element(s): ['C', 'Fe'] AFLOW prototype label: AB3_tI32_82_g_3g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9456', '0.48896664', '0.79458244', '0.53940358', '0.48029197', '0.48155879', '0.85780249', '0.021213894', '0.28349347', '0.67919717', '0.27391477', '0.6055782', '0.41515857', '0.74880071'] model name: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.29458244 0.53940358 0.73029197] [0.48155879 0.35780249 0.77121389] [0.78349347 0.67919717 0.52391477] [0.1055782 0.41515857 0.99880071]] spacegroup = 82 cell = [[8.9456, 0, 0], [0, 8.9456, 0], [0, 0, 4.3741]] ========================================= Step Time Energy fmax BFGS: 0 09:14:21 -153.236334 1.5193 BFGS: 1 09:14:21 -153.383311 1.5101 BFGS: 2 09:14:21 -153.692906 1.4841 BFGS: 3 09:14:21 -153.971536 1.4531 BFGS: 4 09:14:21 -154.223676 1.4182 BFGS: 5 09:14:21 -154.452781 1.3799 BFGS: 6 09:14:21 -154.661547 1.3384 BFGS: 7 09:14:21 -154.852362 1.2940 BFGS: 8 09:14:21 -155.027647 1.2475 BFGS: 9 09:14:21 -155.189742 1.1994 BFGS: 10 09:14:21 -155.340776 1.1502 BFGS: 11 09:14:21 -155.482579 1.1004 BFGS: 12 09:14:21 -155.616648 1.0503 BFGS: 13 09:14:21 -155.744161 1.0001 BFGS: 14 09:14:21 -155.866016 0.9501 BFGS: 15 09:14:21 -155.982881 0.9003 BFGS: 16 09:14:21 -156.095240 0.8508 BFGS: 17 09:14:21 -156.203428 0.8016 BFGS: 18 09:14:21 -156.307664 0.7529 BFGS: 19 09:14:21 -156.408071 0.7044 BFGS: 20 09:14:21 -156.504694 0.6563 BFGS: 21 09:14:21 -156.597511 0.6084 BFGS: 22 09:14:21 -156.686433 0.5606 BFGS: 23 09:14:21 -156.771302 0.5127 BFGS: 24 09:14:21 -156.851910 0.4775 BFGS: 25 09:14:21 -156.928027 0.4530 BFGS: 26 09:14:21 -156.999401 0.4261 BFGS: 27 09:14:21 -157.065759 0.3965 BFGS: 28 09:14:21 -157.126816 0.3642 BFGS: 29 09:14:21 -157.182271 0.3292 BFGS: 30 09:14:21 -157.231809 0.2909 BFGS: 31 09:14:21 -157.275130 0.2492 BFGS: 32 09:14:21 -157.311954 0.2180 BFGS: 33 09:14:21 -157.342051 0.1973 BFGS: 34 09:14:21 -157.365340 0.1603 BFGS: 35 09:14:21 -157.379019 0.1169 BFGS: 36 09:14:21 -157.390607 0.1031 BFGS: 37 09:14:21 -157.400408 0.0807 BFGS: 38 09:14:21 -157.403442 0.0633 BFGS: 39 09:14:21 -157.404919 0.0486 BFGS: 40 09:14:21 -157.406652 0.0481 BFGS: 41 09:14:21 -157.408508 0.0395 BFGS: 42 09:14:21 -157.409676 0.0449 BFGS: 43 09:14:21 -157.410165 0.0527 BFGS: 44 09:14:21 -157.410469 0.0558 BFGS: 45 09:14:21 -157.410832 0.0560 BFGS: 46 09:14:21 -157.411223 0.0523 BFGS: 47 09:14:21 -157.411587 0.0458 BFGS: 48 09:14:21 -157.411911 0.0393 BFGS: 49 09:14:21 -157.412221 0.0343 BFGS: 50 09:14:21 -157.412516 0.0318 BFGS: 51 09:14:21 -157.412806 0.0316 BFGS: 52 09:14:21 -157.413148 0.0321 BFGS: 53 09:14:21 -157.413614 0.0318 BFGS: 54 09:14:21 -157.414214 0.0320 BFGS: 55 09:14:21 -157.414867 0.0329 BFGS: 56 09:14:21 -157.415479 0.0344 BFGS: 57 09:14:21 -157.416004 0.0303 BFGS: 58 09:14:21 -157.416388 0.0175 BFGS: 59 09:14:21 -157.416567 0.0096 BFGS: 60 09:14:21 -157.416618 