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 16:01:24 -113.442022 11.240539 BFGS: 1 16:01:25 -115.421415 11.672453 BFGS: 2 16:01:25 -116.936920 10.861403 BFGS: 3 16:01:25 -118.348458 10.873934 BFGS: 4 16:01:26 -119.600545 9.390972 BFGS: 5 16:01:26 -120.682062 8.423397 BFGS: 6 16:01:26 -121.581790 7.616828 BFGS: 7 16:01:26 -122.240818 6.226930 BFGS: 8 16:01:26 -122.732462 5.275703 BFGS: 9 16:01:26 -123.076966 4.356772 BFGS: 10 16:01:27 -123.335653 3.693833 BFGS: 11 16:01:27 -123.570346 3.072376 BFGS: 12 16:01:27 -123.793691 4.138621 BFGS: 13 16:01:27 -124.024381 5.129042 BFGS: 14 16:01:27 -124.259743 6.111476 BFGS: 15 16:01:27 -124.524342 6.965267 BFGS: 16 16:01:28 -124.837518 7.568456 BFGS: 17 16:01:28 -125.122898 8.152638 BFGS: 18 16:01:28 -125.581030 8.459495 BFGS: 19 16:01:28 -126.049440 8.511701 BFGS: 20 16:01:28 -126.393576 12.818917 BFGS: 21 16:01:29 -127.048700 10.731938 BFGS: 22 16:01:29 -127.739925 8.581236 BFGS: 23 16:01:29 -128.393054 8.481504 BFGS: 24 16:01:30 -128.810529 14.279735 BFGS: 25 16:01:30 -129.698383 10.916547 BFGS: 26 16:01:30 -130.532763 11.111088 BFGS: 27 16:01:30 -131.436496 10.606080 BFGS: 28 16:01:31 -132.198161 12.414856 BFGS: 29 16:01:31 -132.979692 13.990987 BFGS: 30 16:01:31 -133.704166 15.881166 BFGS: 31 16:01:31 -131.332399 55.719029 BFGS: 32 16:01:31 -134.970965 20.414965 BFGS: 33 16:01:32 -136.660672 14.082164 BFGS: 34 16:01:32 -137.775140 16.262306 BFGS: 35 16:01:32 -138.847399 18.122457 BFGS: 36 16:01:32 -139.918667 19.961406 BFGS: 37 16:01:33 -140.989642 21.780382 BFGS: 38 16:01:33 -142.052135 23.564578 BFGS: 39 16:01:33 -143.101418 25.333272 BFGS: 40 16:01:33 -144.127974 27.065445 BFGS: 41 16:01:34 -145.127202 28.774656 BFGS: 42 16:01:34 -146.087605 30.934609 BFGS: 43 16:01:34 -147.008992 34.635469 BFGS: 44 16:01:35 -147.881231 38.691820 BFGS: 45 16:01:35 -148.713373 41.568465 BFGS: 46 16:01:35 -149.502057 44.912770 BFGS: 47 16:01:35 -150.263378 46.832305 BFGS: 48 16:01:36 -150.998155 48.793773 BFGS: 49 16:01:36 -151.723059 49.776227 BFGS: 50 16:01:36 -152.443994 50.292225 BFGS: 51 16:01:36 -153.169382 50.269778 BFGS: 52 16:01:37 -153.901592 49.751634 BFGS: 53 16:01:37 -154.648416 48.858774 BFGS: 54 16:01:37 -155.412921 47.482741 BFGS: 55 16:01:37 -156.203042 45.774470 BFGS: 56 16:01:38 -157.020775 43.568992 BFGS: 57 16:01:38 -157.865954 40.986229 BFGS: 58 16:01:38 -158.715083 37.905572 BFGS: 59 16:01:38 -159.490473 34.628235 BFGS: 60 16:01:39 -160.163854 31.212676 BFGS: 61 16:01:39 -160.710713 27.909298 BFGS: 62 16:01:39 -161.133105 24.985005 BFGS: 63 16:01:39 -161.475489 22.670282 BFGS: 64 16:01:39 -161.795667 20.970889 BFGS: 