element(s): ['B', 'C'] AFLOW prototype label: AB7_oP8_25_a_bcdef Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1245', '0.49076007', '0.71878232', '0.34398855', '0.63805088', '0.35539998', '0.59810497', '0.25846126', '0.10141967', '0.25424919', '0.85810814'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.34398855] [0. 0.5 0.63805088] [0.5 0. 0.35539998] [0.5 0.5 0.59810497] [0.25846126 0. 0.10141967] [0.25424919 0.5 0.85810814]] spacegroup = 25 cell = [[5.1245, 0, 0], [0, 2.5149, 0], [0, 0, 3.6834]] ========================================= Step Time Energy fmax BFGS: 0 09:31:53 -133.451361 15.1392 BFGS: 1 09:31:53 -136.034094 14.2345 BFGS: 2 09:31:53 -138.149233 13.2271 BFGS: 3 09:31:53 -139.972463 12.2304 BFGS: 4 09:31:53 -141.533878 11.1687 BFGS: 5 09:31:53 -142.938661 10.2506 BFGS: 6 09:31:53 -144.007113 7.5941 BFGS: 7 09:31:53 -144.875168 6.0689 BFGS: 8 09:31:53 -145.445415 4.5224 BFGS: 9 09:31:53 -145.770870 3.0073 BFGS: 10 09:31:53 -146.038375 2.5174 BFGS: 11 09:31:53 -146.355595 3.7378 BFGS: 12 09:31:53 -146.566710 5.3570 BFGS: 13 09:31:53 -147.726920 11.4588 BFGS: 14 09:31:53 -148.391329 18.1979 BFGS: 15 09:31:53 -150.570025 12.5972 BFGS: 16 09:31:53 -152.620834 16.4378 BFGS: 17 09:31:53 -154.334117 23.7635 BFGS: 18 09:31:53 -157.275200 15.5370 BFGS: 19 09:31:53 -160.844367 24.4060 BFGS: 20 09:31:53 -166.607095 20.0760 BFGS: 21 09:31:53 -171.096377 26.5109 BFGS: 22 09:31:53 -176.435962 23.7863 BFGS: 23 09:31:54 -181.501319 24.7074 BFGS: 24 09:31:54 -185.574382 26.6442 BFGS: 25 09:31:54 -188.887564 28.6893 BFGS: 26 09:31:54 -191.982141 30.1142 BFGS: 27 09:31:54 -195.024257 31.6190 BFGS: 28 09:31:54 -198.106669 33.8683 BFGS: 29 09:31:54 -201.239673 35.4059 BFGS: 30 09:31:54 -204.485957 36.7220 BFGS: 31 09:31:54 -207.909042 37.6868 BFGS: 32 09:31:54 -210.912536 38.4631 BFGS: 33 09:31:54 -213.649269 39.0622 BFGS: 34 09:31:54 -216.217198 39.6056 BFGS: 35 09:31:54 -218.648294 40.1849 BFGS: 36 09:31:54 -221.018183 40.5913 BFGS: 37 09:31:54 -223.324697 41.0620 BFGS: 38 09:31:54 -225.586002 41.4543 BFGS: 39 09:31:54 -227.804615 41.7887 BFGS: 40 09:31:54 -229.956418 42.1087 BFGS: 41 09:31:54 -232.051151 42.2765 BFGS: 42 09:31:54 -234.059218 42.4331 BFGS: 43 09:31:54 -235.994209 42.4702 BFGS: 44 09:31:55 -237.850739 42.4465 BFGS: 45 09:31:55 -239.646226 42.2713 BFGS: 46 09:31:55 -241.384930 42.1167 BFGS: 47 09:31:55 -243.180100 41.7804 BFGS: 48 09:31:55 -245.194816 40.9270 BFGS: 49 09:31:55 -247.362802 39.6317 BFGS: 50 09:31:55 -249.795515 36.4661 BFGS: 51 09:31:55 -252.007725 