element(s): ['C', 'O'] AFLOW prototype label: AB2_tI12_122_a_d Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9654', '1.5127099', '0.8349341'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.8349341 0.25 0.125 ]] spacegroup = 122 cell = [[3.9654, 0, 0], [0, 3.9654, 0], [0, 0, 5.9985]] ========================================= Step Time Energy fmax BFGS: 0 15:41:15 -115.271147 2.793590 BFGS: 1 15:41:15 -115.813740 4.264355 BFGS: 2 15:41:15 -116.289769 4.701145 BFGS: 3 15:41:15 -116.771761 5.065476 BFGS: 4 15:41:15 -117.242458 5.474940 BFGS: 5 15:41:15 -117.660588 6.001925 BFGS: 6 15:41:15 -118.427972 5.504823 BFGS: 7 15:41:16 -119.065560 5.374280 BFGS: 8 15:41:16 -119.690954 5.271506 BFGS: 9 15:41:16 -120.316308 5.169787 BFGS: 10 15:41:16 -120.941492 5.059323 BFGS: 11 15:41:16 -121.563268 4.929410 BFGS: 12 15:41:16 -122.173406 4.750334 BFGS: 13 15:41:16 -122.743789 4.475778 BFGS: 14 15:41:16 -123.225735 4.696639 BFGS: 15 15:41:16 -124.291366 4.905092 BFGS: 16 15:41:16 -125.246104 5.527738 BFGS: 17 15:41:16 -126.110232 5.806266 BFGS: 18 15:41:16 -126.989734 6.069459 BFGS: 19 15:41:16 -127.898652 6.353554 BFGS: 20 15:41:16 -128.828707 6.632058 BFGS: 21 15:41:16 -129.788591 6.926199 BFGS: 22 15:41:17 -130.774047 7.220492 BFGS: 23 15:41:17 -131.791040 7.535340 BFGS: 24 15:41:17 -132.843034 7.869207 BFGS: 25 15:41:17 -133.922007 8.187186 BFGS: 26 15:41:17 -135.039335 8.530837 BFGS: 27 15:41:17 -136.195641 8.894088 BFGS: 28 15:41:17 -137.390196 9.251091 BFGS: 29 15:41:17 -138.633931 9.627620 BFGS: 30 15:41:17 -139.911635 9.996121 BFGS: 31 15:41:17 -141.237882 10.392443 BFGS: 32 15:41:17 -142.604472 10.789311 BFGS: 33 15:41:17 -144.021439 11.209376 BFGS: 34 15:41:17 -145.484441 11.635986 BFGS: 35 15:41:17 -147.000608 12.083318 BFGS: 36 15:41:17 -148.568957 12.543215 BFGS: 37 15:41:18 -150.197161 13.020989 BFGS: 38 15:41:18 -151.882339 13.514516 BFGS: 39 15:41:18 -153.629507 14.056486 BFGS: 40 15:41:18 -155.446976 14.588119 BFGS: 41 15:41:18 -157.329073 15.138985 BFGS: 42 15:41:18 -159.278362 15.709390 BFGS: 43 15:41:18 -161.300038 16.341251 BFGS: 44 15:41:18 -163.388702 16.955089 BFGS: 45 15:41:18 -165.553208 17.627766 BFGS: 46 15:41:18 -167.790764 18.282548 BFGS: 47 15:41:18 -170.114923 18.966115 BFGS: 48 15:41:18 -172.528283 19.665547 BFGS: 49 15:41:18 -175.036154 20.404329 BFGS: 50 15:41:18 -177.633791 21.187393 BFGS: 51 15:41:18 -180.353903 21.984446 BFGS: 52 15:41:19 -183.164923 22.826159 BFGS: 53 15:41:19 -186.070703 23.673337 BFGS: 54 15:41:19 -189.081662 24.548576 BFGS: 55 15:41:19 -192.204859 25.474368 BFGS: 56 15:41:19 -195.441786 26.410494 BFGS: 57 15:41:19 -198.796927 27.380499 BFGS: 58 15:41:19 -202.272982 28.381344 BFGS: 59 15:41:19 -205.884465 29.420414 BFGS: 60 15:41:19 -209.620122 30.514760 BFGS: 61 15:41:19 -213.491959 31.622860 BFGS: 62 15:41:20 -217.514345 32.805267 BFGS: 63 15:41:20 -221.673823 33.986026 BFGS: 64 15:41:20 -225.989793 35.243526 BFGS: 65 15:41:20 -230.435391 36.479792 BFGS: 66 15:41:20 -235.041077 37.777248 BFGS: 67 15:41:20 -239.820456 39.215512 BFGS: 68 15:41:20 -244.720576 40.569862 BFGS: 69 15:41:20 -249.802600 41.943365 BFGS: 70 15:41:20 -255.051692 43.345850 BFGS: 71 15:41:20 -260.470272 44.776860 BFGS: 72 15:41:20 -266.065492 46.234604 BFGS: 73 15:41:20 -271.828790 47.715276 BFGS: 74 15:41:21 -277.763948 49.249742 BFGS: 75 15:41:21 -283.879740 50.769524 BFGS: 76 15:41:21 -290.167419 52.381361 BFGS: 77 15:41:21 -296.605395 53.917732 BFGS: 78 15:41:21 -303.229154 55.473725 BFGS: 