0.0082 BFGS: 61 09:14:21 -157.416639 0.0062 BFGS: 62 09:14:21 -157.416662 0.0047 BFGS: 63 09:14:21 -157.416685 0.0037 BFGS: 64 09:14:21 -157.416696 0.0030 BFGS: 65 09:14:22 -157.416700 0.0020 BFGS: 66 09:14:22 -157.416701 0.0011 BFGS: 67 09:14:22 -157.416701 0.0005 BFGS: 68 09:14:22 -157.416701 0.0005 BFGS: 69 09:14:22 -157.416701 0.0005 BFGS: 70 09:14:22 -157.416702 0.0005 BFGS: 71 09:14:22 -157.416702 0.0005 BFGS: 72 09:14:22 -157.416702 0.0006 BFGS: 73 09:14:22 -157.416702 0.0007 BFGS: 74 09:14:22 -157.416703 0.0007 BFGS: 75 09:14:22 -157.416703 0.0007 BFGS: 76 09:14:22 -157.416703 0.0008 BFGS: 77 09:14:22 -157.416704 0.0009 BFGS: 78 09:14:22 -157.416705 0.0010 BFGS: 79 09:14:22 -157.416705 0.0011 BFGS: 80 09:14:22 -157.416707 0.0013 BFGS: 81 09:14:22 -157.416709 0.0015 BFGS: 82 09:14:22 -157.416714 0.0026 BFGS: 83 09:14:22 -157.416726 0.0046 BFGS: 84 09:14:22 -157.416765 0.0090 BFGS: 85 09:14:22 -157.416895 0.0160 BFGS: 86 09:14:22 -157.418355 0.0333 BFGS: 87 09:14:22 -157.422481 0.0356 BFGS: 88 09:14:22 -157.419785 0.0767 BFGS: 89 09:14:22 -157.408113 0.1222 BFGS: 90 09:14:22 -157.424170 0.0330 BFGS: 91 09:14:22 -157.424870 0.0252 BFGS: 92 09:14:22 -157.425272 0.0184 BFGS: 93 09:14:22 -157.425457 0.0148 BFGS: 94 09:14:22 -157.425805 0.0141 BFGS: 95 09:14:22 -157.425911 0.0103 BFGS: 96 09:14:22 -157.426008 0.0049 BFGS: 97 09:14:22 -157.426028 0.0049 BFGS: 98 09:14:22 -157.426048 0.0060 BFGS: 99 09:14:22 -157.426053 0.0058 BFGS: 100 09:14:22 -157.426060 0.0053 BFGS: 101 09:14:22 -157.426061 0.0053 BFGS: 102 09:14:22 -157.426076 0.0059 BFGS: 103 09:14:23 -157.426095 0.0075 BFGS: 104 09:14:23 -157.426149 0.0096 BFGS: 105 09:14:23 -157.426225 0.0097 BFGS: 106 09:14:23 -157.426300 0.0061 BFGS: 107 09:14:23 -157.426328 0.0018 BFGS: 108 09:14:23 -157.426332 0.0002 BFGS: 109 09:14:23 -157.426332 0.0000 BFGS: 110 09:14:23 -157.426332 0.0000 BFGS: 111 09:14:23 -157.426332 0.0000 BFGS: 112 09:14:23 -157.426332 0.0000 BFGS: 113 09:14:23 -157.426332 0.0000 BFGS: 114 09:14:23 -157.426332 0.0000 Minimization converged after 114 steps. Maximum force component: 2.94758941907225e-09 eV/Angstrom Maximum stress component: 2.6619964464460013e-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', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[2.96779610e-01 5.59341012e-01 7.31281033e-01] [7.03220390e-01 4.40658988e-01 7.31281033e-01] [5.59341012e-01 7.03220390e-01 2.68718967e-01] [4.40658988e-01 2.96779610e-01 2.68718967e-01] [7.96779610e-01 5.93410124e-02 2.31281033e-01] [2.03220390e-01 9.40658988e-01 2.31281033e-01] [5.93410124e-02 2.03220390e-01 7.68718967e-01] [9.40658988e-01 7.96779610e-01 7.68718967e-01] [4.69591829e-01 3.64407657e-01 7.58331304e-01] [5.30408171e-01 6.35592343e-01 7.58331304e-01] [3.64407657e-01 5.30408171e-01 2.41668696e-01] [6.35592343e-01 4.69591829e-01 2.41668696e-01] [9.69591829e-01 8.64407657e-01 2.58331304e-01] [3.04081711e-02 