element(s): ['Al', 'O'] AFLOW prototype label: A2B3_mC10_12_i_ai Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0966', '0.55937292', '1.8579445', '137.3322', '0.63777595', '0.20969923', '0.10555709', '0.31221351'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'O', 'O'] representative atom coordinates = [[0.36222405 0. 0.79030077] [0. 0. 0. ] [0.89444291 0. 0.68778649]] spacegroup = 12 cell = [[5.0966, 0, 0], [0, 2.8509, 0], [-6.9626611154732, 0, 6.4177175717756]] ========================================= Step Time Energy fmax BFGS: 0 13:40:19 -116.073465 22.0813 BFGS: 1 13:40:20 -121.170528 19.4339 BFGS: 2 13:40:20 -126.132727 18.1761 BFGS: 3 13:40:20 -131.073839 16.8975 BFGS: 4 13:40:21 -135.925768 15.3011 BFGS: 5 13:40:21 -140.365805 14.7073 BFGS: 6 13:40:21 -144.211710 15.3308 BFGS: 7 13:40:21 -147.284776 15.2814 BFGS: 8 13:40:22 -149.750854 14.7756 BFGS: 9 13:40:22 -151.583096 13.8129 BFGS: 10 13:40:23 -152.950126 12.8173 BFGS: 11 13:40:23 -154.056083 11.9310 BFGS: 12 13:40:24 -155.058283 11.1514 BFGS: 13 13:40:24 -156.023640 10.4472 BFGS: 14 13:40:24 -156.981299 9.7997 BFGS: 15 13:40:24 -157.942925 9.1637 BFGS: 16 13:40:25 -158.912314 9.3804 BFGS: 17 13:40:25 -159.889484 10.3525 BFGS: 18 13:40:25 -160.867047 11.3644 BFGS: 19 13:40:26 -161.850359 12.4353 BFGS: 20 13:40:26 -162.836062 13.5639 BFGS: 21 13:40:26 -163.825591 14.7604 BFGS: 22 13:40:27 -164.821599 16.0313 BFGS: 23 13:40:27 -165.827893 17.3861 BFGS: 24 13:40:27 -166.838486 18.8318 BFGS: 25 13:40:27 -167.858164 20.3774 BFGS: 26 13:40:28 -168.889535 22.0403 BFGS: 27 13:40:28 -169.932302 23.8264 BFGS: 28 13:40:29 -170.986633 25.7442 BFGS: 29 13:40:29 -172.056204 27.8321 BFGS: 30 13:40:30 -173.121419 30.0254 BFGS: 31 13:40:30 -174.176429 32.3879 BFGS: 32 13:40:30 -175.216211 34.7795 BFGS: 33 13:40:30 -176.246721 37.4171 BFGS: 34 13:40:31 -177.251136 40.0116 BFGS: 35 13:40:31 -178.249737 42.8635 BFGS: 36 13:40:31 -179.223522 45.6758 BFGS: 37 13:40:32 -180.183550 48.6482 BFGS: 38 13:40:32 -181.120258 51.5747 BFGS: 39 13:40:33 -182.042329 54.5908 BFGS: 40 13:40:33 -182.943714 57.5345 BFGS: 41 13:40:33 -183.836822 60.5104 BFGS: 42 13:40:33 -184.715871 63.4163 BFGS: 43 13:40:33 -185.594076 66.3237 BFGS: 44 13:40:33 -186.465264 69.1599 BFGS: 45 13:40:34 -187.332460 71.9389 BFGS: 46 13:40:34 -188.179869 74.4177 BFGS: 47 13:40:35 -189.022625 76.4940 BFGS: 48 13:40:35 -189.871232 77.5016 BFGS: 49 13:40:36 -190.743139 76.8095 BFGS: 50 13:40:36 -191.670129 73.7312 BFGS: 51 13:40:36 -192.636957 70.1625 BFGS: 52 13:40:36 -193.700500 66.0670 BFGS: 53 13:40:37 -194.767781 62.6531 BFGS: 54 13:40:37 -195.790372 59.8337 BFGS: 55 13:40:38 -196.872664 57.8019 BFGS: 56 13:40:38 -197.948379 57.0940 BFGS: 57 13:40:38 -199.068276 56.3321 BFGS: 58 13:40:39 -200.189078 55.3769 BFGS: 59 13:40:39 -201.320883 54.3584 BFGS: 60 13:40:39 -202.437975 53.2588 BFGS: 61 13:40:40 -203.541309 52.1336 BFGS: 62 13:40:40 -204.619720 50.9963 BFGS: 63 13:40:41 -205.673937 49.8499 BFGS: 64 13:40:41 -206.698984 48.7336 BFGS: 65 13:40:41 -207.700250 47.6261 BFGS: 66 13:40:41 -208.676517 46.5392 BFGS: 67 13:40:42 -209.630071 45.4686 BFGS: 68 13:40:42 -210.562023 44.4172 BFGS: 69 13:40:42 -211.474880 43.3805 BFGS: 70 13:40:43 -212.369141 42.3633 BFGS: 71 13:40:43 -213.247516 41.3581 BFGS: 72 13:40:43 -214.111125 40.3669 BFGS: 73 13:40:43 -214.961707 39.3856 BFGS: 74 13:40:44 -215.800495 38.4142 BFGS: 75 13:40:44 -216.628911 37.4499 BFGS: 76 13:40:45 -217.448236 36.4815 BFGS: 77 13:40:45 -218.257802 35.5441 BFGS: 78 13:40:45 -219.062628 34.5873 BFGS: 79 13:40:45 -219.860686 33.6573 BFGS: 80 13:40:46 -220.655861 32.6836 BFGS: 81 13:40:46 -221.445044 31.7407 BFGS: 82 13:40:46 -222.233757 30.7980 BFGS: 83 13:40:46 -223.024592 29.8488 BFGS: 84 13:40:47 -223.817358 28.8978 BFGS: 85 13:40:47 -224.615847 27.9382 BFGS: 86 13:40:47 -225.421537 26.9737 BFGS: 87 13:40:48 -226.237221 26.0067 BFGS: 88 13:40:48 -227.066542 25.0216 BFGS: 89 13:40:48 -227.909066 24.0487 BFGS: 90 13:40:49 -228.771842 23.0585 BFGS: 91 13:40:49 -229.654180 22.0818 BFGS: 92 13:40:49 -230.559704 21.0974 BFGS: 93 13:40:49 -231.470285 20.1463 BFGS: 94 13:40:50 -232.389077 19.7341 BFGS: 95 13:40:50 -233.318364 19.4299 BFGS: 96 13:40:50 -234.259824 19.1477 BFGS: 97 13:40:51 -235.214590 18.8969 BFGS: 98 13:40:51 -236.183276 18.6592 BFGS: 99 13:40:51 -237.165597 18.4328 BFGS: 100 13:40:51 -238.161199 18.2085 BFGS: 101 13:40:51 -239.169417 17.9786 BFGS: 102 13:40:51 -240.189953 17.7348 BFGS: 103 13:40:52 -241.220787 17.4600 BFGS: 104 13:40:52 -242.260289 17.1497 BFGS: 105 13:40:52 -243.306497 16.7886 BFGS: 106 13:40:52 -244.356913 16.3729 BFGS: 107 13:40:53 -245.409018 15.8973 BFGS: 108 13:40:53 -246.460218 15.3691 BFGS: 109 13:40:53 -247.508759 14.7997 BFGS: 110 13:40:53 -248.553524 14.2093 BFGS: 111 13:40:53 -249.595006 13.6155 BFGS: 112 13:40:54 -250.632618 13.0468 BFGS: 113 13:40:54 -251.670865 12.8500 BFGS: 114 13:40:54 -252.703427 13.3356 BFGS: 115 13:40:54 -253.745384 13.7815 BFGS: 116 13:40:54 -254.782902 14.2054 BFGS: 117 13:40:55 -255.833454 14.5793 BFGS: 118 13:40:55 -256.877610 14.9383 BFGS: 119 13:40:55 -257.935846 15.2312 BFGS: 120 13:40:56 -258.982066 15.5034 BFGS: 121 13:40:56 -260.048622 15.6966 BFGS: 122 13:40:56 -261.092178 15.8664 BFGS: 123 13:40:56 -262.138321 15.9334 BFGS: 124 13:40:56 -263.168369 15.9520 BFGS: 125 13:40:56 -264.141071 15.8159 BFGS: 126 13:40:57 -265.086923 15.6082 BFGS: 127 13:40:57 -265.965479 15.2618 BFGS: 128 13:40:57 -266.796414 14.7738 BFGS: 129 13:40:58 -267.543437 14.0936 BFGS: 130 13:40:58 -268.216192 13.2565 BFGS: 131 13:40:58 -268.792030 12.1763 BFGS: 132 