79 15:41:21 -310.029373 57.014972 BFGS: 80 15:41:21 -317.002100 58.548248 BFGS: 81 15:41:21 -324.143318 60.066748 BFGS: 82 15:41:21 -331.468223 61.558496 BFGS: 83 15:41:21 -338.948125 63.015701 BFGS: 84 15:41:21 -346.582705 64.479386 BFGS: 85 15:41:21 -354.340652 65.829066 BFGS: 86 15:41:21 -362.260376 67.173863 BFGS: 87 15:41:22 -370.327164 68.400154 BFGS: 88 15:41:22 -378.564531 69.498249 BFGS: 89 15:41:22 -386.923291 70.519575 BFGS: 90 15:41:22 -395.390778 71.371249 BFGS: 91 15:41:22 -404.029074 72.113120 BFGS: 92 15:41:22 -412.762905 72.575534 BFGS: 93 15:41:22 -421.696638 72.895114 BFGS: 94 15:41:22 -430.899634 72.905398 BFGS: 95 15:41:22 -440.468066 72.583898 BFGS: 96 15:41:22 -450.618438 71.722503 BFGS: 97 15:41:22 -460.554602 70.485854 BFGS: 98 15:41:22 -469.652099 68.874717 BFGS: 99 15:41:22 -478.240503 66.891778 BFGS: 100 15:41:22 -486.025700 64.715311 BFGS: 101 15:41:23 -493.330893 62.370680 BFGS: 102 15:41:23 -499.959958 59.967592 BFGS: 103 15:41:23 -506.248296 57.474163 BFGS: 104 15:41:23 -511.958876 54.977407 BFGS: 105 15:41:23 -517.492788 52.411471 BFGS: 106 15:41:23 -522.529520 49.798890 BFGS: 107 15:41:23 -527.486242 47.004986 BFGS: 108 15:41:23 -532.021919 44.060302 BFGS: 109 15:41:23 -536.516283 40.742614 BFGS: 110 15:41:23 -540.638647 36.884816 BFGS: 111 15:41:24 -544.615211 32.206277 BFGS: 112 15:41:24 -548.196763 26.271270 BFGS: 113 15:41:24 -551.348922 18.164878 BFGS: 114 15:41:24 -553.516002 5.722329 BFGS: 115 15:41:24 -553.812153 0.781891 BFGS: 116 15:41:24 -553.826913 0.177199 BFGS: 117 15:41:24 -553.827190 0.012314 BFGS: 118 15:41:24 -553.827193 0.001557 BFGS: 119 15:41:24 -553.827193 0.000068 BFGS: 120 15:41:24 -553.827193 0.000005 BFGS: 121 15:41:25 -553.827193 0.000000 BFGS: 122 15:41:25 -553.827193 0.000000 Minimization converged after 122 steps. Maximum force component: 5.048910658723693e-10 eV/Angstrom Maximum stress component: 7.126246732849711e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 4.99054261e-33 3.35324475e-32] [5.00000000e-01 1.87576000e-32 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.52359969e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 5.00000000e-01 8.75000000e-01] [1.00000000e+00 2.50000000e-01 6.25000000e-01] [1.66375521e-12 7.50000000e-01 6.25000000e-01] [7.50000000e-01 1.00000000e+00 3.75000000e-01] [2.50000000e-01 1.66379504e-12 3.75000000e-01]] cellpar = Cell([[2.4641915139082764, -3.1980655656918033e-35, -2.1791295259074725e-37], [1.220386802164008e-35, 2.464191513908263, 1.7632724170591714e-17], [6.55008785127123e-36, 2.7571036359564415e-17, 3.4848930592425185]]) forces = [[-2.86637895e-65 7.77561739e-30 -3.57382466e-29] [ 7.77561739e-30 -7.77561739e-30 6.59783014e-29] [ 6.54047518e-65 4.85976087e-30 2.19927671e-29] [ 7.77561739e-30 -8.74756957e-30 -5.49819179e-29] [-5.04891066e-10 6.33505661e-45 -2.74909589e-29] [ 5.04891066e-10 -3.73229635e-28 -4.39855343e-29] [-3.11024696e-28 5.04891066e-10 3.65677490e-27] [ 1.86614817e-28 -5.04891066e-10 -3.56880383e-27] [ 5.04891066e-10 -3.73229635e-28 -4.39855343e-29] [-5.04891066e-10 6.20455834e-45 -4.39855343e-29] [ 5.28741983e-28 5.04891066e-10 3.70625863e-27] [-6.22049391e-29 -5.04891066e-10 -3.70076044e-27]] stress = [ 7.12624673e-10 7.12624673e-10 1.10590092e-10 -5.16103168e-27 -9.23702544e-46 3.21271964e-62] energy per atom = -46.152266122771216 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_tI12_122_a_d, while relaxed is AB2_cF24_227_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.