1.35592343e-01 2.58331304e-01] [8.64407657e-01 3.04081711e-02 7.41668696e-01] [1.35592343e-01 9.69591829e-01 7.41668696e-01] [7.84294879e-01 6.78218977e-01 5.00487978e-01] [2.15705121e-01 3.21781023e-01 5.00487978e-01] [6.78218977e-01 2.15705121e-01 4.99512022e-01] [3.21781023e-01 7.84294879e-01 4.99512022e-01] [2.84294879e-01 1.78218977e-01 4.87977580e-04] [7.15705121e-01 8.21781023e-01 4.87977580e-04] [1.78218977e-01 7.15705121e-01 9.99512022e-01] [8.21781023e-01 2.84294879e-01 9.99512022e-01] [1.13975269e-01 4.16337312e-01 9.92304352e-01] [8.86024731e-01 5.83662688e-01 9.92304352e-01] [4.16337312e-01 8.86024731e-01 7.69564793e-03] [5.83662688e-01 1.13975269e-01 7.69564793e-03] [6.13975269e-01 9.16337312e-01 4.92304352e-01] [3.86024731e-01 8.36626883e-02 4.92304352e-01] [9.16337312e-01 3.86024731e-01 5.07695648e-01] [8.36626883e-02 6.13975269e-01 5.07695648e-01]] cellpar = Cell([[8.466017117949185, -2.937809429808332e-18, 6.789394476507525e-37], [2.9378094298083275e-18, 8.466017117949185, -1.683640832981311e-18], [1.3334332091874781e-36, -8.059070088654809e-19, 4.214338077155838]]) forces = [[-3.21816202e-11 3.20250802e-10 -1.45764887e-09] [ 3.21816202e-11 -3.20250802e-10 -1.45764887e-09] [ 3.20250802e-10 3.21816202e-11 1.45764887e-09] [-3.20250802e-10 -3.21816202e-11 1.45764887e-09] [-3.21816202e-11 3.20250802e-10 -1.45764887e-09] [ 3.21816202e-11 -3.20250802e-10 -1.45764887e-09] [ 3.20250802e-10 3.21816202e-11 1.45764887e-09] [-3.20250802e-10 -3.21816202e-11 1.45764887e-09] [-1.48094766e-09 -2.57987548e-09 1.54926575e-09] [ 1.48094766e-09 2.57987548e-09 1.54926575e-09] [-2.57987548e-09 1.48094766e-09 -1.54926575e-09] [ 2.57987548e-09 -1.48094766e-09 -1.54926575e-09] [-1.48094766e-09 -2.57987548e-09 1.54926575e-09] [ 1.48094766e-09 2.57987548e-09 1.54926575e-09] [-2.57987548e-09 1.48094766e-09 -1.54926575e-09] [ 2.57987548e-09 -1.48094766e-09 -1.54926575e-09] [ 1.83950910e-09 1.24375156e-09 1.70296124e-09] [-1.83950910e-09 -1.24375156e-09 1.70296124e-09] [ 1.24375156e-09 -1.83950910e-09 -1.70296124e-09] [-1.24375156e-09 1.83950910e-09 -1.70296124e-09] [ 1.83950910e-09 1.24375156e-09 1.70296124e-09] [-1.83950910e-09 -1.24375156e-09 1.70296124e-09] [ 1.24375156e-09 -1.83950910e-09 -1.70296124e-09] [-1.24375156e-09 1.83950910e-09 -1.70296124e-09] [-8.86468367e-10 8.67249068e-11 2.94758942e-09] [ 8.86468367e-10 -8.67249068e-11 2.94758942e-09] [ 8.67249068e-11 8.86468367e-10 -2.94758942e-09] [-8.67249068e-11 -8.86468367e-10 -2.94758942e-09] [-8.86468367e-10 8.67249068e-11 2.94758942e-09] [ 8.86468367e-10 -8.67249068e-11 2.94758942e-09] [ 8.67249068e-11 8.86468367e-10 -2.94758942e-09] [-8.67249068e-11 -8.86468367e-10 -2.94758942e-09]] stress = [-2.66199645e-10 -2.66199645e-10 7.14656118e-11 -3.68361492e-29 8.98291426e-47 -2.25603366e-45] energy per atom = -4.919572866251045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0