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 17:01:29 -213.606273 35.4869 BFGS: 1 17:01:30 -225.664748 15.2825 BFGS: 2 17:01:30 -228.820103 12.5726 BFGS: 3 17:01:31 -231.125016 10.8098 BFGS: 4 17:01:31 -232.943016 9.4256 BFGS: 5 17:01:31 -234.535269 8.2352 BFGS: 6 17:01:31 -236.003301 7.2040 BFGS: 7 17:01:31 -237.458120 6.1675 BFGS: 8 17:01:31 -238.935196 5.1556 BFGS: 9 17:01:32 -240.471394 4.1929 BFGS: 10 17:01:32 -242.097446 3.5370 BFGS: 11 17:01:32 -243.795773 4.5526 BFGS: 12 17:01:32 -245.553204 5.5752 BFGS: 13 17:01:32 -247.207100 6.4862 BFGS: 14 17:01:32 -248.700022 7.2424 BFGS: 15 17:01:33 -250.091733 7.8872 BFGS: 16 17:01:33 -251.431624 8.4512 BFGS: 17 17:01:34 -252.758886 8.9526 BFGS: 18 17:01:34 -254.099555 9.3995 BFGS: 19 17:01:34 -255.378321 9.7565 BFGS: 20 17:01:35 -257.707381 10.2212 BFGS: 21 17:01:35 -260.146684 10.5130 BFGS: 22 17:01:36 -262.799238 10.6734 BFGS: 23 17:01:37 -265.739184 10.7386 BFGS: 24 17:01:38 -269.001945 10.7235 BFGS: 25 17:01:38 -272.674439 10.6557 BFGS: 26 17:01:39 -276.893916 10.6009 BFGS: 27 17:01:40 -281.803472 12.1196 BFGS: 28 17:01:40 -287.334572 12.6025 BFGS: 29 17:01:41 -292.591015 10.1632 BFGS: 30 17:01:42 -295.559537 9.8470 BFGS: 31 17:01:42 -297.403472 9.9303 BFGS: 32 17:01:43 -298.886277 9.9103 BFGS: 33 17:01:44 -300.035073 9.8014 BFGS: 34 17:01:44 -301.035301 9.6485 BFGS: 35 17:01:45 -301.895943 9.4517 BFGS: 36 17:01:46 -302.684571 9.2296 BFGS: 37 17:01:46 -303.382612 8.9637 BFGS: 38 17:01:47 -304.054056 8.6908 BFGS: 39 17:01:47 -304.644969 8.3665 BFGS: 40 17:01:48 -305.241158 8.0579 BFGS: 41 17:01:48 -305.760373 7.6954 BFGS: 42 17:01:49 -306.284667 7.3433 BFGS: 43 17:01:49 -306.756791 6.9478 BFGS: 44 17:01:49 -307.218675 6.5562 BFGS: 45 17:01:50 -307.643168 6.1262 BFGS: 46 17:01:51 -308.049261 5.6799 BFGS: 47 17:01:52 -308.422962 5.2048 BFGS: 48 17:01:52 -308.773323 4.7112 BFGS: 49 17:01:52 -309.090551 4.1899 BFGS: 50 17:01:52 -309.380037 3.6425 BFGS: 51 17:01:52 -309.632463 3.0675 BFGS: 52 17:01:53 -309.852001 2.4621 BFGS: 53 17:01:53 -310.028514 1.9653 BFGS: 54 17:01:54 -310.166303 1.6847 BFGS: 55 17:01:55 -310.252833 1.3988 BFGS: 56 17:01:55 -310.294896 1.1232 BFGS: 57 17:01:56 -310.333241 0.9948 BFGS: 58 17:01:56 -310.416917 0.8213 BFGS: 59 17:01:57 -310.507107 0.7085 BFGS: 60 17:01:58 -310.572387 0.6309 BFGS: 61 17:01:58 -310.621134 0.6581 BFGS: 62 17:01:59 -310.662563 0.8155 BFGS: 63 17:01:59 -310.704556 0.8801 BFGS: 64 17:02:00 -310.749219 0.8591 BFGS: 65 17:02:00 -310.796444 0.7835 BFGS: 66 17:02:01 -310.843071 0.7042 BFGS: 67 17:02:02 -310.890644 0.6386 BFGS: 68 17:02:02 -310.949318 0.5753 BFGS: 69 17:02:02 -311.027589 0.5836 BFGS: 70 17:02:02 -311.133651 0.6819 BFGS: 71 17:02:03 -311.273890 0.8127 BFGS: 72 17:02:03 -311.455361 0.9547 BFGS: 73 17:02:04 -311.683675 1.1061 BFGS: 74 17:02:04 -311.960074 1.2722 BFGS: 75 17:02:05 -312.282601 1.4192 BFGS: 76 17:02:05 -312.649769 1.5681 BFGS: 77 17:02:06 -313.055198 1.6979 BFGS: 78 17:02:06 -313.494364 1.8203 BFGS: 79 17:02:07 -313.962070 2.0227 BFGS: 80 17:02:08 -314.455675 2.2335 BFGS: 81 17:02:09 -314.956807 2.4000 BFGS: 82 17:02:10 -315.463874 2.5375 BFGS: 83 17:02:11 -315.964089 2.6215 BFGS: 84 17:02:11 -316.458372 2.6891 BFGS: 85 17:02:11 -316.930111 2.6939 BFGS: 86 17:02:12 -317.380755 2.6687 BFGS: 87 17:02:13 -317.794017 2.5868 BFGS: 88 17:02:13 -318.151254 2.4715 BFGS: 89 17:02:13 -318.450969 2.3052 BFGS: 90 17:02:14 -318.695879 2.2276 BFGS: 91 17:02:14 -318.908707 2.0435 BFGS: 92 17:02:15 -319.083684 2.0346 BFGS: 93 17:02:15 -319.239379 1.8508 BFGS: 94 17:02:16 -319.372921 1.7374 BFGS: 95 17:02:17 -319.494315 1.5608 BFGS: 96 17:02:17 -319.602867 1.3884 BFGS: 97 17:02:18 -319.702687 1.1968 BFGS: 98 17:02:18 -319.791418 1.1917 BFGS: 99 17:02:19 -319.870940 1.0864 BFGS: 100 17:02:19 -319.936498 0.9314 BFGS: 101 17:02:20 -319.987337 0.6633 BFGS: 102 17:02:20 -320.014490 0.3834 BFGS: 103 17:02:21 -320.019228 0.2642 BFGS: 104 17:02:22 -320.023150 0.1393 BFGS: 105 17:02:22 -320.025232 0.1219 BFGS: 106 17:02:23 -320.026880 0.1190 BFGS: 107 17:02:23 -320.029399 0.1155 BFGS: 108 17:02:23 -320.031331 0.0902 BFGS: 109 17:02:24 -320.032090 0.0674 BFGS: 110 17:02:25 -320.032351 0.0337 BFGS: 111 17:02:25 -320.032430 0.0230 BFGS: 112 17:02:26 -320.032492 0.0094 BFGS: 113 17:02:26 -320.032505 0.0124 BFGS: 114 17:02:27 -320.032511 0.0051 BFGS: 115 17:02:28 -320.032513 0.0027 BFGS: 116 17:02:28 -320.032514 0.0019 BFGS: 117 17:02:28 -320.032514 0.0008 BFGS: 118 17:02:29 -320.032514 0.0002 BFGS: 119 17:02:29 -320.032514 0.0001 BFGS: 120 17:02:30 -320.032514 0.0001 BFGS: 121 17:02:31 -320.032514 0.0000 BFGS: 122 17:02:31 -320.032514 0.0000 BFGS: 123 17:02:32 -320.032514 0.0000 BFGS: 124 17:02:32 -320.032514 0.0000 BFGS: 125 17:02:32 -320.032514 0.0000 BFGS: 126 17:02:32 -320.032514 0.0000 BFGS: 127 17:02:32 -320.032514 0.0000 BFGS: 128 17:02:33 -320.032514 0.0000 Minimization converged after 128 steps. Maximum force component: 8.65243280011817e-09 eV/Angstrom Maximum stress component: 2.3171197568828862e-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, 2.213516751150449e-35, 0.0], [5.318500453509009e-36, 2.8094530221213385, 0.0], [0.0, 0.0, 7.201422764179583]]) forces = [[ 1.43960860e-09 1.10813383e-30 3.12600450e-09] [-1.43960860e-09 -5.54066914e-31 3.12600450e-09] [-1.43960860e-09 -2.21626765e-30 -3.12600450e-09] [ 1.43960860e-09 -5.54066914e-31 -3.12600450e-09] [-1.48111979e-09 1.38516728e-31 -1.41609107e-09] [ 1.48111979e-09 3.87353774e-45 -1.41609107e-09] [ 1.48111979e-09 -2.07775093e-31 1.41609107e-09] [-1.48111979e-09 1.38516728e-31 1.41609107e-09] [ 6.48909533e-09 1.69707784e-44 -2.32093501e-09] [-6.48909533e-09 -1.69707784e-44 -2.32093501e-09] [-6.48909533e-09 -1.69707784e-44 2.32093501e-09] [ 6.48909533e-09 1.38516728e-31 2.32093501e-09] [-8.65243280e-09 2.21626765e-30 -4.02943065e-09] [ 8.65243280e-09 -4.43253531e-30 -4.02943065e-09] [ 8.65243280e-09 -3.32440148e-30 4.02943065e-09] [-8.65243280e-09 -2.26285039e-44 4.02943065e-09] [-9.58263949e-10 -2.21626765e-30 3.25788814e-10] [ 9.58263949e-10 1.10813383e-30 3.25788814e-10] [ 9.58263949e-10 2.50612516e-45 -3.25788814e-10] [-9.58263949e-10 -1.10813383e-30 -3.25788814e-10]] stress = [-1.74433753e-11 -2.31711976e-10 -6.27725399e-11 0.00000000e+00 0.00000000e+00 6.63503852e-32] energy per atom = -16.001625699841128 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0