element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6143', '1.2117331', '1.0891793', '0.33631896', '0.77264968', '0.38291915', '0.58163385'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.77264968 0.38291915 0.58163385] [0. 0.33631896 0.25 ]] spacegroup = 60 cell = [[4.6143, 0, 0], [0, 5.5913, 0], [0, 0, 5.0258]] ========================================= Step Time Energy fmax BFGS: 0 17:58:19 -33.567243 45.7937 BFGS: 1 17:58:19 -43.431326 41.7472 BFGS: 2 17:58:19 -49.492171 35.5339 BFGS: 3 17:58:19 -54.705670 33.1724 BFGS: 4 17:58:19 -61.397885 28.4272 BFGS: 5 17:58:19 -68.722321 23.5132 BFGS: 6 17:58:19 -74.882372 19.3924 BFGS: 7 17:58:19 -80.438514 15.7186 BFGS: 8 17:58:19 -85.567569 12.3667 BFGS: 9 17:58:19 -90.333903 10.4539 BFGS: 10 17:58:19 -94.766793 9.9996 BFGS: 11 17:58:19 -98.888111 9.5022 BFGS: 12 17:58:19 -102.723980 9.0017 BFGS: 13 17:58:19 -106.311052 8.5376 BFGS: 14 17:58:19 -109.698593 8.1509 BFGS: 15 17:58:19 -112.949066 7.8846 BFGS: 16 17:58:19 -116.139615 7.8074 BFGS: 17 17:58:19 -119.358766 8.8910 BFGS: 18 17:58:19 -122.729656 10.7764 BFGS: 19 17:58:19 -126.445313 12.6676 BFGS: 20 17:58:19 -130.654737 14.1715 BFGS: 21 17:58:19 -134.889574 14.0576 BFGS: 22 17:58:19 -136.383560 10.3057 BFGS: 23 17:58:19 -137.470106 11.9623 BFGS: 24 17:58:19 -137.965868 11.6842 BFGS: 25 17:58:19 -138.436754 11.0512 BFGS: 26 17:58:19 -138.906313 10.5258 BFGS: 27 17:58:19 -139.369032 10.1339 BFGS: 28 17:58:20 -139.829879 9.8066 BFGS: 29 17:58:20 -140.287862 9.5075 BFGS: 30 17:58:20 -140.741199 9.2155 BFGS: 31 17:58:20 -141.188775 8.9187 BFGS: 32 17:58:20 -141.630430 8.6111 BFGS: 33 17:58:20 -142.067235 8.2876 BFGS: 34 17:58:20 -142.499125 7.9520 BFGS: 35 17:58:20 -142.927709 7.6334 BFGS: 36 17:58:20 -143.354000 7.4467 BFGS: 37 17:58:20 -143.779398 7.2501 BFGS: 38 17:58:20 -144.205571 7.0440 BFGS: 39 17:58:20 -144.633710 6.8392 BFGS: 40 17:58:20 -145.064878 6.6501 BFGS: 41 17:58:20 -145.499833 6.4541 BFGS: 42 17:58:20 -145.939140 6.2525 BFGS: 43 17:58:20 -146.382964 6.0461 BFGS: 44 17:58:20 -146.831155 5.8358 BFGS: 45 17:58:20 -147.283203 5.6223 BFGS: 46 17:58:20 -147.738266 5.4059 BFGS: 47 17:58:20 -148.195462 5.1895 BFGS: 48 17:58:20 -148.651654 5.0915 BFGS: 49 17:58:20 -149.105668 5.1397 BFGS: 50 17:58:20 -149.556872 5.1569 BFGS: 51 17:58:20 -150.001120 5.1400 BFGS: 52 17:58:20 -150.437668 5.0897 BFGS: 53 17:58:20 -150.863239 5.0003 BFGS: 54 17:58:20 -151.274266 4.8710 BFGS: 55 17:58:20 -151.668938 4.7064 BFGS: 56 17:58:20 -152.043965 4.5045 BFGS: 57 17:58:20 -152.397747 4.2676 BFGS: 58 17:58:20 -152.728223 4.0066 BFGS: 59 17:58:20 -153.034227 3.7248 BFGS: 60 17:58:20 -153.316466 3.4272 BFGS: 61 17:58:20 -153.575277 3.1220 BFGS: 62 17:58:20 -153.812253 2.8180 BFGS: 63 17:58:20 -154.029113 2.5253 BFGS: 64 17:58:20 -154.228720 2.2538 BFGS: 65 17:58:20 -154.414107 2.1882 BFGS: 66 17:58:20 -154.588684 2.2337 BFGS: 67 17:58:20 -154.755973 2.2659 BFGS: 68 17:58:20 -154.918110 2.3050 BFGS: 69 17:58:20 -155.077454 2.3589 BFGS: 70 17:58:20 -155.236557 