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 11:54:15 -33.567243 45.793654 BFGS: 1 11:54:15 -43.431326 41.747212 BFGS: 2 11:54:16 -49.492171 35.533873 BFGS: 3 11:54:16 -54.705670 33.172392 BFGS: 4 11:54:16 -61.397885 28.427210 BFGS: 5 11:54:17 -68.722321 23.513219 BFGS: 6 11:54:17 -74.882372 19.392442 BFGS: 7 11:54:18 -80.438514 15.718568 BFGS: 8 11:54:18 -85.567569 12.366738 BFGS: 9 11:54:18 -90.333903 10.453887 BFGS: 10 11:54:19 -94.766793 9.999616 BFGS: 11 11:54:19 -98.888111 9.502195 BFGS: 12 11:54:19 -102.723980 9.001739 BFGS: 13 11:54:20 -106.311052 8.537614 BFGS: 14 11:54:20 -109.698593 8.150949 BFGS: 15 11:54:21 -112.949066 7.884629 BFGS: 16 11:54:21 -116.139615 7.807420 BFGS: 17 11:54:21 -119.358766 8.890950 BFGS: 18 11:54:22 -122.729656 10.776425 BFGS: 19 11:54:22 -126.445313 12.667630 BFGS: 20 11:54:23 -130.654737 14.171528 BFGS: 21 11:54:23 -134.889574 14.057608 BFGS: 22 11:54:23 -136.383560 10.305654 BFGS: 23 11:54:24 -137.470106 11.962304 BFGS: 24 11:54:24 -137.965868 11.684155 BFGS: 25 11:54:25 -138.436754 11.051229 BFGS: 26 11:54:25 -138.906313 10.525770 BFGS: 27 11:54:25 -139.369032 10.133904 BFGS: 28 11:54:26 -139.829879 9.806645 BFGS: 29 11:54:26 -140.287862 9.507483 BFGS: 30 11:54:27 -140.741199 9.215537 BFGS: 31 11:54:27 -141.188775 8.918717 BFGS: 32 11:54:27 -141.630430 8.611065 BFGS: 33 11:54:28 -142.067235 8.287630 BFGS: 34 11:54:28 -142.499125 7.951989 BFGS: 35 11:54:29 -142.927709 7.633429 BFGS: 36 11:54:29 -143.354000 7.446703 BFGS: 37 11:54:29 -143.779398 7.250070 BFGS: 38 11:54:30 -144.205571 7.044038 BFGS: 39 11:54:30 -144.633710 6.839218 BFGS: 40 11:54:31 -145.064878 6.650144 BFGS: 41 11:54:31 -145.499833 6.454124 BFGS: 42 11:54:32 -145.939140 6.252451 BFGS: 43 11:54:32 -146.382964 6.046059 BFGS: 44 11:54:32 -146.831155 5.835812 BFGS: 45 11:54:33 -147.283203 5.622311 BFGS: 46 11:54:33 -147.738266 5.405912 BFGS: 47 11:54:34 -148.195462 5.189496 BFGS: 48 11:54:34 -148.651654 5.091479 BFGS: 49 11:54:35 -149.105668 5.139728 BFGS: 50 11:54:35 -149.556872 5.156942 BFGS: 51 11:54:36 -150.001120 5.140011 BFGS: 52 11:54:36 -150.437668 5.089713 BFGS: 53 11:54:37 -150.863239 5.000265 BFGS: 54 11:54:37 -151.274266 4.871020 BFGS: 55 11:54:37 -151.668938 4.706419 BFGS: 56 11:54:38 -152.043965 4.504531 BFGS: 57 11:54:38 -152.397747 4.267586 BFGS: 58 11:54:39 -152.728223 4.006557 BFGS: 59 11:54:39 -153.034227 3.724790 BFGS: 60 11:54:39 -153.316466 3.427184 BFGS: 61 11:54:40 -153.575277 3.122041 BFGS: 62 11:54:40 -153.812253 2.817959 BFGS: 63 11:54:41 -154.029113 2.525257 BFGS: 64 11:54:41 -154.228720 2.253781 BFGS: 65 11:54:41 -154.414107 2.188190 BFGS: 66 11:54:42 -154.588684 2.233719 BFGS: 67 11:54:42 -154.755973 2.265928 BFGS: 68 11:54:42 -154.918110 2.304986 BFGS: 69 11:54:43 -155.077454 2.358926 BFGS: 70 11:54:43 -155.236557 2.670226 BFGS: 71 11:54:44 -155.394922 2.993889 BFGS: 72 11:54:44 -155.552854 3.324180 BFGS: 73 11:54:44 -155.710084 3.659362 BFGS: 74 11:54:45 -155.866260 4.007533 BFGS: 75 11:54:45 -156.021154 4.358039 BFGS: 76 11:54:46 -156.174590 4.716398 BFGS: 77 11:54:46 -156.324717 5.089709 BFGS: 78 11:54:46 -156.470985 5.477706 BFGS: 79 11:54:47 -156.612943 5.888164 BFGS: 80 11:54:47 -156.754627 6.312498 BFGS: 81 11:54:48 -156.896436 6.758541 BFGS: 82 11:54:48 -157.056808 7.185297 BFGS: 83 11:54:48 -157.221443 7.632874 BFGS: 84 11:54:49 -157.417705 8.021777 BFGS: 85 11:54:49 -157.627346 8.548112 BFGS: 86 11:54:50 -157.841133 9.050600 BFGS: 87 11:54:50 -158.037957 9.501275 BFGS: 88 11:54:51 -158.230097 9.886810 BFGS: 89 11:54:51 -158.431490 10.228751 BFGS: 90 11:54:51 -158.633660 10.519789 BFGS: 91 11:54:52 -158.853430 10.777856 BFGS: 92 11:54:52 -159.076111 10.968658 BFGS: 93 11:54:53 -159.323473 11.117581 BFGS: 94 11:54:53 -159.583109 11.201323 BFGS: 95 11:54:53 -159.872716 11.245154 BFGS: 96 11:54:54 -160.170231 11.220550 BFGS: 97 11:54:54 -160.511975 11.169124 BFGS: 98 11:54:54 -160.832994 11.035772 BFGS: 99 11:54:55 -161.244995 10.925014 BFGS: 100 11:54:55 -161.580329 10.626778 BFGS: 101 11:54:56 -162.103716 10.349222 BFGS: 102 11:54:56 -162.498477 9.924864 BFGS: 103 11:54:56 -162.906159 9.375099 BFGS: 104 11:54:57 -163.346279 8.840117 BFGS: 105 11:54:57 -163.738246 8.282004 BFGS: 106 11:54:58 -164.178458 7.717443 BFGS: 107 11:54:58 -164.560149 7.785306 BFGS: 108 11:54:58 -165.022135 8.272929 BFGS: 109 11:54:59 -165.380426 8.716057 BFGS: 110 11:54:59 -165.892453 9.225198 BFGS: 111 11:55:00 -166.296012 9.723013 BFGS: 112 11:55:00 -166.829264 10.307736 BFGS: 113 11:55:00 -167.285121 10.868110 BFGS: 114 11:55:01 -167.845938 11.390833 BFGS: 115 11:55:01 -168.352008 11.973416 BFGS: 116 11:55:02 -168.789107 12.454985 BFGS: 117 11:55:02 -169.204194 12.894208 BFGS: 118 11:55:02 -169.601764 13.276118 BFGS: 119 11:55:03 -169.984679 13.640519 BFGS: 120 11:55:03 -170.374840 13.899029 BFGS: 121 11:55:04 -170.769275 14.227189 BFGS: 122 11:55:04 -171.191947 14.262984 BFGS: 123 11:55:04 -171.728874 14.315955 BFGS: 124 11:55:05 -172.325856 