element(s): ['Al', 'C', 'Ti'] AFLOW prototype label: A2B3C5_mC20_12_i_ai_c2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3976', '0.57734919', '3.100767', '102.5747', '0.19227475', '0.78841337', '0.72020355', '0.58030558', '0.56769302', '0.3515413', '0.38144902', '0.072177092'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'C', 'C', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.19227475 0. 0.78841337] [0. 0. 0. ] [0.72020355 0. 0.58030558] [0. 0. 0.5 ] [0.56769302 0. 0.3515413 ] [0.38144902 0. 0.07217709]] spacegroup = 12 cell = [[5.3976, 0, 0], [0, 3.1163, 0], [-3.6437852210667, 0, 16.335236642079]] ========================================= Step Time Energy fmax BFGS: 0 13:24:03 -220.582602 51.6939 BFGS: 1 13:24:03 -239.216932 35.2318 BFGS: 2 13:24:03 -248.155551 32.6840 BFGS: 3 13:24:03 -254.079605 24.5591 BFGS: 4 13:24:03 -259.899303 18.4053 BFGS: 5 13:24:03 -263.791496 13.6806 BFGS: 6 13:24:04 -266.310962 7.5975 BFGS: 7 13:24:04 -267.629017 3.2254 BFGS: 8 13:24:04 -267.882098 2.7294 BFGS: 9 13:24:04 -268.009214 2.2853 BFGS: 10 13:24:04 -268.104315 1.8601 BFGS: 11 13:24:04 -268.184545 1.4712 BFGS: 12 13:24:04 -268.254721 1.1202 BFGS: 13 13:24:04 -268.317737 0.9911 BFGS: 14 13:24:04 -268.375691 1.0262 BFGS: 15 13:24:04 -268.430202 1.1120 BFGS: 16 13:24:05 -268.482365 1.1645 BFGS: 17 13:24:05 -268.532897 1.1855 BFGS: 18 13:24:05 -268.581873 1.1764 BFGS: 19 13:24:05 -268.629329 1.1358 BFGS: 20 13:24:05 -268.674879 1.0619 BFGS: 21 13:24:05 -268.717818 0.9502 BFGS: 22 13:24:05 -268.757024 0.7925 BFGS: 23 13:24:05 -268.790629 0.5659 BFGS: 24 13:24:05 -268.812733 0.4046 BFGS: 25 13:24:05 -268.819688 0.2629 BFGS: 26 13:24:05 -268.825153 0.0745 BFGS: 27 13:24:05 -268.825939 0.0284 BFGS: 28 13:24:05 -268.826003 0.0185 BFGS: 29 13:24:06 -268.826016 0.0153 BFGS: 30 13:24:06 -268.826038 0.0080 BFGS: 31 13:24:06 -268.826047 0.0073 BFGS: 32 13:24:06 -268.826050 0.0035 BFGS: 33 13:24:06 -268.826050 0.0013 BFGS: 34 13:24:06 -268.826051 0.0015 BFGS: 35 13:24:06 -268.826051 0.0013 BFGS: 36 13:24:06 -268.826051 0.0010 BFGS: 37 13:24:06 -268.826051 0.0016 BFGS: 38 13:24:07 -268.826051 0.0021 BFGS: 39 13:24:07 -268.826052 0.0018 BFGS: 40 13:24:07 -268.826052 0.0007 BFGS: 41 13:24:07 -268.826052 0.0001 BFGS: 42 13:24:07 -268.826052 0.0000 BFGS: 43 13:24:07 -268.826052 0.0000 BFGS: 44 13:24:07 -268.826052 0.0000 BFGS: 45 13:24:07 -268.826052 0.0000 BFGS: 46 13:24:08 -268.826052 0.0000 BFGS: 47 13:24:08 -268.826052 0.0000 BFGS: 48 13:24:08 -268.826052 0.0000 BFGS: 49 13:24:08 -268.826052 0.0000 BFGS: 50 13:24:08 -268.826052 0.0000 BFGS: 51 13:24:08 -268.826052 0.0000 BFGS: 52 13:24:08 -268.826052 0.0000 BFGS: 53 13:24:09 -268.826052 0.0000 BFGS: 54 13:24:09 -268.826052 0.0000 BFGS: 55 13:24:09 -268.826052 0.0000 Minimization converged after 55 steps. Maximum force component: 5.741652907027137e-09 eV/Angstrom Maximum stress component: 4.705613528620289e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'C', 'C', 'C', 'C', 'C', 'C', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.95060347e-01 0.00000000e+00 7.92590520e-01] [8.04939653e-01 3.02089776e-33 2.07409480e-01] [6.95060347e-01 5.00000000e-01 7.92590520e-01] [3.04939653e-01 5.00000000e-01 2.07409480e-01] [1.00000000e+00 0.00000000e+00 2.17487739e-16] [5.00000000e-01 5.00000000e-01 2.17503023e-16] [7.23572198e-01 0.00000000e+00 5.85358296e-01] [2.76427802e-01 0.00000000e+00 4.14641704e-01] [2.23572198e-01 5.00000000e-01 5.85358296e-01] [7.76427802e-01 5.00000000e-01 4.14641704e-01] [2.93246145e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.52746791e-01 0.00000000e+00 3.29120187e-01] [4.47253209e-01 0.00000000e+00 6.70879813e-01] [5.27467914e-02 5.00000000e-01 3.29120187e-01] [9.47253209e-01 5.00000000e-01 6.70879813e-01] [3.90461614e-01 0.00000000e+00 8.56924212e-02] [6.09538386e-01 0.00000000e+00 9.14307579e-01] [8.90461614e-01 5.00000000e-01 8.56924212e-02] [1.09538386e-01 5.00000000e-01 9.14307579e-01]] cellpar = Cell([[5.3003671584761785, 2.1574035439683655e-18, 0.006908637764071563], [1.310222772897328e-18, 3.0601710049941695, 2.6301621236333947e-17], [-3.5558663299310678, 1.299398937492117e-16, 17.09511434032668]]) forces = [[ 3.83489215e-09 2.86849004e-27 1.75176722e-10] [-3.83489215e-09 -2.86849004e-27 -1.75176722e-10] [ 3.83489215e-09 2.86849004e-27 1.75176722e-10] [-3.83489215e-09 -2.86849004e-27 -1.75176722e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.74165291e-09 4.27126381e-27 2.59221287e-10] [-5.74165291e-09 -4.27126381e-27 -2.59221287e-10] [ 5.74165291e-09 4.27126381e-27 2.59221287e-10] [-5.74165291e-09 -4.27126381e-27 -2.59221287e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.13990827e-10 -8.59924953e-27 -1.15089793e-09] [-6.13990827e-10 8.59924953e-27 1.15089793e-09] [ 6.13990827e-10 -8.59924953e-27 -1.15089793e-09] [-6.13990827e-10 8.59924953e-27 1.15089793e-09] [-1.17442349e-09 -3.13465314e-27 -3.47284936e-10] [ 1.17442349e-09 3.13465314e-27 3.47284936e-10] [-1.17442349e-09 -3.13465314e-27 -3.47284936e-10] [ 1.17442349e-09 3.13465314e-27 3.47284936e-10]] stress = [ 4.70561353e-10 -1.64562978e-10 4.61844881e-11 3.65950162e-26 -9.53213467e-11 -2.54199045e-28] energy per atom = -13.441302584974116 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3C5_mC20_12_i_ai_c2i, while relaxed is A2B3C5_hR10_166_c_ac_b2c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.