2.6702 BFGS: 71 17:58:20 -155.394922 2.9939 BFGS: 72 17:58:20 -155.552854 3.3242 BFGS: 73 17:58:20 -155.710084 3.6594 BFGS: 74 17:58:21 -155.866260 4.0075 BFGS: 75 17:58:21 -156.021154 4.3580 BFGS: 76 17:58:21 -156.174590 4.7164 BFGS: 77 17:58:21 -156.324717 5.0897 BFGS: 78 17:58:21 -156.470985 5.4777 BFGS: 79 17:58:21 -156.612943 5.8882 BFGS: 80 17:58:21 -156.754627 6.3125 BFGS: 81 17:58:21 -156.896436 6.7585 BFGS: 82 17:58:21 -157.056808 7.1853 BFGS: 83 17:58:21 -157.221443 7.6329 BFGS: 84 17:58:21 -157.417705 8.0218 BFGS: 85 17:58:21 -157.627346 8.5481 BFGS: 86 17:58:21 -157.841133 9.0506 BFGS: 87 17:58:21 -158.037957 9.5013 BFGS: 88 17:58:21 -158.230097 9.8868 BFGS: 89 17:58:21 -158.431490 10.2288 BFGS: 90 17:58:21 -158.633660 10.5198 BFGS: 91 17:58:21 -158.853430 10.7779 BFGS: 92 17:58:21 -159.076111 10.9687 BFGS: 93 17:58:21 -159.323473 11.1176 BFGS: 94 17:58:21 -159.583109 11.2013 BFGS: 95 17:58:21 -159.872716 11.2452 BFGS: 96 17:58:21 -160.170231 11.2206 BFGS: 97 17:58:21 -160.511975 11.1691 BFGS: 98 17:58:21 -160.832994 11.0358 BFGS: 99 17:58:21 -161.244995 10.9250 BFGS: 100 17:58:21 -161.580329 10.6268 BFGS: 101 17:58:21 -162.103716 10.3492 BFGS: 102 17:58:21 -162.498477 9.9249 BFGS: 103 17:58:21 -162.906159 9.3751 BFGS: 104 17:58:21 -163.346279 8.8401 BFGS: 105 17:58:21 -163.738246 8.2820 BFGS: 106 17:58:21 -164.178458 7.7174 BFGS: 107 17:58:21 -164.560149 7.7853 BFGS: 108 17:58:21 -165.022135 8.2729 BFGS: 109 17:58:21 -165.380426 8.7161 BFGS: 110 17:58:21 -165.892453 9.2252 BFGS: 111 17:58:21 -166.296012 9.7230 BFGS: 112 17:58:21 -166.829264 10.3077 BFGS: 113 17:58:21 -167.285121 10.8681 BFGS: 114 17:58:21 -167.845938 11.3908 BFGS: 115 17:58:22 -168.352008 11.9734 BFGS: 116 17:58:22 -168.789107 12.4550 BFGS: 117 17:58:22 -169.204194 12.8942 BFGS: 118 17:58:22 -169.601764 13.2761 BFGS: 119 17:58:22 -169.984679 13.6405 BFGS: 120 17:58:22 -170.374840 13.8990 BFGS: 121 17:58:22 -170.769275 14.2272 BFGS: 122 17:58:22 -171.191947 14.2630 BFGS: 123 17:58:22 -171.728874 14.3160 BFGS: 124 17:58:22 -172.325856 14.3354 BFGS: 125 17:58:22 -172.966190 14.3183 BFGS: 126 17:58:22 -173.638774 14.2617 BFGS: 127 17:58:22 -174.335167 14.1619 BFGS: 128 17:58:22 -175.045212 14.0315 BFGS: 129 17:58:22 -175.768029 13.8379 BFGS: 130 17:58:22 -176.492585 13.5918 BFGS: 131 17:58:22 -177.212496 13.2924 BFGS: 132 17:58:22 -177.917941 12.9524 BFGS: 133 17:58:22 -178.610228 12.5605 BFGS: 134 17:58:22 -179.259236 12.1250 BFGS: 135 17:58:22 -179.825864 11.6901 BFGS: 136 17:58:22 -180.347304 11.2601 BFGS: 137 17:58:22 -180.826447 10.8237 BFGS: 138 17:58:22 -181.264867 10.3926 BFGS: 139 17:58:22 -181.669131 10.0053 BFGS: 140 17:58:22 -182.046509 9.5858 BFGS: 141 17:58:22 -182.401706 9.1750 BFGS: 142 17:58:22 -182.736434 8.8083 BFGS: 143 17:58:22 -183.060316 8.4035 BFGS: 144 17:58:22 -183.366649 7.9875 BFGS: 145 17:58:22 -183.663661 7.5606 BFGS: 146 17:58:22 -183.949655 7.1203 BFGS: 147 17:58:22 -184.235279 6.6493 BFGS: 148 17:58:22 -184.515377 6.1781 BFGS: 149 17:58:22 -184.792505 5.6344 BFGS: 150 17:58:22 -185.062932 5.2423 BFGS: 151 17:58:22 -185.327510 5.0977 BFGS: 152 17:58:22 -185.585240 4.9177 BFGS: 153 17:58:23 -185.833492 4.6945 BFGS: 154 17:58:23 -186.067604 4.4139 BFGS: 155 17:58:23 -186.279972 4.0649 BFGS: 156 17:58:23 -186.464003 3.6291 BFGS: 157 17:58:23 -186.611466 3.1062 BFGS: 158 17:58:23 -186.722706 2.4665 BFGS: 159 17:58:23 -186.801143 3.1664 BFGS: 160 17:58:23 -186.858781 3.3755 BFGS: 161 17:58:23 -186.925769 2.7477 BFGS: 162 17:58:23 -186.982946 1.6659 BFGS: 163 17:58:23 -187.022753 0.4907 BFGS: 164 17:58:23 -187.037921 0.5571 BFGS: 165 17:58:23 -187.041837 0.7250 BFGS: 166 17:58:23 -187.047088 0.7241 BFGS: 167 17:58:23 -187.051264 0.3627 BFGS: 168 17:58:23 -187.052867 0.2550 BFGS: 169 17:58:23 -187.053655 0.2434 BFGS: 170 17:58:23 -187.054061 0.2290 BFGS: 171 17:58:23 -187.057972 0.1854 BFGS: 172 17:58:23 -187.058634 0.0783 BFGS: 173 17:58:23 -187.058769 0.0548 BFGS: 174 17:58:23 -187.058784 0.0471 BFGS: 175 17:58:23 -187.058808 0.0298 BFGS: 176 17:58:23 -187.058827 0.0129 BFGS: 177 17:58:23 -187.058835 0.0054 BFGS: 178 17:58:23 -187.058836 0.0011 BFGS: 179 17:58:23 -187.058836 0.0001 BFGS: 180 17:58:23 -187.058836 0.0000 BFGS: 181 17:58:23 -187.058836 0.0000 BFGS: 182 17:58:23 -187.058836 0.0000 BFGS: 183 17:58:23 -187.058836 0.0000 BFGS: 184 17:58:23 -187.058836 0.0000 Minimization converged after 184 steps. Maximum force component: 9.17685194016236e-09 eV/Angstrom Maximum stress component: 5.953020419915922e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 4.01400010e-12 5.07478893e-12] [2.50000000e-01 5.00000000e-01 1.00000000e+00] [2.50000000e-01 4.01399802e-12 5.00000000e-01] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 1.00000000e+00 1.00000000e+00] [7.50000000e-01 5.00000000e-01 5.07477889e-12] [7.50000000e-01 1.00000000e+00 5.00000000e-01] [1.12456027e-32 2.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [0.00000000e+00 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[2.7501529359640755, -1.33022079042665e-35, 0.0], [-1.4987415058883447e-35, 5.8765632124438865, 0.0], [0.0, 0.0, 5.876563212657559]]) forces = [[-9.17685194e-09 3.15510848e-09 -3.98681634e-09] [ 9.17685194e-09 -3.15510848e-09 -3.98681634e-09] [ 9.17685194e-09 3.15510848e-09 3.98681634e-09] [-9.17685194e-09 -3.15510848e-09 3.98681634e-09] [ 9.17685194e-09 -3.15510848e-09 3.98681634e-09] [-9.17685194e-09 3.15510848e-09 3.98681634e-09] [-9.17685194e-09 -3.15510848e-09 -3.98681634e-09] [ 9.17685194e-09 3.15510848e-09 -3.98681634e-09] [-8.47623944e-45 3.32353222e-09 -9.27158195e-30] [ 8.13558050e-31 -3.32353222e-09 0.00000000e+00] [ 8.47623944e-45 -3.32353222e-09 9.27158195e-30] [-8.47623944e-45 3.32353222e-09 0.00000000e+00]] stress = [ 3.20514754e-10 -5.95302042e-10 -5.39896316e-10 0.00000000e+00 0.00000000e+00 1.22028194e-32] energy per atom = -15.588236331630599 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP12_60_d_c, while relaxed is A2B_tI6_139_d_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.