14.335425 BFGS: 125 11:55:05 -172.966190 14.318340 BFGS: 126 11:55:06 -173.638774 14.261703 BFGS: 127 11:55:06 -174.335167 14.161896 BFGS: 128 11:55:06 -175.045212 14.031518 BFGS: 129 11:55:07 -175.768029 13.837916 BFGS: 130 11:55:07 -176.492585 13.591799 BFGS: 131 11:55:08 -177.212496 13.292372 BFGS: 132 11:55:08 -177.917941 12.952406 BFGS: 133 11:55:09 -178.610228 12.560535 BFGS: 134 11:55:09 -179.259236 12.124970 BFGS: 135 11:55:09 -179.825864 11.690060 BFGS: 136 11:55:10 -180.347304 11.260081 BFGS: 137 11:55:10 -180.826447 10.823722 BFGS: 138 11:55:11 -181.264867 10.392559 BFGS: 139 11:55:11 -181.669131 10.005292 BFGS: 140 11:55:12 -182.046509 9.585825 BFGS: 141 11:55:12 -182.401706 9.174992 BFGS: 142 11:55:13 -182.736434 8.808281 BFGS: 143 11:55:13 -183.060316 8.403464 BFGS: 144 11:55:13 -183.366649 7.987502 BFGS: 145 11:55:14 -183.663661 7.560640 BFGS: 146 11:55:14 -183.949655 7.120253 BFGS: 147 11:55:15 -184.235279 6.649295 BFGS: 148 11:55:15 -184.515377 6.178139 BFGS: 149 11:55:16 -184.792505 5.634385 BFGS: 150 11:55:16 -185.062932 5.242327 BFGS: 151 11:55:17 -185.327510 5.097668 BFGS: 152 11:55:17 -185.585240 4.917727 BFGS: 153 11:55:18 -185.833492 4.694510 BFGS: 154 11:55:18 -186.067604 4.413932 BFGS: 155 11:55:19 -186.279972 4.064922 BFGS: 156 11:55:19 -186.464003 3.629104 BFGS: 157 11:55:19 -186.611466 3.106187 BFGS: 158 11:55:20 -186.722706 2.466470 BFGS: 159 11:55:20 -186.801143 3.166448 BFGS: 160 11:55:21 -186.858781 3.375460 BFGS: 161 11:55:21 -186.925769 2.747667 BFGS: 162 11:55:21 -186.982946 1.665944 BFGS: 163 11:55:22 -187.022753 0.490725 BFGS: 164 11:55:22 -187.037921 0.557069 BFGS: 165 11:55:23 -187.041837 0.724959 BFGS: 166 11:55:23 -187.047088 0.724071 BFGS: 167 11:55:24 -187.051264 0.362731 BFGS: 168 11:55:24 -187.052867 0.254963 BFGS: 169 11:55:24 -187.053655 0.243378 BFGS: 170 11:55:25 -187.054061 0.228952 BFGS: 171 11:55:25 -187.057972 0.185388 BFGS: 172 11:55:25 -187.058634 0.078264 BFGS: 173 11:55:26 -187.058769 0.054779 BFGS: 174 11:55:26 -187.058784 0.047136 BFGS: 175 11:55:27 -187.058808 0.029763 BFGS: 176 11:55:27 -187.058827 0.012894 BFGS: 177 11:55:27 -187.058835 0.005438 BFGS: 178 11:55:28 -187.058836 0.001074 BFGS: 179 11:55:28 -187.058836 0.000145 BFGS: 180 11:55:29 -187.058836 0.000008 BFGS: 181 11:55:29 -187.058836 0.000001 BFGS: 182 11:55:29 -187.058836 0.000000 BFGS: 183 11:55:30 -187.058836 0.000000 BFGS: 184 11:55:30 -187.058836 0.000000 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.