13:40:58 -269.274718 10.9205 BFGS: 133 13:40:59 -269.655761 9.4314 BFGS: 134 13:40:59 -269.949008 7.8307 BFGS: 135 13:40:59 -270.174064 6.0438 BFGS: 136 13:41:00 -270.361587 5.3914 BFGS: 137 13:41:00 -270.518840 5.0357 BFGS: 138 13:41:00 -270.657010 4.2052 BFGS: 139 13:41:01 -270.780391 3.4516 BFGS: 140 13:41:01 -270.882693 3.0585 BFGS: 141 13:41:01 -270.957448 2.5674 BFGS: 142 13:41:02 -270.996540 2.1446 BFGS: 143 13:41:02 -271.017876 1.8914 BFGS: 144 13:41:02 -271.065164 2.1360 BFGS: 145 13:41:03 -271.098408 1.6847 BFGS: 146 13:41:03 -271.125673 0.9419 BFGS: 147 13:41:03 -271.135788 0.3000 BFGS: 148 13:41:04 -271.137676 0.2062 BFGS: 149 13:41:04 -271.138074 0.0921 BFGS: 150 13:41:04 -271.138191 0.0487 BFGS: 151 13:41:04 -271.138232 0.0239 BFGS: 152 13:41:04 -271.138245 0.0151 BFGS: 153 13:41:05 -271.138249 0.0058 BFGS: 154 13:41:05 -271.138251 0.0040 BFGS: 155 13:41:05 -271.138251 0.0011 BFGS: 156 13:41:05 -271.138251 0.0002 BFGS: 157 13:41:05 -271.138251 0.0001 BFGS: 158 13:41:05 -271.138251 0.0000 BFGS: 159 13:41:05 -271.138251 0.0000 BFGS: 160 13:41:05 -271.138251 0.0000 BFGS: 161 13:41:06 -271.138251 0.0000 BFGS: 162 13:41:06 -271.138251 0.0000 Minimization converged after 162 steps. Maximum force component: 3.6358436560405254e-09 eV/Angstrom Maximum stress component: 4.1106275976517373e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.40855164e-01 0.00000000e+00 7.55641373e-01] [6.59144836e-01 4.41562844e-32 2.44358627e-01] [8.40855164e-01 5.00000000e-01 7.55641373e-01] [1.59144836e-01 5.00000000e-01 2.44358627e-01] [3.33740045e-16 3.49182061e-49 1.00000000e+00] [5.00000000e-01 5.00000000e-01 2.32210370e-16] [6.66567770e-01 0.00000000e+00 4.99925827e-01] [3.33432230e-01 0.00000000e+00 5.00074173e-01] [1.66567770e-01 5.00000000e-01 4.99925827e-01] [8.33432230e-01 5.00000000e-01 5.00074173e-01]] cellpar = Cell([[3.725827286678899, -9.995774570994651e-18, 1.5368640352773568], [3.635454304710466e-18, 2.326925011890529, -9.803705540955655e-19], [-6.821700179452797, 1.5638043499025577e-17, 2.4453409929185344]]) forces = [[-1.86359512e-09 2.76910226e-27 3.63584366e-09] [ 1.86359512e-09 -2.76910226e-27 -3.63584366e-09] [-1.86359512e-09 2.76910226e-27 3.63584366e-09] [ 1.86359512e-09 -2.76910226e-27 -3.63584366e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.99901449e-10 -6.98191891e-29 -1.32715972e-09] [-2.99901449e-10 6.98191891e-29 1.32715972e-09] [ 2.99901449e-10 -6.98191891e-29 -1.32715972e-09] [-2.99901449e-10 6.98191891e-29 1.32715972e-09]] stress = [ 6.95748652e-11 -2.01056337e-10 4.11062760e-10 1.16496955e-28 -1.12080875e-10 -1.44247620e-28] energy per atom = -27.1138250744885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3_mC10_12_i_ai, while relaxed is A2B3_hR5_166_c_ac. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.