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 16:31:45 -33.567243 45.793654 BFGS: 1 16:31:46 -43.431326 41.747212 BFGS: 2 16:31:46 -49.492171 35.533873 BFGS: 3 16:31:47 -54.705670 33.172392 BFGS: 4 16:31:47 -61.397885 28.427210 BFGS: 5 16:31:48 -68.722321 23.513219 BFGS: 6 16:31:48 -74.882372 19.392442 BFGS: 7 16:31:49 -80.438514 15.718568 BFGS: 8 16:31:49 -85.567569 12.366738 BFGS: 9 16:31:49 -90.333903 10.453887 BFGS: 10 16:31:49 -94.766793 9.999616 BFGS: 11 16:31:50 -98.888111 9.502195 BFGS: 12 16:31:50 -102.723980 9.001739 BFGS: 13 16:31:50 -106.311052 8.537614 BFGS: 14 16:31:51 -109.698593 8.150949 BFGS: 15 16:31:52 -112.949066 7.884629 BFGS: 16 16:31:52 -116.139615 7.807420 BFGS: 17 16:31:53 -119.358766 8.890950 BFGS: 18 16:31:54 -122.729656 10.776425 BFGS: 19 16:31:54 -126.445313 12.667630 BFGS: 20 16:31:55 -130.654737 14.171528 BFGS: 21 16:31:56 -134.889574 14.057608 BFGS: 22 16:31:56 -136.383560 10.305654 BFGS: 23 16:31:57 -137.470106 11.962304 BFGS: 24 16:31:58 -137.965868 11.684155 BFGS: 25 16:31:58 -138.436754 11.051229 BFGS: 26 16:31:59 -138.906313 10.525770 BFGS: 27 16:32:00 -139.369032 10.133904 BFGS: 28 16:32:00 -139.829879 9.806645 BFGS: 29 16:32:01 -140.287862 9.507483 BFGS: 30 16:32:01 -140.741199 9.215537 BFGS: 31 16:32:01 -141.188775 8.918717 BFGS: 32 16:32:02 -141.630430 8.611065 BFGS: 33 16:32:03 -142.067235 8.287630 BFGS: 34 16:32:04 -142.499125 7.951989 BFGS: 35 16:32:05 -142.927709 7.633429 BFGS: 36 16:32:05 -143.354000 7.446703 BFGS: 37 16:32:05 -143.779398 7.250070 BFGS: 38 16:32:06 -144.205571 7.044038 BFGS: 39 16:32:06 -144.633710 6.839218 BFGS: 40 16:32:07 -145.064878 6.650144 BFGS: 41 16:32:07 -145.499833 6.454124 BFGS: 42 16:32:08 -145.939140 6.252451 BFGS: 43 16:32:08 -146.382964 6.046059 BFGS: 44 16:32:09 -146.831155 5.835812 BFGS: 45 16:32:09 -147.283203 5.622311 BFGS: 46 16:32:10 -147.738266 5.405912 BFGS: 47 16:32:10 -148.195462 5.189496 BFGS: 48 16:32:11 -148.651654 5.091479 BFGS: 49 16:32:12 -149.105668 5.139728 BFGS: 50 16:32:12 -149.556872 5.156942 BFGS: 51 16:32:13 -150.001120 5.140011 BFGS: 52 16:32:13 -150.437668 5.089713 BFGS: 53 16:32:14 -150.863239 5.000265 BFGS: 54 16:32:14 -151.274266 4.871020 BFGS: 55 16:32:14 -151.668938 4.706419 BFGS: 56 16:32:15 -152.043965 4.504531 BFGS: 57 16:32:16 -152.397747 4.267586 BFGS: 58 16:32:16 -152.728223 4.006557 BFGS: 59 16:32:17 -153.034227 3.724790 BFGS: 60 16:32:18 -153.316466 3.427184 BFGS: 61 16:32:18 -153.575277 3.122041 BFGS: 62 16:32:19 -153.812253 2.817959 BFGS: 63 16:32:20 -154.029113 2.525257 BFGS: 64 16:32:20 -154.228720 2.253781 BFGS: 65 16:32:21 -154.414107 2.188190 BFGS: 66 16:32:22 -154.588684 2.233719 BFGS: 67 16:32:23 -154.755973 2.265928 BFGS: 68 16:32:23 -154.918110 2.304986 BFGS: 69 16:32:24 -155.077454 2.358926 BFGS: 70 16:32:24 -155.236557 2.670226 BFGS: 71 16:32:25 -155.394922 2.993889 BFGS: 72 16:32:26 -155.552854 3.324180 BFGS: 73 16:32:26 -155.710084 3.659362 BFGS: 74 16:32:26 -155.866260 4.007533 BFGS: 75 16:32:27 -156.021154 