element(s): ['C', 'Fe'] AFLOW prototype label: A3B7_hP20_186_c_b2c Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.381', '0.60928059', '0.88950387', '0.18622834', '0.68382584', '0.54203935', '0.8963373', '0.12643743', '0.10491075'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.18622834 0.81377166 0.68382584] [0.33333333 0.66666667 0.88950387] [0.54203935 0.45796065 0.8963373 ] [0.12643743 0.87356257 0.10491075]] spacegroup = 186 cell = [[7.381, 0, 0], [-3.6905, 6.3921335053329, 0], [0, 0, 4.4971]] ========================================= Step Time Energy fmax BFGS: 0 01:48:24 -98.755486 2.4416 BFGS: 1 01:48:24 -99.185273 2.3649 BFGS: 2 01:48:24 -99.754040 2.2450 BFGS: 3 01:48:24 -100.263331 2.1148 BFGS: 4 01:48:24 -100.708541 1.9506 BFGS: 5 01:48:24 -101.056106 1.6892 BFGS: 6 01:48:24 -101.361987 1.6040 BFGS: 7 01:48:24 -101.625014 1.5164 BFGS: 8 01:48:24 -101.848943 1.4091 BFGS: 9 01:48:24 -102.037948 1.2859 BFGS: 10 01:48:24 -102.197964 1.1586 BFGS: 11 01:48:24 -102.335367 1.0358 BFGS: 12 01:48:24 -102.455067 1.0151 BFGS: 13 01:48:24 -102.560317 0.9714 BFGS: 14 01:48:24 -102.653427 0.8871 BFGS: 15 01:48:24 -102.736267 0.7692 BFGS: 16 01:48:24 -102.810520 0.6249 BFGS: 17 01:48:24 -102.881799 0.4997 BFGS: 18 01:48:24 -102.937334 0.5058 BFGS: 19 01:48:24 -102.999551 0.5413 BFGS: 20 01:48:24 -103.067301 0.4944 BFGS: 21 01:48:24 -103.116440 0.4741 BFGS: 22 01:48:24 -103.155258 0.4842 BFGS: 23 01:48:24 -103.191202 0.5280 BFGS: 24 01:48:24 -103.228392 0.6090 BFGS: 25 01:48:24 -103.269534 0.6500 BFGS: 26 01:48:24 -103.265394 1.3263 BFGS: 27 01:48:24 -103.332361 0.8198 BFGS: 28 01:48:24 -103.391800 0.5524 BFGS: 29 01:48:24 -103.436017 0.5090 BFGS: 30 01:48:24 -103.473080 0.4905 BFGS: 31 01:48:24 -103.507055 0.4892 BFGS: 32 01:48:24 -103.539772 0.4992 BFGS: 33 01:48:24 -103.572033 0.5163 BFGS: 34 01:48:24 -103.604156 0.5375 BFGS: 35 01:48:24 -103.636233 0.5605 BFGS: 36 01:48:24 -103.668259 0.6038 BFGS: 37 01:48:24 -103.696529 0.6731 BFGS: 38 01:48:24 -103.719726 0.6946 BFGS: 39 01:48:24 -103.742520 0.7084 BFGS: 40 01:48:24 -103.765266 0.7208 BFGS: 41 01:48:24 -103.788021 0.7238 BFGS: 42 01:48:24 -103.810782 0.7184 BFGS: 43 01:48:24 -103.833522 0.7054 BFGS: 44 01:48:24 -103.856196 0.6856 BFGS: 45 01:48:24 -103.878751 0.6599 BFGS: 46 01:48:24 -103.901126 0.6290 BFGS: 47 01:48:24 -103.923252 0.5935 BFGS: 48 01:48:24 -103.945056 0.5541 BFGS: 49 01:48:24 -103.966459 0.5196 BFGS: 50 01:48:24 -103.987378 0.4880 BFGS: 51 01:48:24 -104.007724 0.4543 BFGS: 52 01:48:24 -104.027404 0.4187 BFGS: 53 01:48:24 -104.046322 0.3811 BFGS: 54 01:48:24 -104.064374 0.3417 BFGS: 55 01:48:24 -104.081454 0.3116 BFGS: 56 01:48:24 -104.097454 0.2970 BFGS: 57 01:48:24 -104.112260 0.2781 BFGS: 58 01:48:24 -104.125760 0.2546 BFGS: 59 01:48:24 -104.137847 0.2259 BFGS: 60 01:48:24 -104.148434 0.1913 BFGS: 61 01:48:24 -104.157494 0.1664 BFGS: 62 01:48:24 -104.165221 0.1811 BFGS: 63 01:48:24 -104.170183 0.1905 BFGS: 64 01:48:24 -104.176864 0.1531 BFGS: 65 01:48:24 -104.180685 0.0763 BFGS: 66 01:48:24 -104.181933 0.0496 BFGS: 