element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_mC28_15_f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.8274', '0.4275665', '0.44659012', '81.5056', '0.41328487', '0.8837067', '0.70242178', '0.094352322', '0.9035336', '0.93194864', '0.4066338', '0.78565419', '0.39551601', '0.29387664'] Parameter values for parameter set 1: ['12.1357', '0.40989807', '0.43385219', '78.1354', '0.58118591', '0.6160505', '0.19947948', '0.90490285', '0.59809401', '0.43498172', '0.59873978', '0.71184084', '0.90265553', '0.69440332'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.6162933 0.20242178 0.90564768] [0. 0.58671513 0.25 ] [0.5964664 0.43194864 0.5933662 ] [0.71434581 0.89551601 0.70612336]] spacegroup = 15 cell = [[11.8274, 0, 0], [0, 5.057, 0], [0.78021872203743, 0, 5.224058072589]] ========================================= Step Time Energy fmax BFGS: 0 15:34:11 -137.727552 2.6902 BFGS: 1 15:34:11 -138.170661 2.6477 BFGS: 2 15:34:11 -138.712146 2.5868 BFGS: 3 15:34:11 -139.217155 2.5204 BFGS: 4 15:34:11 -139.687643 2.4496 BFGS: 5 15:34:11 -140.125917 2.3752 BFGS: 6 15:34:11 -140.534471 2.2983 BFGS: 7 15:34:11 -140.915780 2.2196 BFGS: 8 15:34:11 -141.272097 2.1396 BFGS: 9 15:34:11 -141.605296 2.0588 BFGS: 10 15:34:11 -141.916802 1.9774 BFGS: 11 15:34:11 -142.207612 1.8957 BFGS: 12 15:34:11 -142.478382 1.8137 BFGS: 13 15:34:11 -142.729551 1.7315 BFGS: 14 15:34:11 -142.961465 1.6490 BFGS: 15 15:34:11 -143.174497 1.5664 BFGS: 16 15:34:11 -143.369132 1.4837 BFGS: 17 15:34:12 -143.546019 1.4011 BFGS: 18 15:34:12 -143.705979 1.3186 BFGS: 19 15:34:12 -143.849995 1.2366 BFGS: 20 15:34:12 -143.979176 1.1552 BFGS: 21 15:34:12 -144.094730 1.0746 BFGS: 22 15:34:12 -144.197929 0.9951 BFGS: 23 15:34:12 -144.290089 0.9170 BFGS: 24 15:34:12 -144.372552 0.8405 BFGS: 25 15:34:12 -144.446664 0.7659 BFGS: 26 15:34:12 -144.513763 0.6933 BFGS: 27 15:34:12 -144.575148 0.6230 BFGS: 28 15:34:12 -144.632048 0.5553 BFGS: 29 15:34:12 -144.685583 0.4901 BFGS: 30 15:34:12 -144.736726 0.4277 BFGS: 31 15:34:12 -144.786277 0.3682 BFGS: 32 15:34:12 -144.834835 0.3487 BFGS: 33 15:34:12 -144.882798 0.3532 BFGS: 34 15:34:12 -144.930366 0.3529 BFGS: 35 15:34:12 -144.977549 0.3466 BFGS: 36 15:34:12 -145.024178 0.3328 BFGS: 37 15:34:12 -145.069899 0.3352 BFGS: 38 15:34:12 -145.114161 0.3285 BFGS: 39 15:34:12 -145.156143 0.2997 BFGS: 40 15:34:12 -145.194082 0.2477 BFGS: 41 15:34:12 -145.211138 0.1931 BFGS: 42 15:34:12 -145.228758 0.1608 BFGS: 43 15:34:12 -145.232618 0.1838 BFGS: 44 15:34:12 -145.235912 0.1866 BFGS: 45 15:34:12 -145.239394 0.1682 BFGS: 46 15:34:12 -145.242709 0.1314 BFGS: 47 15:34:12 -145.245097 0.1193 BFGS: 48 15:34:12 -145.247335 0.1350 BFGS: 49 15:34:12 -145.250709 0.1431 BFGS: 50 15:34:12 -145.256210 0.1359 BFGS: 51 15:34:12 -145.262731 0.1043 BFGS: 52 15:34:12 -145.267526 0.0884 BFGS: 53 15:34:12 -145.270181 0.0824 BFGS: 54 15:34:12 -145.272141 0.0589 BFGS: 55 15:34:12 -145.274003 