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 13:17:07 -116.073465 22.081317 BFGS: 1 13:17:07 -121.170528 19.433923 BFGS: 2 13:17:08 -126.132727 18.176126 BFGS: 3 13:17:08 -131.073839 16.897488 BFGS: 4 13:17:08 -135.925768 15.301095 BFGS: 5 13:17:08 -140.365805 14.707318 BFGS: 6 13:17:09 -144.211710 15.330759 BFGS: 7 13:17:09 -147.284776 15.281409 BFGS: 8 13:17:09 -149.750854 14.775601 BFGS: 9 13:17:10 -151.583096 13.812872 BFGS: 10 13:17:10 -152.950126 12.817300 BFGS: 11 13:17:10 -154.056083 11.930977 BFGS: 12 13:17:11 -155.058283 11.151392 BFGS: 13 13:17:11 -156.023640 10.447166 BFGS: 14 13:17:11 -156.981299 9.799727 BFGS: 15 13:17:11 -157.942925 9.163651 BFGS: 16 13:17:11 -158.912314 9.380419 BFGS: 17 13:17:11 -159.889484 10.352495 BFGS: 18 13:17:11 -160.867047 11.364385 BFGS: 19 13:17:11 -161.850359 12.435333 BFGS: 20 13:17:12 -162.836062 13.563891 BFGS: 21 13:17:12 -163.825591 14.760373 BFGS: 22 13:17:12 -164.821599 16.031306 BFGS: 23 13:17:12 -165.827893 17.386149 BFGS: 24 13:17:12 -166.838486 18.831831 BFGS: 25 13:17:12 -167.858164 20.377435 BFGS: 26 13:17:12 -168.889535 22.040340 BFGS: 27 13:17:12 -169.932302 23.826385 BFGS: 28 13:17:13 -170.986633 25.744165 BFGS: 29 13:17:13 -172.056204 27.832057 BFGS: 30 13:17:13 -173.121419 30.025370 BFGS: 31 13:17:14 -174.176429 32.387901 BFGS: 32 13:17:14 -175.216211 34.779531 BFGS: 33 13:17:15 -176.246721 37.417095 BFGS: 34 13:17:15 -177.251136 40.011632 BFGS: 35 13:17:15 -178.249737 42.863505 BFGS: 36 13:17:16 -179.223522 45.675770 BFGS: 37 13:17:16 -180.183550 48.648202 BFGS: 38 13:17:16 -181.120258 51.574678 BFGS: 39 13:17:17 -182.042329 54.590759 BFGS: 40 13:17:17 -182.943714 57.534457 BFGS: 41 13:17:17 -183.836822 60.510427 BFGS: 42 13:17:18 -184.715871 63.416272 BFGS: 43 13:17:18 -185.594076 66.323726 BFGS: 44 13:17:18 -186.465264 69.159868 BFGS: 45 13:17:19 -187.332460 71.938855 BFGS: 46 13:17:19 -188.179869 74.417735 BFGS: 47 13:17:20 -189.022625 76.494008 BFGS: 48 13:17:20 -189.871232 77.501639 BFGS: 49 13:17:20 -190.743139 76.809501 BFGS: 50 13:17:21 -191.670129 73.731157 BFGS: 51 13:17:21 -192.636957 70.162479 BFGS: 52 13:17:22 -193.700500 66.067048 BFGS: 53 13:17:22 -194.767781 62.653129 BFGS: 54 13:17:23 -195.790372 59.833733 BFGS: 55 13:17:23 -196.872664 57.801857 BFGS: 56 13:17:23 -197.948379 57.094019 BFGS: 57 13:17:24 -199.068276 56.332073 BFGS: 58 13:17:24 -200.189078 55.376913 BFGS: 59 13:17:25 -201.320883 54.358435 BFGS: 60 13:17:25 -202.437975 53.258781 BFGS: 61 13:17:25 -203.541309 52.133610 BFGS: 62 13:17:26 -204.619720 50.996344 BFGS: 63 13:17:26 -205.673937 49.849924 BFGS: 64 13:17:26 -206.698984 48.733582 BFGS: 65 13:17:26 -207.700250 47.626119 BFGS: 66 13:17:27 -208.676517 46.539183 BFGS: 67 13:17:27 -209.630071 45.468623 BFGS: 68 13:17:27 -210.562023 44.417150 BFGS: 69 13:17:28 -211.474880 43.380501 BFGS: 70 13:17:28 -212.369141 42.363305 BFGS: 71 13:17:29 -213.247516 41.358080 BFGS: 72 13:17:29 -214.111125 40.366867 BFGS: 73 13:17:29 -214.961707 39.385630 BFGS: 74 13:17:30 -215.800495 38.414160 BFGS: 75 13:17:30 -216.628911 37.449904 BFGS: 76 13:17:30 -217.448236 36.481496 BFGS: 77 13:17:31 -218.257802 35.544094 BFGS: 78 13:17:31 -219.062628 34.587285 BFGS: 79 13:17:32 -219.860686 33.657327 BFGS: 80 13:17:32 -220.655861 32.683625 BFGS: 81 13:17:32 -221.445044 31.740653 BFGS: 