67 01:48:24 -104.182373 0.0347 BFGS: 68 01:48:24 -104.182606 0.0204 BFGS: 69 01:48:24 -104.182774 0.0114 BFGS: 70 01:48:24 -104.182819 0.0076 BFGS: 71 01:48:24 -104.182828 0.0041 BFGS: 72 01:48:24 -104.182831 0.0020 BFGS: 73 01:48:24 -104.182833 0.0011 BFGS: 74 01:48:24 -104.182833 0.0006 BFGS: 75 01:48:24 -104.182833 0.0004 BFGS: 76 01:48:24 -104.182833 0.0001 BFGS: 77 01:48:24 -104.182833 0.0001 BFGS: 78 01:48:24 -104.182833 0.0000 BFGS: 79 01:48:24 -104.182833 0.0000 BFGS: 80 01:48:24 -104.182833 0.0000 BFGS: 81 01:48:24 -104.182833 0.0000 BFGS: 82 01:48:24 -104.182833 0.0000 BFGS: 83 01:48:24 -104.182833 0.0000 BFGS: 84 01:48:24 -104.182833 0.0000 BFGS: 85 01:48:24 -104.182833 0.0000 BFGS: 86 01:48:24 -104.182833 0.0000 BFGS: 87 01:48:24 -104.182833 0.0000 Minimization converged after 87 steps. Maximum force component: 9.805320273713724e-09 eV/Angstrom Maximum stress component: 7.923578851350957e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.18392785 0.81607215 0.69950401] [0.18392785 0.36785569 0.69950401] [0.63214431 0.81607215 0.69950401] [0.81607215 0.18392785 0.19950401] [0.81607215 0.63214431 0.19950401] [0.36785569 0.18392785 0.19950401] [0.33333333 0.66666667 0.89544843] [0.66666667 0.33333333 0.39544843] [0.54602666 0.45397334 0.91416163] [0.54602666 0.09205333 0.91416163] [0.90794667 0.45397334 0.91416163] [0.45397334 0.54602666 0.41416163] [0.45397334 0.90794667 0.41416163] [0.09205333 0.54602666 0.41416163] [0.123934 0.876066 0.06942673] [0.123934 0.247868 0.06942673] [0.752132 0.876066 0.06942673] [0.876066 0.123934 0.56942673] [0.876066 0.752132 0.56942673] [0.247868 0.123934 0.56942673]] cellpar = Cell([[6.722746748206389, 2.5007194798892998e-17, -2.4192320584434155e-36], [-3.3613733741031946, 5.822069467155954, 8.719535150542906e-38], [-2.429943289640244e-37, 6.674328692129918e-37, 4.788699958522795]]) forces = [[ 8.49165645e-09 -4.90266014e-09 3.50527110e-09] [ 3.97049002e-25 9.80532027e-09 3.50527110e-09] [-8.49165645e-09 -4.90266014e-09 3.50527110e-09] [-8.49165645e-09 4.90266014e-09 3.50527110e-09] [-3.97049002e-25 -9.80532027e-09 3.50527110e-09] [ 8.49165645e-09 4.90266014e-09 3.50527110e-09] [-2.65165604e-30 1.53093433e-30 -1.52307616e-09] [ 2.32019904e-30 -9.56833956e-31 -1.52307616e-09] [ 7.93961171e-10 -4.58393696e-10 -1.99816170e-10] [ 1.27273864e-25 9.16787391e-10 -1.99816170e-10] [-7.93961171e-10 -4.58393696e-10 -1.99816170e-10] [-7.93961171e-10 4.58393696e-10 -1.99816170e-10] [-4.03843989e-26 -9.16787391e-10 -1.99816170e-10] [ 7.93961171e-10 4.58393696e-10 -1.99816170e-10] [ 7.12254004e-09 -4.11220041e-09 -2.79776286e-09] [ 1.62620450e-24 8.22440081e-09 -2.79776286e-09] [-7.12254004e-09 -4.11220041e-09 -2.79776286e-09] [-7.12254004e-09 4.11220041e-09 -2.79776286e-09] [ 2.81567268e-26 -8.22440081e-09 -2.79776286e-09] [ 7.12254004e-09 4.11220041e-09 -2.79776286e-09]] stress = [-7.92357885e-10 -7.92357885e-10 -3.39892292e-10 1.22931947e-46 -1.35491842e-46 7.66951439e-26] energy per atom = -5.209141648101687 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0