65 16:01:39 -162.124001 19.782297 BFGS: 66 16:01:39 -162.472738 18.914596 BFGS: 67 16:01:40 -162.844336 18.241824 BFGS: 68 16:01:40 -163.236122 17.690054 BFGS: 69 16:01:40 -163.645023 17.241730 BFGS: 70 16:01:40 -164.065866 16.842365 BFGS: 71 16:01:40 -164.496346 16.512121 BFGS: 72 16:01:40 -164.933415 16.254692 BFGS: 73 16:01:40 -165.375465 16.020621 BFGS: 74 16:01:40 -165.820692 15.795185 BFGS: 75 16:01:41 -166.268921 15.562495 BFGS: 76 16:01:41 -166.717974 15.468884 BFGS: 77 16:01:41 -167.165870 16.911055 BFGS: 78 16:01:41 -167.611573 18.623240 BFGS: 79 16:01:41 -168.054459 20.357933 BFGS: 80 16:01:41 -168.493917 22.123825 BFGS: 81 16:01:41 -168.929483 23.941247 BFGS: 82 16:01:41 -169.360276 25.806696 BFGS: 83 16:01:42 -169.784954 27.754235 BFGS: 84 16:01:42 -170.204085 29.798640 BFGS: 85 16:01:42 -170.617743 31.943554 BFGS: 86 16:01:42 -171.026058 34.255544 BFGS: 87 16:01:42 -171.430499 36.701383 BFGS: 88 16:01:42 -171.833777 39.354473 BFGS: 89 16:01:42 -172.238667 42.220421 BFGS: 90 16:01:42 -172.648808 45.322545 BFGS: 91 16:01:43 -173.067825 48.628622 BFGS: 92 16:01:43 -173.497082 52.188710 BFGS: 93 16:01:43 -173.937027 55.911892 BFGS: 94 16:01:43 -174.385850 59.747481 BFGS: 95 16:01:43 -174.842785 63.476207 BFGS: 96 16:01:44 -175.311677 66.785929 BFGS: 97 16:01:44 -175.828405 68.879283 BFGS: 98 16:01:44 -176.524175 68.544390 BFGS: 99 16:01:44 -177.798133 63.727220 BFGS: 100 16:01:45 -179.687737 58.382334 BFGS: 101 16:01:45 -181.372460 56.878731 BFGS: 102 16:01:45 -183.033200 53.508719 BFGS: 103 16:01:46 -184.610399 51.291183 BFGS: 104 16:01:46 -186.242778 47.374909 BFGS: 105 16:01:46 -187.868560 39.346970 BFGS: 106 16:01:46 -189.274833 36.083454 BFGS: 107 16:01:46 -190.484763 34.285166 BFGS: 108 16:01:46 -191.084266 39.928276 BFGS: 109 16:01:47 -191.676384 28.689717 BFGS: 110 16:01:47 -192.624540 20.864156 BFGS: 111 16:01:47 -193.668061 20.178402 BFGS: 112 16:01:47 -194.713104 20.997435 BFGS: 113 16:01:47 -195.791949 21.506104 BFGS: 114 16:01:47 -196.913152 21.850448 BFGS: 115 16:01:47 -198.075786 22.135187 BFGS: 116 16:01:47 -199.284655 22.388964 BFGS: 117 16:01:47 -200.537135 22.640131 BFGS: 118 16:01:47 -201.831333 22.910780 BFGS: 119 16:01:47 -203.160191 23.180534 BFGS: 120 16:01:48 -204.518573 23.492973 BFGS: 121 16:01:48 -205.901967 23.852262 BFGS: 122 16:01:48 -207.306465 24.220377 BFGS: 123 16:01:48 -208.729054 24.648096 BFGS: 124 16:01:48 -210.166253 25.089349 BFGS: 125 16:01:49 -211.615583 25.702620 BFGS: 126 16:01:49 -213.087189 28.162790 BFGS: 127 16:01:49 -214.570944 30.607517 BFGS: 128 16:01:49 -216.075904 33.063563 BFGS: 129 16:01:50 -217.596129 35.402873 