82 13:17:33 -222.233757 30.798010 BFGS: 83 13:17:33 -223.024592 29.848770 BFGS: 84 13:17:33 -223.817358 28.897826 BFGS: 85 13:17:34 -224.615847 27.938218 BFGS: 86 13:17:34 -225.421537 26.973671 BFGS: 87 13:17:35 -226.237221 26.006685 BFGS: 88 13:17:35 -227.066542 25.021637 BFGS: 89 13:17:35 -227.909066 24.048742 BFGS: 90 13:17:36 -228.771842 23.058522 BFGS: 91 13:17:36 -229.654180 22.081774 BFGS: 92 13:17:36 -230.559704 21.097405 BFGS: 93 13:17:37 -231.470285 20.146329 BFGS: 94 13:17:37 -232.389077 19.734118 BFGS: 95 13:17:37 -233.318364 19.429915 BFGS: 96 13:17:38 -234.259824 19.147705 BFGS: 97 13:17:38 -235.214590 18.896906 BFGS: 98 13:17:38 -236.183276 18.659153 BFGS: 99 13:17:39 -237.165597 18.432773 BFGS: 100 13:17:39 -238.161199 18.208466 BFGS: 101 13:17:40 -239.169417 17.978603 BFGS: 102 13:17:40 -240.189953 17.734768 BFGS: 103 13:17:40 -241.220787 17.459976 BFGS: 104 13:17:41 -242.260289 17.149692 BFGS: 105 13:17:41 -243.306497 16.788625 BFGS: 106 13:17:41 -244.356913 16.372869 BFGS: 107 13:17:42 -245.409018 15.897255 BFGS: 108 13:17:42 -246.460218 15.369145 BFGS: 109 13:17:42 -247.508759 14.799687 BFGS: 110 13:17:43 -248.553524 14.209257 BFGS: 111 13:17:43 -249.595006 13.615473 BFGS: 112 13:17:44 -250.632618 13.046778 BFGS: 113 13:17:44 -251.670865 12.849971 BFGS: 114 13:17:44 -252.703427 13.335586 BFGS: 115 13:17:44 -253.745384 13.781549 BFGS: 116 13:17:45 -254.782902 14.205444 BFGS: 117 13:17:45 -255.833454 14.579287 BFGS: 118 13:17:45 -256.877610 14.938332 BFGS: 119 13:17:46 -257.935846 15.231225 BFGS: 120 13:17:46 -258.982066 15.503437 BFGS: 121 13:17:47 -260.048622 15.696622 BFGS: 122 13:17:47 -261.092178 15.866365 BFGS: 123 13:17:47 -262.138321 15.933440 BFGS: 124 13:17:48 -263.168369 15.952046 BFGS: 125 13:17:48 -264.141071 15.815867 BFGS: 126 13:17:49 -265.086923 15.608224 BFGS: 127 13:17:49 -265.965479 15.261780 BFGS: 128 13:17:49 -266.796414 14.773781 BFGS: 129 13:17:50 -267.543437 14.093577 BFGS: 130 13:17:50 -268.216192 13.256512 BFGS: 131 13:17:50 -268.792030 12.176346 BFGS: 132 13:17:50 -269.274718 10.920503 BFGS: 133 13:17:51 -269.655761 9.431385 BFGS: 134 13:17:51 -269.949008 7.830710 BFGS: 135 13:17:51 -270.174064 6.043807 BFGS: 136 13:17:52 -270.361587 5.391376 BFGS: 137 13:17:52 -270.518840 5.035716 BFGS: 138 13:17:53 -270.657010 4.205201 BFGS: 139 13:17:53 -270.780391 3.451602 BFGS: 140 13:17:53 -270.882693 3.058459 BFGS: 141 13:17:54 -270.957448 2.567363 BFGS: 142 13:17:54 -270.996540 2.144584 BFGS: 143 13:17:54 -271.017876 1.891378 BFGS: 144 13:17:55 -271.065164 2.135963 BFGS: 145 13:17:55 -271.098408 1.684747 BFGS: 146 13:17:55 -271.125673 0.941915 BFGS: 147 13:17:56 -271.135788 0.300023 BFGS: 148 13:17:56 -271.137676 0.206217 BFGS: 149 13:17:56 -271.138074 0.092076 BFGS: 150 13:17:57 -271.138191 0.048730 BFGS: 151 13:17:57 -271.138232 0.023943 BFGS: 152 13:17:57 -271.138245 0.015142 BFGS: 153 13:17:57 -271.138249 0.005811 BFGS: 154 13:17:58 -271.138251 0.003970 BFGS: 155 13:17:58 -271.138251 0.001092 BFGS: 156 13:17:59 -271.138251 0.000203 BFGS: 157 13:17:59 -271.138251 0.000081 BFGS: 158 13:17:59 -271.138251 0.000027 BFGS: 159 13:18:00 -271.138251 0.000004 BFGS: 160 13:18:00 -271.138251 0.000000 BFGS: 161 13:18:00 -271.138251 0.000000 BFGS: 162 13:18:01 -271.138251 0.000000 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.