33.0400 BFGS: 52 09:31:55 -254.054498 27.7824 BFGS: 53 09:31:55 -255.712217 26.1166 BFGS: 54 09:31:55 -257.165591 24.7210 BFGS: 55 09:31:55 -258.486610 23.2285 BFGS: 56 09:31:55 -259.821559 20.0915 BFGS: 57 09:31:55 -261.291551 17.7877 BFGS: 58 09:31:55 -262.814874 18.4349 BFGS: 59 09:31:55 -264.398923 21.2773 BFGS: 60 09:31:55 -265.999525 27.3315 BFGS: 61 09:31:56 -267.625346 34.2486 BFGS: 62 09:31:56 -269.248213 40.8612 BFGS: 63 09:31:56 -270.889543 48.3158 BFGS: 64 09:31:56 -272.520491 55.3506 BFGS: 65 09:31:56 -274.169452 63.3981 BFGS: 66 09:31:56 -275.800724 70.6498 BFGS: 67 09:31:56 -277.447308 79.3439 BFGS: 68 09:31:56 -279.084669 86.5652 BFGS: 69 09:31:56 -280.733236 95.8701 BFGS: 70 09:31:56 -282.379451 102.7485 BFGS: 71 09:31:56 -284.035981 112.4509 BFGS: 72 09:31:56 -285.714432 118.6958 BFGS: 73 09:31:56 -287.414273 128.2996 BFGS: 74 09:31:56 -289.171485 133.6262 BFGS: 75 09:31:56 -290.988143 141.6978 BFGS: 76 09:31:56 -292.937140 145.5627 BFGS: 77 09:31:57 -295.034143 149.6417 BFGS: 78 09:31:57 -297.474912 149.2552 BFGS: 79 09:31:57 -300.258211 144.3733 BFGS: 80 09:31:57 -302.685473 135.8910 BFGS: 81 09:31:57 -304.801511 125.5412 BFGS: 82 09:31:57 -306.612988 116.0516 BFGS: 83 09:31:57 -308.255937 107.6769 BFGS: 84 09:31:57 -309.804226 100.4620 BFGS: 85 09:31:57 -311.313400 94.2799 BFGS: 86 09:31:58 -312.823516 88.7469 BFGS: 87 09:31:58 -314.354058 83.8249 BFGS: 88 09:31:58 -315.919205 79.3364 BFGS: 89 09:31:58 -317.532416 75.2706 BFGS: 90 09:31:58 -319.193090 71.6360 BFGS: 91 09:31:58 -320.941819 68.2606 BFGS: 92 09:31:58 -322.770803 65.4126 BFGS: 93 09:31:58 -324.664801 62.9349 BFGS: 94 09:31:58 -326.498343 61.2581 BFGS: 95 09:31:58 -328.308062 60.0792 BFGS: 96 09:31:58 -330.076551 59.5470 BFGS: 97 09:31:58 -331.843944 59.4545 BFGS: 98 09:31:59 -333.599089 59.8056 BFGS: 99 09:31:59 -335.389014 60.3570 BFGS: 100 09:31:59 -337.202674 61.1119 BFGS: 101 09:31:59 -339.082144 61.8471 BFGS: 102 09:31:59 -340.998639 62.5648 BFGS: 103 09:31:59 -343.002974 62.9986 BFGS: 104 09:31:59 -345.030876 63.2438 BFGS: 105 09:31:59 -347.144609 62.9297 BFGS: 106 09:31:59 -349.246730 62.2574 BFGS: 107 09:31:59 -351.415579 60.7289 BFGS: 108 09:31:59 -353.505772 58.7193 BFGS: 109 09:31:59 -355.623020 55.4961 BFGS: 110 09:32:00 -357.542875 52.1104 BFGS: 111 09:32:00 -359.474816 46.3849 BFGS: 112 09:32:00 -361.005810 40.5002 BFGS: 113 09:32:00 -362.488572 29.4397 BFGS: 114 09:32:00 -363.146517 28.7166 BFGS: 115 09:32:00 -363.974922 28.6253 BFGS: 116 09:32:00 -364.564351 30.1646 BFGS: 117 09:32:00 -364.724637 34.2676 BFGS: 118 09:32:00 -364.833770 37.1020 BFGS: 119 09:32:01 -365.145265 42.8245 BFGS: 120 09:32:01 -365.785802 50.2930 BFGS: 121 09:32:01 -366.825527 56.2024 BFGS: 122 09:32:01 -368.128159 57.9838 BFGS: 123 09:32:01 -369.789413 54.3038 BFGS: 124 09:32:01 -372.259594 40.9054 BFGS: 125 09:32:01 -375.171328 23.2299 BFGS: 126 09:32:01 -376.996085 19.6622 BFGS: 127 09:32:01 -378.197380 17.2640 BFGS: 128 09:32:01 -378.931032 17.0325 BFGS: 129 09:32:01 -379.462932 21.0953 BFGS: 130 09:32:01 -379.678009 20.0185 BFGS: 131 09:32:01 -380.081614 20.6361 BFGS: 132 09:32:01 -380.251651 20.0053 BFGS: 133 09:32:01 -381.013420 17.0296 BFGS: 134 09:32:01 -381.883766 13.0976 BFGS: 135 09:32:02 -382.561959 9.7503 BFGS: 136 09:32:02 -382.928427 4.0709 BFGS: 137 09:32:02 -383.056847 2.4313 BFGS: 138 09:32:02 -383.070530 0.7366 BFGS: 139 09:32:02 -383.071986 0.1743 BFGS: 140 09:32:02 -383.072154 0.1109 BFGS: 141 09:32:02 -383.072174 0.0107 BFGS: 142 09:32:02 -383.072174 0.0031 BFGS: 143 09:32:02 -383.072174 0.0011 BFGS: 144 09:32:02 -383.072174 0.0003 BFGS: 145 09:32:02 -383.072174 0.0001 BFGS: 146 09:32:03 -383.072174 0.0000 BFGS: 147 09:32:03 -383.072174 0.0000 BFGS: 148 09:32:03 -383.072174 0.0000 BFGS: 149 09:32:03 -383.072174 0.0000 BFGS: 150 09:32:03 -383.072174 0.0000 BFGS: 151 09:32:03 -383.072174 0.0000 Minimization converged after 151 steps. Maximum force component: 7.4347680624822784e-09 eV/Angstrom Maximum stress component: 1.6211056210064362e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.67380116e-01] [0.00000000e+00 5.00000000e-01 6.64039766e-02] [5.00000000e-01 0.00000000e+00 8.98740658e-01] [5.00000000e-01 5.00000000e-01 3.96691769e-01] [2.53355137e-01 0.00000000e+00 2.28945462e-01] [7.46644863e-01 1.83753287e-34 2.28945462e-01] [2.56737997e-01 5.00000000e-01 7.33746283e-01] [7.43262003e-01 5.00000000e-01 7.33746283e-01]] cellpar = Cell([4.897528275673252, 1.5046090356730182, 2.6005978491435666]) forces = [[ 0.00000000e+00 0.00000000e+00 1.84414384e-09] [ 0.00000000e+00 0.00000000e+00 -5.53162337e-09] [ 0.00000000e+00 0.00000000e+00 3.21341255e-09] [ 0.00000000e+00 0.00000000e+00 -6.97916997e-10] [ 1.18762279e-09 0.00000000e+00 7.43476806e-09] [-1.18762279e-09 0.00000000e+00 7.43476806e-09] [-5.12831699e-09 0.00000000e+00 -6.84880533e-09] [ 5.12831699e-09 0.00000000e+00 -6.84880533e-09]] stress = [-1.35925563e-09 -1.62110562e-09 -1.64876752e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -47.88402175683141 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0