element(s): ['B', 'C', 'N'] AFLOW prototype label: A2BC_oP8_25_2abd_cd_bc Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5552', '0.98015811', '3.1003444', '0.86265439', '0.31910237', '0.49042865', '0.97696819', '0.72540825', '0.2088705', '0.090945989', '0.62062165'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'C', 'C', 'N', 'N'] representative atom coordinates = [[0. 0. 0.86265439] [0. 0. 0.31910237] [0. 0.5 0.49042865] [0.5 0.5 0.09094599] [0.5 0. 0.72540825] [0.5 0.5 0.62062165] [0. 0.5 0.97696819] [0.5 0. 0.2088705 ]] spacegroup = 25 cell = [[2.5552, 0, 0], [0, 2.5045, 0], [0, 0, 7.922]] ========================================= Step Time Energy fmax BFGS: 0 16:06:56 -113.442022 11.2405 BFGS: 1 16:06:56 -115.421415 11.6725 BFGS: 2 16:06:56 -116.936920 10.8614 BFGS: 3 16:06:56 -118.348458 10.8739 BFGS: 4 16:06:56 -119.600545 9.3910 BFGS: 5 16:06:56 -120.682062 8.4234 BFGS: 6 16:06:56 -121.581790 7.6168 BFGS: 7 16:06:56 -122.240818 6.2269 BFGS: 8 16:06:56 -122.732462 5.2757 BFGS: 9 16:06:56 -123.076966 4.3568 BFGS: 10 16:06:56 -123.335653 3.6938 BFGS: 11 16:06:56 -123.570346 3.0724 BFGS: 12 16:06:56 -123.793691 4.1386 BFGS: 13 16:06:56 -124.024381 5.1290 BFGS: 14 16:06:56 -124.259743 6.1115 BFGS: 15 16:06:56 -124.524342 6.9653 BFGS: 16 16:06:56 -124.837518 7.5685 BFGS: 17 16:06:56 -125.122898 8.1526 BFGS: 18 16:06:57 -125.581030 8.4595 BFGS: 19 16:06:57 -126.049440 8.5117 BFGS: 20 16:06:57 -126.393576 12.8189 BFGS: 21 16:06:57 -127.048700 10.7319 BFGS: 22 16:06:57 -127.739925 8.5812 BFGS: 23 16:06:57 -128.393054 8.4815 BFGS: 24 16:06:57 -128.810529 14.2797 BFGS: 25 16:06:57 -129.698383 10.9165 BFGS: 26 16:06:58 -130.532763 11.1111 BFGS: 27 16:06:59 -131.436496 10.6061 BFGS: 28 16:06:59 -132.198161 12.4149 BFGS: 29 16:06:59 -132.979692 13.9910 BFGS: 30 16:06:59 -133.704166 15.8812 BFGS: 31 16:06:59 -131.332399 55.7190 BFGS: 32 16:06:59 -134.970965 20.4150 BFGS: 33 16:07:00 -136.660672 14.0822 BFGS: 34 16:07:00 -137.775140 16.2623 BFGS: 35 16:07:00 -138.847399 18.1225 BFGS: 36 16:07:00 -139.918667 19.9614 BFGS: 37 16:07:01 -140.989642 21.7804 BFGS: 38 16:07:01 -142.052135 23.5646 BFGS: 39 16:07:01 -143.101418 25.3333 BFGS: 40 16:07:02 -144.127974 27.0654 BFGS: 41 16:07:02 -145.127202 28.7747 BFGS: 42 16:07:02 -146.087605 30.9346 BFGS: 43 16:07:02 -147.008992 34.6355 BFGS: 44 16:07:02 -147.881231 38.6918 BFGS: 45 16:07:03 -148.713373 41.5685 BFGS: 46 16:07:03 -149.502057 44.9128 BFGS: 47 16:07:03 -150.263378 46.8323 BFGS: 48 16:07:04 -150.998155 48.7938 BFGS: 49 16:07:04 -151.723059 49.7762 BFGS: 50 16:07:04 -152.443994 50.2922 BFGS: 51 16:07:04 -153.169382 50.2698 BFGS: 52 16:07:05 -153.901592 49.7516 BFGS: 53 16:07:05 -154.648416 48.8588 BFGS: 54 16:07:05 -155.412921 47.4827 BFGS: 55 16:07:06 -156.203042 45.7745 BFGS: 56 16:07:06 -157.020775 43.5690 BFGS: 57 16:07:06 -157.865954 40.9862 BFGS: 58 16:07:07 -158.715083 37.9056 BFGS: 59 16:07:07 -159.490473 34.6282 BFGS: 60 16:07:07 -160.163854 31.2127 BFGS: 61 16:07:07 -160.710713 27.9093 BFGS: 62 16:07:08 -161.133105 