0.0365 BFGS: 56 15:34:12 -145.275502 0.0500 BFGS: 57 15:34:12 -145.276486 0.0466 BFGS: 58 15:34:12 -145.277127 0.0313 BFGS: 59 15:34:12 -145.277532 0.0202 BFGS: 60 15:34:12 -145.277702 0.0153 BFGS: 61 15:34:12 -145.277772 0.0110 BFGS: 62 15:34:12 -145.277833 0.0095 BFGS: 63 15:34:12 -145.277902 0.0088 BFGS: 64 15:34:12 -145.277956 0.0075 BFGS: 65 15:34:12 -145.277986 0.0064 BFGS: 66 15:34:13 -145.278001 0.0046 BFGS: 67 15:34:13 -145.278011 0.0046 BFGS: 68 15:34:13 -145.278016 0.0047 BFGS: 69 15:34:13 -145.278018 0.0047 BFGS: 70 15:34:13 -145.278021 0.0046 BFGS: 71 15:34:13 -145.278025 0.0046 BFGS: 72 15:34:13 -145.278032 0.0045 BFGS: 73 15:34:13 -145.278041 0.0045 BFGS: 74 15:34:13 -145.278052 0.0054 BFGS: 75 15:34:13 -145.278064 0.0047 BFGS: 76 15:34:13 -145.278073 0.0028 BFGS: 77 15:34:13 -145.278079 0.0026 BFGS: 78 15:34:13 -145.278082 0.0021 BFGS: 79 15:34:13 -145.278083 0.0015 BFGS: 80 15:34:13 -145.278084 0.0011 BFGS: 81 15:34:13 -145.278084 0.0011 BFGS: 82 15:34:13 -145.278084 0.0011 BFGS: 83 15:34:13 -145.278084 0.0011 BFGS: 84 15:34:13 -145.278084 0.0010 BFGS: 85 15:34:13 -145.278084 0.0010 BFGS: 86 15:34:13 -145.278085 0.0009 BFGS: 87 15:34:13 -145.278085 0.0009 BFGS: 88 15:34:13 -145.278085 0.0007 BFGS: 89 15:34:13 -145.278085 0.0005 BFGS: 90 15:34:13 -145.278086 0.0003 BFGS: 91 15:34:13 -145.278086 0.0001 BFGS: 92 15:34:13 -145.278086 0.0001 BFGS: 93 15:34:13 -145.278086 0.0000 BFGS: 94 15:34:13 -145.278086 0.0000 BFGS: 95 15:34:13 -145.278086 0.0000 BFGS: 96 15:34:13 -145.278086 0.0000 BFGS: 97 15:34:13 -145.278086 0.0000 BFGS: 98 15:34:13 -145.278086 0.0000 BFGS: 99 15:34:13 -145.278086 0.0000 Minimization converged after 99 steps. Maximum force component: 2.7042364458446676e-09 eV/Angstrom Maximum stress component: 2.982302737873749e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.20362419e-01 1.89324936e-01 9.10559473e-01] [3.79637581e-01 1.89324936e-01 5.89440527e-01] [1.20362419e-01 6.89324936e-01 9.10559473e-01] [8.79637581e-01 6.89324936e-01 5.89440527e-01] [3.79637581e-01 8.10675064e-01 8.94405267e-02] [6.20362419e-01 8.10675064e-01 4.10559473e-01] [8.79637581e-01 3.10675064e-01 8.94405267e-02] [1.20362419e-01 3.10675064e-01 4.10559473e-01] [9.75774100e-18 5.51172809e-01 2.50000000e-01] [5.00000000e-01 5.11728088e-02 2.50000000e-01] [1.00000000e+00 4.48827191e-01 7.50000000e-01] [5.00000000e-01 9.48827191e-01 7.50000000e-01] [5.94607187e-01 4.54399506e-01 6.09527757e-01] [4.05392813e-01 4.54399506e-01 8.90472243e-01] [9.46071867e-02 9.54399506e-01 6.09527757e-01] [9.05392813e-01 9.54399506e-01 8.90472243e-01] [4.05392813e-01 5.45600494e-01 3.90472243e-01] [5.94607187e-01 5.45600494e-01 1.09527757e-01] [9.05392813e-01 4.56004936e-02 3.90472243e-01] [9.46071867e-02 4.56004936e-02 1.09527757e-01] [7.15389115e-01 8.78602955e-01 7.14603097e-01] [2.84610885e-01 8.78602955e-01 7.85396903e-01] [2.15389115e-01 3.78602955e-01 7.14603097e-01] [7.84610885e-01 