4.358039 BFGS: 76 16:32:28 -156.174590 4.716398 BFGS: 77 16:32:28 -156.324717 5.089709 BFGS: 78 16:32:29 -156.470985 5.477706 BFGS: 79 16:32:30 -156.612943 5.888164 BFGS: 80 16:32:31 -156.754627 6.312498 BFGS: 81 16:32:31 -156.896436 6.758541 BFGS: 82 16:32:32 -157.056808 7.185297 BFGS: 83 16:32:33 -157.221443 7.632874 BFGS: 84 16:32:33 -157.417705 8.021777 BFGS: 85 16:32:34 -157.627346 8.548112 BFGS: 86 16:32:34 -157.841133 9.050600 BFGS: 87 16:32:34 -158.037957 9.501275 BFGS: 88 16:32:35 -158.230097 9.886810 BFGS: 89 16:32:36 -158.431490 10.228751 BFGS: 90 16:32:36 -158.633660 10.519789 BFGS: 91 16:32:37 -158.853430 10.777856 BFGS: 92 16:32:37 -159.076111 10.968658 BFGS: 93 16:32:38 -159.323473 11.117581 BFGS: 94 16:32:39 -159.583109 11.201323 BFGS: 95 16:32:39 -159.872716 11.245154 BFGS: 96 16:32:40 -160.170231 11.220550 BFGS: 97 16:32:40 -160.511975 11.169124 BFGS: 98 16:32:41 -160.832994 11.035772 BFGS: 99 16:32:42 -161.244995 10.925014 BFGS: 100 16:32:42 -161.580329 10.626777 BFGS: 101 16:32:43 -162.103716 10.349222 BFGS: 102 16:32:43 -162.498477 9.924864 BFGS: 103 16:32:43 -162.906159 9.375099 BFGS: 104 16:32:44 -163.346279 8.840117 BFGS: 105 16:32:44 -163.738246 8.282004 BFGS: 106 16:32:45 -164.178458 7.717443 BFGS: 107 16:32:45 -164.560149 7.785306 BFGS: 108 16:32:46 -165.022135 8.272929 BFGS: 109 16:32:46 -165.380426 8.716057 BFGS: 110 16:32:46 -165.892453 9.225198 BFGS: 111 16:32:47 -166.296012 9.723013 BFGS: 112 16:32:47 -166.829264 10.307736 BFGS: 113 16:32:48 -167.285121 10.868110 BFGS: 114 16:32:48 -167.845939 11.390833 BFGS: 115 16:32:48 -168.352008 11.973417 BFGS: 116 16:32:49 -168.789107 12.454985 BFGS: 117 16:32:49 -169.204194 12.894208 BFGS: 118 16:32:50 -169.601764 13.276118 BFGS: 119 16:32:50 -169.984679 13.640520 BFGS: 120 16:32:50 -170.374841 13.899027 BFGS: 121 16:32:51 -170.769282 14.227186 BFGS: 122 16:32:51 -171.191935 14.263010 BFGS: 123 16:32:51 -171.728836 14.316017 BFGS: 124 16:32:51 -172.325780 14.335531 BFGS: 125 16:32:52 -172.966073 14.318498 BFGS: 126 16:32:52 -173.638617 14.261924 BFGS: 127 16:32:52 -174.334972 14.162199 BFGS: 128 16:32:52 -175.044979 14.031930 BFGS: 129 16:32:52 -175.767761 13.838475 BFGS: 130 16:32:52 -176.492276 13.592559 BFGS: 131 16:32:52 -177.212135 13.293400 BFGS: 132 16:32:52 -177.917507 12.953789 BFGS: 133 16:32:53 -178.609697 12.562385 BFGS: 134 16:32:53 -179.257487 12.128220 BFGS: 135 16:32:53 -179.823012 11.694902 BFGS: 136 16:32:53 -180.343427 11.266725 BFGS: 137 16:32:54 -180.821641 10.832331 BFGS: 138 16:32:54 -181.259233 10.403234 BFGS: 139 16:32:55 -181.662756 10.018099 BFGS: 140 16:32:55 -182.039493 9.600834 BFGS: 141 16:32:56 -182.394125 9.192249 BFGS: 142 16:32:56 -182.728354 8.827781 BFGS: 143 16:32:56 -183.051828 8.425320 BFGS: 144 16:32:57 -183.357838 8.011728 BFGS: 145 16:32:57 -183.654610 7.587270 BFGS: 146 16:32:57 -183.940449 7.149304 BFGS: 147 16:32:58 -184.226003 6.680882 BFGS: 148 16:32:58 -184.506117 6.197615 BFGS: 149 16:32:59 -184.783014 5.672063 BFGS: 150 16:32:59 -185.054656 5.240524 BFGS: 151 16:32:59 -185.319538 5.097663 BFGS: 152 16:33:00 -185.578026 4.918815 BFGS: 153 16:33:00 -185.827025 4.697829 BFGS: 154 16:33:01 -186.062326 4.419025 BFGS: 155 16:33:01 -186.275942 4.072577 BFGS: 156 16:33:02 -186.461451 3.638406 BFGS: 157 16:33:02 -186.610125 3.117634 BFGS: 158 16:33:03 -186.722338 2.478118 BFGS: 159 16:33:03 -186.801031 3.150319 BFGS: 160 16:33:04 -186.858633 3.373242 BFGS: 161 16:33:05 -186.924779 2.762603 BFGS: 162 16:33:05 -186.982082 1.683580 BFGS: 163 16:33:05 -187.022369 0.493412 BFGS: 164 16:33:05 -187.037777 0.561158 BFGS: 165 16:33:05 -187.041757 0.731823 BFGS: 166 16:33:05 -187.047227 0.729604 BFGS: 167 16:33:05 -187.051308 0.376842 BFGS: 168 16:33:05 -187.052996 0.257988 BFGS: 169 16:33:05 -187.053797 0.243713 BFGS: 170 16:33:05 -187.054255 0.226664 BFGS: 171 16:33:05 -187.056735 0.349214 BFGS: 172 16:33:05 -187.057642 0.296857 BFGS: 173 16:33:05 -187.058569 0.101792 BFGS: 174 16:33:05 -187.058695 0.078531 BFGS: 175 16:33:05 -187.058733 0.065214 BFGS: 176 16:33:06 -187.058769 0.046015 BFGS: 177 16:33:07 -187.058813 0.024809 BFGS: 178 16:33:07 -187.058832 0.012237 BFGS: 179 16:33:08 -187.058836 0.002125 BFGS: 180 16:33:09 -187.058836 0.000331 BFGS: 181 16:33:09 -187.058836 0.000017 BFGS: 182 16:33:10 -187.058836 0.000002 BFGS: 183 16:33:10 -187.058836 0.000000 BFGS: 184 16:33:11 -187.058836 0.000000 BFGS: 185 16:33:11 -187.058836 0.000000 BFGS: 186 16:33:12 -187.058836 0.000000 Minimization converged after 186 steps. Maximum force component: 5.177097914184663e-09 eV/Angstrom Maximum stress component: 1.4144313996914253e-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 1.92974226e-12 2.09634745e-12] [2.50000000e-01 5.00000000e-01 1.00000000e+00] [2.50000000e-01 1.92974014e-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 2.09634730e-12] [7.50000000e-01 1.00000000e+00 5.00000000e-01] [0.00000000e+00 2.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [1.54283060e-33 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[2.750152935937685, -5.084027788211755e-35, 0.0], [-1.471891402359069e-36, 5.876563212575056, 0.0], [0.0, 0.0, 5.876563212657284]]) forces = [[-5.17709791e-09 1.51650374e-09 -1.64709775e-09] [ 5.17709791e-09 -1.51650374e-09 -1.64709775e-09] [ 5.17709791e-09 1.51650374e-09 1.64709775e-09] [-5.17709791e-09 -1.51650374e-09 1.64709775e-09] [ 5.17709791e-09 -1.51650374e-09 1.64709775e-09] [-5.17709791e-09 1.51650374e-09 1.64709775e-09] [-5.17709791e-09 -1.51650374e-09 -1.64709775e-09] [ 5.17709791e-09 1.51650374e-09 -1.64709775e-09] [ 8.67795254e-30 2.49967981e-10 0.00000000e+00] [ 6.26089959e-47 -2.49967981e-10 0.00000000e+00] [-8.67795254e-30 -2.49967981e-10 0.00000000e+00] [-6.26089959e-47 2.49967981e-10 0.00000000e+00]] stress = [-5.33645754e-11 -1.41443140e-10 -1.20121325e-10 0.00000000e+00 0.00000000e+00 6.10140971e-33] energy per atom = -15.588236331630638 =============================================== 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.