24.9850 BFGS: 63 16:07:08 -161.475489 22.6703 BFGS: 64 16:07:08 -161.795667 20.9709 BFGS: 65 16:07:09 -162.124001 19.7823 BFGS: 66 16:07:09 -162.472738 18.9146 BFGS: 67 16:07:09 -162.844336 18.2418 BFGS: 68 16:07:09 -163.236122 17.6901 BFGS: 69 16:07:10 -163.645023 17.2417 BFGS: 70 16:07:10 -164.065866 16.8424 BFGS: 71 16:07:10 -164.496346 16.5121 BFGS: 72 16:07:10 -164.933415 16.2547 BFGS: 73 16:07:11 -165.375465 16.0206 BFGS: 74 16:07:11 -165.820692 15.7952 BFGS: 75 16:07:11 -166.268921 15.5625 BFGS: 76 16:07:12 -166.717974 15.4689 BFGS: 77 16:07:12 -167.165870 16.9111 BFGS: 78 16:07:12 -167.611573 18.6232 BFGS: 79 16:07:12 -168.054459 20.3579 BFGS: 80 16:07:12 -168.493917 22.1238 BFGS: 81 16:07:13 -168.929483 23.9412 BFGS: 82 16:07:13 -169.360276 25.8067 BFGS: 83 16:07:13 -169.784954 27.7542 BFGS: 84 16:07:13 -170.204085 29.7986 BFGS: 85 16:07:13 -170.617743 31.9436 BFGS: 86 16:07:14 -171.026058 34.2555 BFGS: 87 16:07:14 -171.430499 36.7014 BFGS: 88 16:07:14 -171.833777 39.3545 BFGS: 89 16:07:14 -172.238667 42.2204 BFGS: 90 16:07:15 -172.648808 45.3225 BFGS: 91 16:07:15 -173.067825 48.6286 BFGS: 92 16:07:15 -173.497082 52.1887 BFGS: 93 16:07:15 -173.937027 55.9119 BFGS: 94 16:07:15 -174.385850 59.7475 BFGS: 95 16:07:15 -174.842785 63.4762 BFGS: 96 16:07:16 -175.311677 66.7859 BFGS: 97 16:07:16 -175.828405 68.8793 BFGS: 98 16:07:16 -176.524175 68.5444 BFGS: 99 16:07:16 -177.798133 63.7272 BFGS: 100 16:07:16 -179.687737 58.3823 BFGS: 101 16:07:16 -181.372460 56.8787 BFGS: 102 16:07:16 -183.033200 53.5087 BFGS: 103 16:07:16 -184.610399 51.2912 BFGS: 104 16:07:17 -186.242778 47.3749 BFGS: 105 16:07:17 -187.868560 39.3470 BFGS: 106 16:07:17 -189.274833 36.0835 BFGS: 107 16:07:17 -190.484763 34.2852 BFGS: 108 16:07:17 -191.084266 39.9283 BFGS: 109 16:07:17 -191.676384 28.6897 BFGS: 110 16:07:17 -192.624540 20.8642 BFGS: 111 16:07:18 -193.668061 20.1784 BFGS: 112 16:07:18 -194.713104 20.9974 BFGS: 113 16:07:18 -195.791949 21.5061 BFGS: 114 16:07:18 -196.913152 21.8504 BFGS: 115 16:07:18 -198.075786 22.1352 BFGS: 116 16:07:18 -199.284655 22.3890 BFGS: 117 16:07:18 -200.537135 22.6401 BFGS: 118 16:07:19 -201.831333 22.9108 BFGS: 119 16:07:19 -203.160191 23.1805 BFGS: 120 16:07:19 -204.518573 23.4930 BFGS: 121 16:07:19 -205.901967 23.8523 BFGS: 122 16:07:19 -207.306465 24.2204 BFGS: 123 16:07:20 -208.729054 24.6481 BFGS: 124 16:07:20 -210.166253 25.0893 BFGS: 125 16:07:20 -211.615583 25.7026 BFGS: 126 16:07:20 -213.087189 28.1628 BFGS: 127 16:07:20 -214.570944 30.6075 BFGS: 128 16:07:20 -216.075904 33.0636 BFGS: 129 16:07:20 -217.596129 35.4029 BFGS: 130 16:07:20 -219.138026 37.6347 BFGS: 131 16:07:21 -220.674769 39.3655 BFGS: 132 16:07:21 -222.222199 40.7654 BFGS: 133 16:07:21 -223.712560 41.0357 BFGS: 134 16:07:21 -225.165121 40.5689 BFGS: 135 16:07:21 -226.422552 38.0921 BFGS: 136 16:07:21 -227.609327 36.9523 BFGS: 137 16:07:21 -228.441147 37.3545 BFGS: 138 16:07:21 -229.406888 35.0581 BFGS: 139 16:07:22 -229.967875 33.5446 BFGS: 140 16:07:22 -230.916783 25.2683 BFGS: 141 16:07:22 -231.791902 14.7626 BFGS: 142 16:07:22 -232.647983 13.4236 BFGS: 143 16:07:22 -233.222281 10.8931 BFGS: 144 16:07:22 -233.409499 8.6261 BFGS: 145 16:07:22 -233.492879 10.7011 BFGS: 146 16:07:22 -233.623618 14.6817 BFGS: 147 16:07:22 -233.714359 17.6370 BFGS: 148 16:07:22 -233.793395 19.8726 BFGS: 149 16:07:23 -233.838394 20.8990 BFGS: 150 16:07:23 -233.866515 21.6903 BFGS: 151 16:07:23 -233.881164 22.2833 BFGS: 152 16:07:23 -233.889593 22.9837 BFGS: 153 16:07:23 -233.893017 23.3453 BFGS: 154 16:07:23 -233.895149 23.8563 BFGS: 155 16:07:23 -233.895386 23.8886 BFGS: 156 16:07:23 -233.896960 23.9912 BFGS: 157 16:07:23 -233.899389 24.0652 BFGS: 158 16:07:23 -233.907373 24.2021 BFGS: 159 16:07:24 -233.926703 24.4045 BFGS: 160 16:07:24 -233.979273 24.7659 BFGS: 161 16:07:24 -234.116877 25.4266 BFGS: 162 16:07:24 -234.486345 26.6824 BFGS: 163 16:07:24 -235.059759 27.7612 BFGS: 164 16:07:24 -235.671277 28.0944 BFGS: 165 16:07:24 -236.324205 27.8064 BFGS: 166 16:07:24 -237.007582 26.9991 BFGS: 167 16:07:24 -237.711102 25.6841 BFGS: 168 16:07:25 -238.425583 25.3476 BFGS: 169 16:07:25 -239.152470 25.5640 BFGS: 170 16:07:25 -239.870346 25.0734 BFGS: 171 16:07:25 -240.569201 23.6926 BFGS: 172 16:07:25 -241.221404 21.5501 BFGS: 173 16:07:25 -241.816033 18.4654 BFGS: 174 16:07:25 -242.317422 14.5625 BFGS: 175 16:07:25 -242.702231 9.9007 BFGS: 176 16:07:25 -242.937840 4.9821 BFGS: 177 16:07:25 -243.030519 1.1860 BFGS: 178 16:07:26 -243.038521 0.5837 BFGS: 179 16:07:26 -243.040048 0.5632 BFGS: 180 16:07:26 -243.040905 0.2026 BFGS: 181 16:07:26 -243.041051 0.0913 BFGS: 182 16:07:26 -243.041092 0.0384 BFGS: 183 16:07:26 -243.041099 0.0107 BFGS: 184 16:07:26 -243.041100 0.0055 BFGS: 185 16:07:26 -243.041100 0.0008 BFGS: 186 16:07:26 -243.041100 0.0002 BFGS: 187 16:07:26 -243.041100 0.0000 BFGS: 188 16:07:26 -243.041100 0.0000 BFGS: 189 16:07:26 -243.041100 0.0000 BFGS: 190 16:07:26 -243.041100 0.0000 BFGS: 191 16:07:26 -243.041100 0.0000 BFGS: 192 16:07:27 -243.041100 0.0000 Minimization converged after 192 steps. Maximum force component: 3.8384451162259275e-09 eV/Angstrom Maximum stress component: 2.5994764937556864e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'C', 'C', 'N', 'N'] basis = [[0. 0. 0.90396572] [0. 0. 0.28159102] [0. 0.5 0.47882014] [0.5 0.5 0.98173488] [0.5 0. 0.78185447] [0.5 0.5 0.60877763] [0. 0.5 0.10212347] [0.5 0. 0.15613265]] cellpar = Cell([2.430603131725757, 1.5486482086428308, 7.3318823604397405]) forces = [[ 0.00000000e+00 0.00000000e+00 3.00699659e-09] [ 0.00000000e+00 0.00000000e+00 -7.10608209e-10] [ 0.00000000e+00 0.00000000e+00 -3.11867288e-09] [ 0.00000000e+00 0.00000000e+00 -2.80033678e-09] [ 0.00000000e+00 0.00000000e+00 1.14477395e-09] [ 0.00000000e+00 0.00000000e+00 -1.02093839e-09] [ 0.00000000e+00 0.00000000e+00 -3.39687837e-10] [ 0.00000000e+00 0.00000000e+00 3.83844512e-09]] stress = [ 6.13587034e-11 -2.59947649e-10 -1.24347737e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -30.380137552555738 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0