3.78602955e-01 7.85396903e-01] [2.84610885e-01 1.21397045e-01 2.85396903e-01] [7.15389115e-01 1.21397045e-01 2.14603097e-01] [7.84610885e-01 6.21397045e-01 2.85396903e-01] [2.15389115e-01 6.21397045e-01 2.14603097e-01]] cellpar = Cell([[11.389176348129764, -3.3223647779570113e-19, 0.07407244539264411], [-2.0017416611078681e-19, 4.823823233354788, -2.8966375448168484e-18], [0.784550422855342, -3.3458002962622526e-18, 4.812588765704143]]) forces = [[-1.76579969e-09 -2.11950276e-09 -3.14197602e-10] [ 1.76579969e-09 -2.11950276e-09 3.14197602e-10] [-1.76579969e-09 -2.11950276e-09 -3.14197602e-10] [ 1.76579969e-09 -2.11950276e-09 3.14197602e-10] [ 1.76579969e-09 2.11950276e-09 3.14197602e-10] [-1.76579969e-09 2.11950276e-09 -3.14197602e-10] [ 1.76579969e-09 2.11950276e-09 3.14197602e-10] [-1.76579969e-09 2.11950276e-09 -3.14197602e-10] [-8.58964912e-29 2.07367347e-09 -1.24426244e-27] [-8.58964912e-29 2.07367347e-09 -1.24426244e-27] [ 8.57417659e-29 -2.07367347e-09 1.24331332e-27] [ 8.57417659e-29 -2.07367347e-09 1.24331332e-27] [-1.77600538e-11 -4.67168745e-10 -9.93203360e-11] [ 1.77600538e-11 -4.67168745e-10 9.93203360e-11] [-1.77600538e-11 -4.67168745e-10 -9.93203360e-11] [ 1.77600538e-11 -4.67168745e-10 9.93203360e-11] [ 1.77600538e-11 4.67168745e-10 9.93203360e-11] [-1.77600538e-11 4.67168745e-10 -9.93203360e-11] [ 1.77600538e-11 4.67168745e-10 9.93203360e-11] [-1.77600538e-11 4.67168745e-10 -9.93203360e-11] [-1.63910444e-09 1.42170822e-09 2.70423645e-09] [ 1.63910444e-09 1.42170822e-09 -2.70423645e-09] [-1.63910444e-09 1.42170822e-09 2.70423645e-09] [ 1.63910444e-09 1.42170822e-09 -2.70423645e-09] [ 1.63910444e-09 -1.42170822e-09 -2.70423645e-09] [-1.63910444e-09 -1.42170822e-09 2.70423645e-09] [ 1.63910444e-09 -1.42170822e-09 -2.70423645e-09] [-1.63910444e-09 -1.42170822e-09 2.70423645e-09]] stress = [-2.98230274e-10 2.82598564e-10 2.28028725e-10 4.65146429e-30 1.03173393e-10 -1.43856360e-29] energy per atom = -5.188503062704813 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.8839495 0.69947948 0.09509715] [0. 0.41881409 0.25 ] [0.90190599 0.93498172 0.40126022] [0.78815916 0.40265553 0.30559668]] spacegroup = 15 cell = [[12.1357, 0, 0], [0, 4.9744, 0], [1.0825023363998, 0, 5.1526174612219]] ========================================= Step Time Energy fmax BFGS: 0 15:34:15 -138.523703 2.4134 BFGS: 1 15:34:15 -138.903967 2.3779 BFGS: 2 15:34:15 -139.415719 2.3200 BFGS: 3 15:34:15 -139.887888 2.2556 BFGS: 4 15:34:15 -140.324888 2.1857 BFGS: 5 15:34:15 -140.730423 2.1109 BFGS: 6 15:34:15 -141.107446 2.0322 BFGS: 7 15:34:15 -141.458258 1.9501 BFGS: 8 15:34:15 -141.784633 1.8653 BFGS: 9 15:34:15 -142.087957 1.7784 BFGS: 10 15:34:15 -142.369367 1.6900 BFGS: 11 15:34:15 -142.629835 1.6006 BFGS: 12 15:34:15 -142.870244 1.5105 BFGS: 13 15:34:15 -143.091446 1.4204 BFGS: 14 15:34:15 -143.294303 1.3305 BFGS: 15 15:34:15 -143.479718 1.2413 BFGS: 16 15:34:15 -143.648646 1.1530 