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: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== 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 16:02:32 -63.036705 10.053732 BFGS: 1 16:02:32 -65.185731 8.991450 BFGS: 2 16:02:32 -66.786677 8.134086 BFGS: 3 16:02:32 -68.101435 7.390020 BFGS: 4 16:02:32 -69.223716 6.742063 BFGS: 5 16:02:32 -70.202569 6.186500 BFGS: 6 16:02:32 -71.065475 5.663525 BFGS: 7 16:02:32 -71.829971 5.168840 BFGS: 8 16:02:32 -72.508275 4.699538 BFGS: 9 16:02:32 -73.109480 4.253627 BFGS: 10 16:02:32 -73.640707 3.829284 BFGS: 11 16:02:32 -74.107790 3.425304 BFGS: 12 16:02:32 -74.515678 3.040634 BFGS: 13 16:02:32 -74.868701 2.674465 BFGS: 14 16:02:32 -75.170766 2.326281 BFGS: 15 16:02:32 -75.425431 1.995557 BFGS: 16 16:02:32 -75.635980 1.681272 BFGS: 17 16:02:32 -75.805570 1.383484 BFGS: 18 16:02:32 -75.937248 1.102200 BFGS: 19 16:02:32 -76.034046 0.837915 BFGS: 20 16:02:32 -76.099110 0.592258 BFGS: 21 16:02:33 -76.135973 0.370321 BFGS: 22 16:02:33 -76.149444 0.278544 BFGS: 23 16:02:33 -76.151970 0.291411 BFGS: 24 16:02:33 -76.164738 0.303999 BFGS: 25 16:02:33 -76.175872 0.248653 BFGS: 26 16:02:33 -76.183094 0.211994 BFGS: 27 16:02:33 -76.187414 0.222188 BFGS: 28 16:02:33 -76.190437 0.179023 BFGS: 29 16:02:33 -76.193480 0.104750 BFGS: 30 16:02:33 -76.195651 0.070052 BFGS: 31 16:02:33 -76.196601 0.077395 BFGS: 32 16:02:33 -76.197053 0.070172 BFGS: 33 16:02:33 -76.197460 0.048383 BFGS: 34 16:02:33 -76.197788 0.033313 BFGS: 35 16:02:33 -76.197972 0.027967 BFGS: 36 16:02:33 -76.198079 0.031682 BFGS: 37 16:02:33 -76.198177 0.031822 BFGS: 38 16:02:33 -76.198275 0.027238 BFGS: 39 16:02:33 -76.198357 0.020635 BFGS: 40 16:02:33 -76.198430 0.021389 BFGS: 41 16:02:33 -76.198511 0.020963 BFGS: 42 16:02:33 -76.198604 0.020237 BFGS: 43 16:02:33 -76.198680 0.018684 BFGS: 44 16:02:33 -76.198719 0.012685 BFGS: 45 16:02:33 -76.198734 0.007888 BFGS: 46 16:02:33 -76.198742 0.006406 BFGS: 47 16:02:33 -76.198749 0.007915 BFGS: 48 16:02:33 -76.198753 0.006269 BFGS: 49 16:02:33 -76.198755 0.002617 BFGS: 50 16:02:33 -76.198757 0.001865 BFGS: 51 16:02:33 -76.198757 0.002132 BFGS: 52 16:02:33 -76.198758 0.001996 BFGS: 53 16:02:33 -76.198758 0.001048 BFGS: 54 16:02:33 -76.198758 0.000717 BFGS: 55 16:02:34 -76.198758 0.000473 BFGS: 56 16:02:34 -76.198758 0.000237 BFGS: 57 16:02:34 -76.198758 0.000114 BFGS: 58 16:02:34 -76.198758 0.000097 BFGS: 59 16:02:34 -76.198758 0.000068 BFGS: 60 16:02:34 -76.198758 0.000050 BFGS: 61 16:02:34 -76.198758 0.000042 BFGS: 62 16:02:34 -76.198758 0.000031 BFGS: 63 16:02:34 -76.198758 0.000024 BFGS: 64 16:02:34 -76.198758 0.000023 BFGS: 65 16:02:34 -76.198758 0.000021 BFGS: 66 16:02:34 -76.198758 0.000024 BFGS: 67 16:02:34 -76.198758 0.000024 BFGS: 68 16:02:34 -76.198758 0.000017 BFGS: 69 16:02:34 -76.198758 0.000011 BFGS: 70 16:02:34 -76.198758 0.000005 BFGS: 71 16:02:34 -76.198758 0.000004 BFGS: 72 16:02:34 -76.198758 0.000002 BFGS: 73 16:02:34 -76.198758 0.000001 BFGS: 74 16:02:34 -76.198758 0.000001 BFGS: 75 16:02:34 -76.198758 0.000000 BFGS: 76 16:02:34 -76.198758 0.000000 BFGS: 77 16:02:35 -76.198758 0.000000 BFGS: 78 16:02:35 -76.198758 0.000000 BFGS: 79 16:02:35 -76.198758 0.000000 BFGS: 80 16:02:35 -76.198758 0.000000 BFGS: 81 16:02:35 -76.198758 0.000000 BFGS: 82 16:02:35 -76.198758 0.000000 BFGS: 83 16:02:35 -76.198758 0.000000 Minimization converged after 83 steps. Maximum force component: 6.527286472608749e-09 eV/Angstrom Maximum stress component: 2.9164468369713607e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.87605621 0.25 0.73847944] [0.12394379 0.75 0.26152056] [0.89123095 0.25 0.16852697] [0.10876905 0.75 0.83147303] [0.17184261 0.25 0.48661079] [0.82815739 0.75 0.51338921] [0.3246197 0.25 0.06828262] [0.6753803 0.75 0.93171738] [0.48574701 0.25 0.67869138] [0.51425299 0.75 0.32130862]] cellpar = Cell([[6.9004110358047495, -5.905086524423808e-18, -0.15575731218432468], [-2.6391276435528128e-18, 3.12516348983358, -1.0915241988772408e-17], [1.5517008015886433, -2.7635795567037844e-17, 7.227632166496924]]) forces = [[-3.01703132e-09 2.64739096e-26 -6.52728647e-09] [ 3.01703132e-09 -2.64739096e-26 6.52728647e-09] [-3.26742215e-09 1.91004508e-26 -4.42710790e-09] [ 3.26742215e-09 -1.91004508e-26 4.42710790e-09] [ 1.48189411e-09 1.98321458e-26 -5.85864158e-09] [-1.48189411e-09 -1.98321458e-26 5.85864158e-09] [-1.61644216e-09 1.09673931e-26 -2.60950707e-09] [ 1.61644216e-09 -1.09673931e-26 2.60950707e-09] [-4.07870618e-10 9.46750215e-27 -2.50806927e-09] [ 4.07870618e-10 -9.46750215e-27 2.50806927e-09]] stress = [2.91644684e-10 2.18039769e-10 2.62880603e-10 4.22563670e-29 2.12770567e-11 2.11172987e-28] energy per atom = -7.619875826999058 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0