BFGS: 130 16:01:50 -219.138026 37.634688 BFGS: 131 16:01:50 -220.674769 39.365543 BFGS: 132 16:01:50 -222.222199 40.765430 BFGS: 133 16:01:50 -223.712560 41.035700 BFGS: 134 16:01:51 -225.165121 40.568879 BFGS: 135 16:01:51 -226.422552 38.092122 BFGS: 136 16:01:51 -227.609327 36.952347 BFGS: 137 16:01:51 -228.441147 37.354451 BFGS: 138 16:01:51 -229.406888 35.058073 BFGS: 139 16:01:52 -229.967875 33.544633 BFGS: 140 16:01:52 -230.916783 25.268337 BFGS: 141 16:01:52 -231.791902 14.762577 BFGS: 142 16:01:52 -232.647983 13.423645 BFGS: 143 16:01:53 -233.222281 10.893054 BFGS: 144 16:01:53 -233.409499 8.626148 BFGS: 145 16:01:53 -233.492879 10.701068 BFGS: 146 16:01:53 -233.623618 14.681710 BFGS: 147 16:01:54 -233.714359 17.637036 BFGS: 148 16:01:54 -233.793395 19.872636 BFGS: 149 16:01:54 -233.838394 20.899003 BFGS: 150 16:01:54 -233.866515 21.690302 BFGS: 151 16:01:55 -233.881164 22.283255 BFGS: 152 16:01:55 -233.889593 22.983665 BFGS: 153 16:01:55 -233.893017 23.345339 BFGS: 154 16:01:55 -233.895149 23.856313 BFGS: 155 16:01:55 -233.895386 23.888589 BFGS: 156 16:01:56 -233.896960 23.991202 BFGS: 157 16:01:56 -233.899389 24.065249 BFGS: 158 16:01:56 -233.907373 24.202119 BFGS: 159 16:01:56 -233.926703 24.404530 BFGS: 160 16:01:56 -233.979273 24.765921 BFGS: 161 16:01:57 -234.116877 25.426559 BFGS: 162 16:01:57 -234.486345 26.682391 BFGS: 163 16:01:57 -235.059759 27.761184 BFGS: 164 16:01:57 -235.671277 28.094352 BFGS: 165 16:01:58 -236.324205 27.806445 BFGS: 166 16:01:58 -237.007582 26.999116 BFGS: 167 16:01:58 -237.711102 25.684123 BFGS: 168 16:01:58 -238.425583 25.347646 BFGS: 169 16:01:58 -239.152470 25.564000 BFGS: 170 16:01:59 -239.870346 25.073366 BFGS: 171 16:01:59 -240.569201 23.692613 BFGS: 172 16:01:59 -241.221404 21.550129 BFGS: 173 16:01:59 -241.816033 18.465382 BFGS: 174 16:01:59 -242.317422 14.562499 BFGS: 175 16:02:00 -242.702231 9.900741 BFGS: 176 16:02:00 -242.937840 4.982078 BFGS: 177 16:02:00 -243.030519 1.186013 BFGS: 178 16:02:00 -243.038521 0.583707 BFGS: 179 16:02:00 -243.040048 0.563233 BFGS: 180 16:02:01 -243.040905 0.202556 BFGS: 181 16:02:01 -243.041051 0.091323 BFGS: 182 16:02:01 -243.041092 0.038445 BFGS: 183 16:02:01 -243.041099 0.010738 BFGS: 184 16:02:02 -243.041100 0.005471 BFGS: 185 16:02:02 -243.041100 0.000799 BFGS: 186 16:02:02 -243.041100 0.000165 BFGS: 187 16:02:02 -243.041100 0.000022 BFGS: 188 16:02:02 -243.041100 0.000001 BFGS: 189 16:02:03 -243.041100 0.000000 BFGS: 190 16:02:03 -243.041100 0.000000 BFGS: 191 16:02:03 -243.041100 0.000000 BFGS: 192 16:02:03 -243.041100 0.000000 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