BFGS: 17 15:34:15 -143.802090 1.0659 BFGS: 18 15:34:15 -143.941086 0.9803 BFGS: 19 15:34:15 -144.066687 0.8963 BFGS: 20 15:34:15 -144.179944 0.8142 BFGS: 21 15:34:15 -144.281889 0.7342 BFGS: 22 15:34:15 -144.373533 0.6562 BFGS: 23 15:34:15 -144.455870 0.5805 BFGS: 24 15:34:15 -144.529891 0.5073 BFGS: 25 15:34:15 -144.596604 0.4366 BFGS: 26 15:34:15 -144.657060 0.3687 BFGS: 27 15:34:16 -144.712377 0.3509 BFGS: 28 15:34:16 -144.763756 0.3597 BFGS: 29 15:34:16 -144.812494 0.3655 BFGS: 30 15:34:16 -144.859962 0.3662 BFGS: 31 15:34:16 -144.907602 0.3589 BFGS: 32 15:34:16 -144.956934 0.3390 BFGS: 33 15:34:16 -145.009605 0.3049 BFGS: 34 15:34:16 -145.067313 0.3028 BFGS: 35 15:34:16 -145.111771 0.2760 BFGS: 36 15:34:16 -145.139671 0.2079 BFGS: 37 15:34:16 -145.155793 0.2012 BFGS: 38 15:34:16 -145.163896 0.1983 BFGS: 39 15:34:16 -145.171902 0.1766 BFGS: 40 15:34:16 -145.178839 0.1381 BFGS: 41 15:34:16 -145.184048 0.1701 BFGS: 42 15:34:16 -145.188582 0.2022 BFGS: 43 15:34:16 -145.195013 0.2281 BFGS: 44 15:34:16 -145.205465 0.2407 BFGS: 45 15:34:16 -145.216909 0.2241 BFGS: 46 15:34:16 -145.225730 0.1891 BFGS: 47 15:34:16 -145.232627 0.1435 BFGS: 48 15:34:16 -145.238355 0.1125 BFGS: 49 15:34:16 -145.244427 0.1058 BFGS: 50 15:34:16 -145.253092 0.0973 BFGS: 51 15:34:16 -145.261199 0.0973 BFGS: 52 15:34:16 -145.265855 0.0780 BFGS: 53 15:34:16 -145.268264 0.0577 BFGS: 54 15:34:16 -145.270128 0.0530 BFGS: 55 15:34:16 -145.271885 0.0476 BFGS: 56 15:34:16 -145.273148 0.0475 BFGS: 57 15:34:16 -145.274024 0.0439 BFGS: 58 15:34:16 -145.274745 0.0285 BFGS: 59 15:34:16 -145.275317 0.0331 BFGS: 60 15:34:16 -145.275633 0.0323 BFGS: 61 15:34:16 -145.275776 0.0280 BFGS: 62 15:34:16 -145.275888 0.0281 BFGS: 63 15:34:16 -145.276034 0.0288 BFGS: 64 15:34:16 -145.276211 0.0282 BFGS: 65 15:34:16 -145.276425 0.0262 BFGS: 66 15:34:16 -145.276702 0.0290 BFGS: 67 15:34:16 -145.277071 0.0268 BFGS: 68 15:34:16 -145.277482 0.0212 BFGS: 69 15:34:16 -145.277807 0.0165 BFGS: 70 15:34:16 -145.277978 0.0134 BFGS: 71 15:34:16 -145.278045 0.0081 BFGS: 72 15:34:16 -145.278068 0.0034 BFGS: 73 15:34:16 -145.278074 0.0025 BFGS: 74 15:34:16 -145.278076 0.0024 BFGS: 75 15:34:17 -145.278076 0.0025 BFGS: 76 15:34:17 -145.278077 0.0024 BFGS: 77 15:34:17 -145.278077 0.0022 BFGS: 78 15:34:17 -145.278078 0.0018 BFGS: 79 15:34:17 -145.278079 0.0019 BFGS: 80 15:34:17 -145.278081 0.0017 BFGS: 81 15:34:17 -145.278083 0.0020 BFGS: 82 15:34:17 -145.278084 0.0020 BFGS: 83 15:34:17 -145.278085 0.0015 BFGS: 84 15:34:17 -145.278085 0.0011 BFGS: 85 15:34:17 -145.278086 0.0006 BFGS: 86 15:34:17 -145.278086 0.0002 BFGS: 87 15:34:17 -145.278086 0.0002 BFGS: 88 15:34:17 -145.278086 0.0001 BFGS: 89 15:34:17 -145.278086 0.0000 BFGS: 90 15:34:17 -145.278086 0.0000 BFGS: 91 15:34:17 -145.278086 0.0000 BFGS: 92 15:34:17 -145.278086 0.0000 BFGS: 93 15:34:17 -145.278086 0.0000 BFGS: 94 15:34:17 -145.278086 0.0000 BFGS: 95 15:34:17 -145.278086 0.0000 