1.308088 BFGS: 10 16:02:29 -41.577906 2.596214 BFGS: 11 16:02:29 -41.655808 2.574681 BFGS: 12 16:02:29 -41.685043 0.825466 BFGS: 13 16:02:29 -41.698728 0.798964 BFGS: 14 16:02:29 -41.732061 1.541968 BFGS: 15 16:02:29 -41.773358 1.942688 BFGS: 16 16:02:29 -41.817152 2.141285 BFGS: 17 16:02:29 -41.862552 2.292317 BFGS: 18 16:02:29 -41.900135 2.467410 BFGS: 19 16:02:29 -41.934841 2.504206 BFGS: 20 16:02:29 -41.973965 2.377279 BFGS: 21 16:02:29 -42.011714 1.267703 BFGS: 22 16:02:29 -42.023910 0.555280 BFGS: 23 16:02:29 -42.045921 0.815614 BFGS: 24 16:02:30 -42.073796 1.040159 BFGS: 25 16:02:30 -42.093645 0.549446 BFGS: 26 16:02:30 -42.113549 0.907938 BFGS: 27 16:02:30 -42.127649 0.969359 BFGS: 28 16:02:30 -42.133637 0.394869 BFGS: 29 16:02:30 -42.137589 0.287205 BFGS: 30 16:02:30 -42.143603 0.334209 BFGS: 31 16:02:30 -42.152745 0.514185 BFGS: 32 16:02:30 -42.157776 0.377058 BFGS: 33 16:02:30 -42.160006 0.261657 BFGS: 34 16:02:30 -42.161360 0.225729 BFGS: 35 16:02:30 -42.163141 0.202806 BFGS: 36 16:02:30 -42.164826 0.201306 BFGS: 37 16:02:30 -42.165763 0.146957 BFGS: 38 16:02:30 -42.166232 0.154026 BFGS: 39 16:02:30 -42.166685 0.163476 BFGS: 40 16:02:30 -42.167426 0.174069 BFGS: 41 16:02:30 -42.168406 0.178472 BFGS: 42 16:02:30 -42.169171 0.171942 BFGS: 43 16:02:30 -42.169492 0.162520 BFGS: 44 16:02:30 -42.169649 0.156560 BFGS: 45 16:02:30 -42.169843 0.150530 BFGS: 46 16:02:30 -42.170048 0.146106 BFGS: 47 16:02:30 -42.170183 0.145261 BFGS: 48 16:02:30 -42.170240 0.146378 BFGS: 49 16:02:30 -42.170269 0.147250 BFGS: 50 16:02:30 -42.170297 0.147533 BFGS: 51 16:02:30 -42.170342 0.146797 BFGS: 52 16:02:30 -42.170447 0.143553 BFGS: 53 16:02:30 -42.170634 0.163335 BFGS: 54 16:02:30 -42.170854 0.150246 BFGS: 55 16:02:30 -42.170974 0.117763 BFGS: 56 16:02:30 -42.171003 0.116351 BFGS: 57 16:02:30 -42.171013 0.116494 BFGS: 58 16:02:30 -42.171028 0.116684 BFGS: 59 16:02:30 -42.171060 0.116322 BFGS: 60 16:02:30 -42.171142 0.114083 BFGS: 61 16:02:30 -42.171323 0.107125 BFGS: 62 16:02:30 -42.171663 0.092489 BFGS: 63 16:02:30 -42.172081 0.076976 BFGS: 64 16:02:30 -42.172338 0.060771 BFGS: 65 16:02:30 -42.172399 0.053931 BFGS: 66 16:02:30 -42.172412 0.052176 BFGS: 67 16:02:30 -42.172417 0.053526 BFGS: 68 16:02:30 -42.172419 0.053847 BFGS: 69 16:02:30 -42.172423 0.054536 BFGS: 70 16:02:30 -42.172428 0.054800 BFGS: 71 16:02:30 -42.172444 0.055743 BFGS: 72 16:02:30 -42.172478 0.057784 BFGS: 73 16:02:30 -42.172560 0.057294 BFGS: 74 16:02:30 -42.172711 0.054296 BFGS: 75 16:02:30 -42.172901 0.042466 BFGS: 76 16:02:30 -42.173013 0.019484 BFGS: 77 16:02:30 -42.173039 0.004032 BFGS: 78 16:02:30 -42.173041 0.000405 BFGS: 79 16:02:30 -42.173041 0.000053 BFGS: 80 16:02:30 -42.173041 0.000015 BFGS: 81 16:02:30 -42.173041 0.000006 BFGS: 82 16:02:30 -42.173041 0.000000 BFGS: 83 16:02:30 -42.173041 0.000000 BFGS: 84 16:02:30 -42.173041 0.000000 BFGS: 85 16:02:30 -42.173041 0.000000 BFGS: 86 16:02:30 -42.173041 0.000000 Minimization converged after 86 steps. Maximum force component: 3.811522860351634e-09 eV/Angstrom Maximum stress component: 7.295063941596321e-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([[6.268036079343832, 2.3713894819578158e-17, 0.24140168531220985], [2.5658878697907862e-18, 2.749068724613186, 5.546110207960524e-18], [1.70304946366798, 2.0599040911443556e-17, 6.375729884692153]]) forces = [[-6.36726449e-10 -1.09045174e-26 -3.81152286e-09] [ 6.36726449e-10 1.09045174e-26 3.81152286e-09] [-1.22357715e-09 -5.63104469e-27 -4.93722123e-10] [ 1.22357715e-09 5.63104469e-27 4.93722123e-10] [-8.46402700e-10 -9.46346256e-27 -2.83909086e-09] [ 8.46402700e-10 9.48081162e-27 2.83909086e-09] [ 5.86585008e-10 -1.98222671e-27 -1.83478700e-09] [-5.86585008e-10 1.98222671e-27 1.83478700e-09] [ 3.93231642e-10 2.17444305e-27 3.21200508e-10] [-3.93231642e-10 -2.17444305e-27 -3.21200508e-10]] stress = [-2.18653854e-12 -1.37851307e-11 3.17665923e-11 -7.27470374e-29 7.29506394e-11 -1.18089773e-29] energy per atom = -4.217304118229892 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0