element(s): ['O', 'Ti'] AFLOW prototype label: A3B2_oP20_62_3c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9646', '0.36477664', '1.0444592', '0.058557388', '0.12451194', '0.87860013', '0.44670662', '0.20619517', '0.8103059', '0.96855134', '0.68320077', '0.80421105', '0.019597022'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0.05855739 0.25 0.12451194] [0.87860013 0.25 0.44670662] [0.20619517 0.25 0.8103059 ] [0.96855134 0.25 0.68320077] [0.80421105 0.25 0.01959702]] spacegroup = 62 cell = [[7.9646, 0, 0], [0, 2.9053, 0], [0, 0, 8.3187]] ========================================= Step Time Energy fmax BFGS: 0 17:39:51 -213.606273 35.486883 BFGS: 1 17:39:52 -225.664748 15.282524 BFGS: 2 17:39:52 -228.820103 12.572630 BFGS: 3 17:39:52 -231.125016 10.809773 BFGS: 4 17:39:52 -232.943016 9.425568 BFGS: 5 17:39:52 -234.535269 8.235171 BFGS: 6 17:39:52 -236.003301 7.204027 BFGS: 7 17:39:52 -237.458120 6.167539 BFGS: 8 17:39:52 -238.935196 5.155624 BFGS: 9 17:39:52 -240.471394 4.192879 BFGS: 10 17:39:52 -242.097446 3.536951 BFGS: 11 17:39:52 -243.795773 4.552556 BFGS: 12 17:39:53 -245.553204 5.575197 BFGS: 13 17:39:53 -247.207100 6.486191 BFGS: 14 17:39:53 -248.700022 7.242353 BFGS: 15 17:39:53 -250.091733 7.887156 BFGS: 16 17:39:53 -251.431624 8.451197 BFGS: 17 17:39:53 -252.758886 8.952631 BFGS: 18 17:39:53 -254.099555 9.399499 BFGS: 19 17:39:53 -255.378321 9.756530 BFGS: 20 17:39:53 -257.707381 10.221154 BFGS: 21 17:39:53 -260.146684 10.512967 BFGS: 22 17:39:53 -262.799238 10.673401 BFGS: 23 17:39:53 -265.739184 10.738627 BFGS: 24 17:39:53 -269.001945 10.723487 BFGS: 25 17:39:53 -272.674439 10.655739 BFGS: 26 17:39:53 -276.893916 10.600854 BFGS: 27 17:39:53 -281.803472 12.119586 BFGS: 28 17:39:53 -287.334572 12.602450 BFGS: 29 17:39:53 -292.591015 10.163186 BFGS: 30 17:39:53 -295.559537 9.846959 BFGS: 31 17:39:53 -297.403472 9.930299 BFGS: 32 17:39:53 -298.886277 9.910341 BFGS: 33 17:39:53 -300.035073 9.801376 BFGS: 34 17:39:53 -301.035301 9.648480 BFGS: 35 17:39:53 -301.895943 9.451717 BFGS: 36 17:39:54 -302.684571 9.229592 BFGS: 37 17:39:54 -303.382612 8.963717 BFGS: 38 17:39:54 -304.054056 8.690829 BFGS: 39 17:39:54 -304.644969 8.366470 BFGS: 40 17:39:54 -305.241158 8.057858 BFGS: 41 17:39:54 -305.760373 7.695434 BFGS: 42 17:39:54 -306.284667 7.343286 BFGS: 43 17:39:54 -306.756791 6.947810 BFGS: 44 17:39:54 -307.218675 6.556226 BFGS: 45 17:39:54 -307.643168 6.126248 BFGS: 46 17:39:54 -308.049261 5.679904 BFGS: 47 17:39:54 -308.422962 5.204755 BFGS: 48 17:39:54 -308.773323 4.711181 BFGS: 49 17:39:54 -309.090551 4.189941 BFGS: 50 17:39:54 -309.380037 3.642541 BFGS: 51 17:39:54 -309.632463 3.067510 BFGS: 52 17:39:54 -309.852001 2.462105 BFGS: 53 17:39:54 -310.028514 1.965288 BFGS: 54 17:39:54 -310.166303 1.684672 BFGS: 55 17:39:54 -310.252833 1.398821 BFGS: 56 17:39:54 -310.294896 1.123198 BFGS: 57 17:39:54 -310.333241 0.994816 BFGS: 58 17:39:54 -310.416917 0.821277 BFGS: 59 17:39:54 -310.507107 0.708479 BFGS: 60 17:39:54 -310.572387 0.630929 BFGS: 61 17:39:55 -310.621134 0.658135 BFGS: 62 17:39:55 -310.662563 0.815468 BFGS: 63 17:39:55 -310.704556 0.880053 BFGS: 64 17:39:55 -310.749219 0.859136 BFGS: 65 17:39:55 -310.796444 0.783545 BFGS: 66 17:39:55 -310.843071 0.704178 BFGS: 67 17:39:55 -310.890644 0.638623 BFGS: 68 17:39:55 -310.949318 0.575322 BFGS: 69 17:39:55 -311.027589 0.583627 BFGS: 70 17:39:55 -311.133651 0.681878 BFGS: 71 17:39:55 -311.273890 0.812685 BFGS: 72 17:39:55 -311.455361 0.954742 BFGS: 73 17:39:55 -311.683675 1.106134 BFGS: 74 17:39:55 -311.960074 1.272232 BFGS: 75 17:39:55 -312.282601 1.419160 BFGS: 76 17:39:55 -312.649769 1.568126 BFGS: 77 17:39:55 -313.055198 1.697878 BFGS: 78 17:39:55 -313.494364 1.820307 BFGS: 79 17:39:56 -313.962070 2.022651 BFGS: 80 17:39:56 -314.455675 2.233530 BFGS: 81 17:39:56 -314.956807 2.400012 BFGS: 82 17:39:56 -315.463874 2.537466 BFGS: 83 17:39:56 -315.964089 2.621486 BFGS: 84 17:39:56 -316.458372 2.689123 BFGS: 85 17:39:56 -316.930111 2.693918 BFGS: 86 17:39:56 -317.380755 2.668685 BFGS: 87 17:39:56 -317.794017 2.586752 BFGS: 88 17:39:56 -318.151254 2.471535 BFGS: 89 17:39:57 -318.450969 2.305164 BFGS: 90 17:39:58 -318.695879 2.227612 BFGS: 91 17:39:58 -318.908707 2.043514 BFGS: 92 17:39:59 -319.083684 2.034569 BFGS: 93 17:39:59 -319.239379 1.850834 BFGS: 94 17:39:59 -319.372921 1.737420 BFGS: 95 17:40:00 -319.494315 1.560780 BFGS: 96 17:40:00 -319.602867 1.388421 BFGS: 97 17:40:00 -319.702687 1.196797 BFGS: 98 17:40:00 -319.791418 1.191707 BFGS: 99 17:40:01 -319.870940 1.086357 BFGS: 100 17:40:01 -319.936498 0.931418 BFGS: 101 17:40:02 -319.987337 0.663291 BFGS: 102 17:40:02 -320.014490 0.383370 BFGS: 103 17:40:03 -320.019228 0.264186 BFGS: 104 17:40:04 -320.023150 0.139259 BFGS: 105 17:40:04 -320.025232 0.121863 BFGS: 106 17:40:04 -320.026880 0.119018 BFGS: 107 17:40:04 -320.029399 0.115499 BFGS: 108 17:40:04 -320.031331 0.090151 BFGS: 109 17:40:04 -320.032090 0.067424 BFGS: 110 17:40:04 -320.032351 0.033653 BFGS: 111 17:40:04 -320.032430 0.023030 BFGS: 112 17:40:04 -320.032492 0.009401 BFGS: 113 17:40:05 -320.032505 0.012428 BFGS: 114 17:40:05 -320.032511 0.005070 BFGS: 115 17:40:06 -320.032513 0.002744 BFGS: 116 17:40:06 -320.032514 