Minimization converged after 95 steps. Maximum force component: 6.150252692543878e-09 eV/Angstrom Maximum stress component: 2.1568528751143443e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.87963758 0.68932494 0.08944053] [0.12036242 0.68932494 0.41055947] [0.37963758 0.18932494 0.08944053] [0.62036242 0.18932494 0.41055947] [0.12036242 0.31067506 0.91055947] [0.87963758 0.31067506 0.58944053] [0.62036242 0.81067506 0.91055947] [0.37963758 0.81067506 0.58944053] [1. 0.44882719 0.25 ] [0.5 0.94882719 0.25 ] [1. 0.55117281 0.75 ] [0.5 0.05117281 0.75 ] [0.90539281 0.95439951 0.39047224] [0.09460719 0.95439951 0.10952776] [0.40539281 0.45439951 0.39047224] [0.59460719 0.45439951 0.10952776] [0.09460719 0.04560049 0.60952776] [0.90539281 0.04560049 0.89047224] [0.59460719 0.54560049 0.60952776] [0.40539281 0.54560049 0.89047224] [0.78461088 0.37860296 0.2853969 ] [0.21538912 0.37860296 0.2146031 ] [0.28461088 0.87860296 0.2853969 ] [0.71538912 0.87860296 0.2146031 ] [0.21538912 0.62139704 0.7146031 ] [0.78461088 0.62139704 0.7853969 ] [0.71538912 0.12139704 0.7146031 ] [0.28461088 0.12139704 0.7853969 ]] cellpar = Cell([[11.386983150035542, -4.132334375913364e-20, -0.2354557696446705], [1.0098741099384768e-19, 4.823823232860781, -2.822909719579508e-18], [0.9150427774243602, -3.1805332400854618e-18, 4.789491277866769]]) forces = [[-1.68903304e-09 -6.15025269e-09 1.91109042e-09] [ 1.68903304e-09 -6.15025269e-09 -1.91109042e-09] [-1.68903304e-09 -6.15025269e-09 1.91109042e-09] [ 1.68903304e-09 -6.15025269e-09 -1.91109042e-09] [ 1.68903304e-09 6.15025269e-09 -1.91109042e-09] [-1.68903304e-09 6.15025269e-09 1.91109042e-09] [ 1.68903304e-09 6.15025269e-09 -1.91109042e-09] [-1.68903304e-09 6.15025269e-09 1.91109042e-09] [-3.45623839e-29 -1.64661688e-09 9.63130775e-28] [-3.45623839e-29 -1.64661688e-09 9.63130775e-28] [ 3.45623839e-29 1.64661688e-09 -9.63130775e-28] [ 3.45623839e-29 1.64661688e-09 -9.63130775e-28] [-2.69971052e-09 -4.53112688e-09 -1.27482548e-09] [ 2.69971052e-09 -4.53112688e-09 1.27482548e-09] [-2.69971052e-09 -4.53112688e-09 -1.27482548e-09] [ 2.69971052e-09 -4.53112688e-09 1.27482548e-09] [ 2.69971052e-09 4.53112688e-09 1.27482548e-09] [-2.69971052e-09 4.53112688e-09 -1.27482548e-09] [ 2.69971052e-09 4.53112688e-09 1.27482548e-09] [-2.69971052e-09 4.53112688e-09 -1.27482548e-09] [ 3.15298776e-09 3.37744989e-09 -2.13062579e-09] [-3.15298776e-09 3.37744989e-09 2.13062579e-09] [ 3.15298776e-09 3.37744989e-09 -2.13062579e-09] [-3.15298776e-09 3.37744989e-09 2.13062579e-09] [-3.15298776e-09 -3.37744989e-09 2.13062579e-09] [ 3.15298776e-09 -3.37744989e-09 -2.13062579e-09] [-3.15298776e-09 -3.37744989e-09 2.13062579e-09] [ 3.15298776e-09 -3.37744989e-09 -2.13062579e-09]] stress = [ 2.15685288e-10 -4.49030846e-11 -1.82583743e-11 -1.57860913e-30 7.61010218e-11 -4.67718648e-30] energy per atom = -5.188503062704806 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0