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 13:41:46 -115.271147 2.7936 BFGS: 1 13:41:46 -115.813740 4.2644 BFGS: 2 13:41:46 -116.289769 4.7011 BFGS: 3 13:41:46 -116.771761 5.0655 BFGS: 4 13:41:46 -117.242458 5.4749 BFGS: 5 13:41:46 -117.660588 6.0019 BFGS: 6 13:41:46 -118.427972 5.5048 BFGS: 7 13:41:46 -119.065560 5.3743 BFGS: 8 13:41:46 -119.690954 5.2715 BFGS: 9 13:41:46 -120.316308 5.1698 BFGS: 10 13:41:46 -120.941492 5.0593 BFGS: 11 13:41:46 -121.563268 4.9294 BFGS: 12 13:41:46 -122.173406 4.7503 BFGS: 13 13:41:46 -122.743789 4.4758 BFGS: 14 13:41:46 -123.225735 4.6966 BFGS: 15 13:41:46 -124.291366 4.9051 BFGS: 16 13:41:46 -125.246104 5.5277 BFGS: 17 13:41:47 -126.110232 5.8063 BFGS: 18 13:41:47 -126.989734 6.0695 BFGS: 19 13:41:47 -127.898652 6.3536 BFGS: 20 13:41:47 -128.828707 6.6321 BFGS: 21 13:41:47 -129.788591 6.9262 BFGS: 22 13:41:47 -130.774047 7.2205 BFGS: 23 13:41:47 -131.791040 7.5353 BFGS: 24 13:41:47 -132.843034 7.8692 BFGS: 25 13:41:47 -133.922007 8.1872 BFGS: 26 13:41:47 -135.039335 8.5308 BFGS: 27 13:41:47 -136.195641 8.8941 BFGS: 28 13:41:47 -137.390196 9.2511 BFGS: 29 13:41:47 -138.633931 9.6276 BFGS: 30 13:41:47 -139.911635 9.9961 BFGS: 31 13:41:47 -141.237882 10.3924 BFGS: 32 13:41:47 -142.604472 10.7893 BFGS: 33 13:41:47 -144.021439 11.2094 BFGS: 34 13:41:47 -145.484441 11.6360 BFGS: 35 13:41:47 -147.000608 12.0833 BFGS: 36 13:41:47 -148.568957 12.5432 BFGS: 37 13:41:47 -150.197161 13.0210 BFGS: 38 13:41:47 -151.882339 13.5145 BFGS: 39 13:41:47 -153.629507 14.0565 BFGS: 40 13:41:48 -155.446976 14.5881 BFGS: 41 13:41:48 -157.329073 15.1390 BFGS: 42 13:41:48 -159.278362 15.7094 BFGS: 43 13:41:48 -161.300038 16.3413 BFGS: 44 13:41:48 -163.388702 16.9551 BFGS: 45 13:41:48 -165.553208 17.6278 BFGS: 46 13:41:48 -167.790764 18.2825 BFGS: 47 13:41:48 -170.114923 18.9661 BFGS: 48 13:41:48 -172.528283 19.6655 BFGS: 49 13:41:48 -175.036154 20.4043 BFGS: 50 13:41:48 -177.633791 21.1874 BFGS: 51 13:41:48 -180.353903 21.9844 BFGS: 52 13:41:48 -183.164923 22.8262 BFGS: 53 13:41:48 -186.070703 23.6733 BFGS: 54 13:41:48 -189.081662 24.5486 BFGS: 55 13:41:48 -192.204859 25.4744 BFGS: 56 13:41:48 -195.441786 26.4105 BFGS: 57 13:41:48 -198.796927 27.3805 BFGS: 58 13:41:48 -202.272982 28.3813 BFGS: 59 13:41:48 -205.884465 29.4204 BFGS: 60 13:41:48 -209.620122 30.5148 BFGS: 61 13:41:48 -213.491959 31.6229 BFGS: 62 13:41:48 -217.514345 32.8053 BFGS: 63 13:41:49 -221.673823 33.9860 BFGS: 64 13:41:49 -225.989793 35.2435 BFGS: 65 13:41:49 -230.435391 36.4798 BFGS: 66 13:41:49 -235.041077 37.7772 BFGS: 67 13:41:49 -239.820456 39.2155 BFGS: 68 13:41:49 -244.720576 40.5699 BFGS: 69 13:41:49 -249.802600 41.9434 BFGS: 70 13:41:49 -255.051692 43.3459 BFGS: 71 13:41:49 -260.470272 44.7769 BFGS: 72 13:41:49 -266.065492 46.2346 BFGS: 73 13:41:49 -271.828790 47.7153 BFGS: 74 13:41:49 -277.763948 49.2497 BFGS: 75 13:41:49 -283.879740 50.7695 BFGS: 76 13:41:50 -290.167419 52.3814 BFGS: 77 13:41:50 -296.605395 53.9177 BFGS: 78 13:41:50 -303.229154 55.4737 BFGS: 79 13:41:50 -310.029373 57.0150 BFGS: 80 13:41:50 -317.002100 58.5482 BFGS: 81 13:41:50 -324.143318 60.0667 BFGS: 82 13:41:50 -331.468223 61.5585 BFGS: 83 13:41:50 -338.948125 63.0157 BFGS: 84 13:41:50 -346.582705 64.4794 BFGS: 85 13:41:50 -354.340652 65.8291 BFGS: 86 13:41:50 -362.260376 67.1739 BFGS: 87 13:41:50 -370.327164 68.4002 BFGS: 88 13:41:50 -378.564531 69.4982 BFGS: 89 13:41:50 -386.923291 70.5196 BFGS: 90 13:41:50 -395.390778 71.3712 BFGS: 91 13:41:51 -404.029074 72.1131 BFGS: 92 13:41:51 -412.762905 72.5755 BFGS: 93 13:41:51 -421.696638 72.8951 BFGS: 94 13:41:51 -430.899634 72.9054 BFGS: 95 13:41:51 -440.468066 72.5839 BFGS: 96 13:41:51 -450.618438 71.7225 BFGS: 97 13:41:51 -460.554602 70.4859 BFGS: 98 13:41:51 -469.652099 68.8747 BFGS: 99 13:41:51 -478.240503 66.8918 BFGS: 100 13:41:51 -486.025700 64.7153 BFGS: 101 13:41:51 -493.330893 62.3707 BFGS: 102 13:41:51 -499.959958 59.9676 BFGS: 103 13:41:51 -506.248296 57.4742 BFGS: 104 13:41:52 -511.958876 54.9774 BFGS: 105 13:41:52 -517.492788 52.4115 BFGS: 106 13:41:52 -522.529520 49.7989 BFGS: 107 13:41:52 -527.486242 47.0050 BFGS: 108 13:41:52 -532.021919 44.0603 BFGS: 109 13:41:52 -536.516283 40.7426 BFGS: 110 13:41:52 -540.638647 36.8848 BFGS: 111 13:41:52 -544.615211 32.2063 BFGS: 112 13:41:53 -548.196763 26.2713 BFGS: 113 13:41:53 -551.348922 18.1649 BFGS: 114 13:41:53 -553.516002 5.7223 BFGS: 115 13:41:53 -553.812153 0.7819 BFGS: 116 13:41:53 -553.826913 0.1772 BFGS: 117 13:41:53 -553.827190 0.0123 BFGS: 118 13:41:53 -553.827193 0.0016 BFGS: 119 13:41:53 -553.827193 0.0001 BFGS: 120 13:41:53 -553.827193 0.0000 BFGS: 121 13:41:53 -553.827193 0.0000 BFGS: 122 13:41:53 -553.827193 0.0000 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.