0.001904 BFGS: 117 17:40:06 -320.032514 0.000755 BFGS: 118 17:40:07 -320.032514 0.000228 BFGS: 119 17:40:07 -320.032514 0.000096 BFGS: 120 17:40:08 -320.032514 0.000069 BFGS: 121 17:40:08 -320.032514 0.000035 BFGS: 122 17:40:09 -320.032514 0.000008 BFGS: 123 17:40:09 -320.032514 0.000002 BFGS: 124 17:40:09 -320.032514 0.000001 BFGS: 125 17:40:09 -320.032514 0.000000 BFGS: 126 17:40:09 -320.032514 0.000000 BFGS: 127 17:40:09 -320.032514 0.000000 BFGS: 128 17:40:09 -320.032514 0.000000 Minimization converged after 128 steps. Maximum force component: 8.652617401787516e-09 eV/Angstrom Maximum stress component: 2.3171114863286607e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.20308635 0.25 0.17818668] [0.29691365 0.75 0.67818668] [0.79691365 0.75 0.82181332] [0.70308635 0.25 0.32181332] [0.84695689 0.25 0.37682295] [0.65304311 0.75 0.87682295] [0.15304311 0.75 0.62317705] [0.34695689 0.25 0.12317705] [0.20964683 0.25 0.69045242] [0.29035317 0.75 0.19045242] [0.79035317 0.75 0.30954758] [0.70964683 0.25 0.80954758] [0.9487203 0.25 0.66680689] [0.5512797 0.75 0.16680689] [0.0512797 0.75 0.33319311] [0.4487203 0.25 0.83319311] [0.84499685 0.25 0.06196314] [0.65500315 0.75 0.56196314] [0.15500315 0.75 0.93803686] [0.34499685 0.25 0.43803686]] cellpar = Cell([[8.463796370862704, 2.1720122111131292e-35, 0.0], [-1.6173505283300237e-35, 2.8094530221213385, 0.0], [0.0, 0.0, 7.201422764179583]]) forces = [[ 1.43978831e-09 -2.21626765e-30 3.12578133e-09] [-1.43978831e-09 -3.69484052e-45 3.12578133e-09] [-1.43978831e-09 2.21626765e-30 -3.12578133e-09] [ 1.43978831e-09 3.69484052e-45 -3.12578133e-09] [-1.48142041e-09 -3.80167844e-45 -1.41612599e-09] [ 1.48142041e-09 3.80167844e-45 -1.41612599e-09] [ 1.48142041e-09 -1.38516728e-31 1.41612599e-09] [-1.48142041e-09 -6.92583642e-32 1.41612599e-09] [ 6.48922149e-09 -6.64880296e-30 -2.32101381e-09] [-6.48922149e-09 -6.64880296e-30 -2.32101381e-09] [-6.48922149e-09 2.21626765e-30 2.32101381e-09] [ 6.48922149e-09 2.21626765e-30 2.32101381e-09] [-8.65261740e-09 -2.22046820e-44 -4.02936216e-09] [ 8.65261740e-09 -1.77301412e-29 -4.02936216e-09] [ 8.65261740e-09 2.22046820e-44 4.02936216e-09] [-8.65261740e-09 1.77301412e-29 4.02936216e-09] [-9.58287547e-10 -4.43253531e-30 3.25392774e-10] [ 9.58287547e-10 2.21626765e-29 3.25392774e-10] [ 9.58287547e-10 -4.43253531e-30 -3.25392774e-10] [-9.58287547e-10 4.43253531e-30 -3.25392774e-10]] stress = [-1.74379662e-11 -2.31711149e-10 -6.27708224e-11 0.00000000e+00 0.00000000e+00 6.63503852e-32] energy per atom = -16.00162569984114 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0