element(s): ['B', 'N'] AFLOW prototype label: AB_mC16_8_4a_4a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.103', '0.19170419', '0.335427', '89.3428', '0.99992306', '0.00078696576', '0.19996927', '0.57308228', '0.8657208', '0.61946441', '0.53158946', '0.50119416', '0.98074911', '0.6564571', '0.50589514', '0.15643052', '0.64689774', '0.55682484', '0.31235543', '0.60735972'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N'] representative atom coordinates = [[7.6940000e-05 0.0000000e+00 9.9921303e-01] [8.0003073e-01 0.0000000e+00 4.2691772e-01] [1.3427920e-01 0.0000000e+00 3.8053559e-01] [4.6841054e-01 0.0000000e+00 4.9880584e-01] [1.9250890e-02 0.0000000e+00 3.4354290e-01] [4.9410486e-01 0.0000000e+00 8.4356948e-01] [3.5310226e-01 0.0000000e+00 4.4317516e-01] [6.8764457e-01 0.0000000e+00 3.9264028e-01]] spacegroup = 8 cell = [[13.103, 0, 0], [0, 2.5119, 0], [0.050412026974429, 0, 4.3948108761966]] ========================================= Step Time Energy fmax BFGS: 0 11:29:31 -79.881705 27.721529 BFGS: 1 11:29:31 -87.724237 20.371283 BFGS: 2 11:29:32 -94.834180 35.207788 BFGS: 3 11:29:33 -97.545867 12.059295 BFGS: 4 11:29:33 -98.661354 18.707901 BFGS: 5 11:29:34 -100.337982 7.558380 BFGS: 6 11:29:34 -101.440057 6.587962 BFGS: 7 11:29:35 -101.337049 13.756446 BFGS: 8 11:29:36 -102.266999 14.318307 BFGS: 9 11:29:36 -103.371803 6.562521 BFGS: 10 11:29:37 -103.222719 12.261759 BFGS: 11 11:29:37 -104.024514 9.938862 BFGS: 12 11:29:37 -104.079340 11.363113 BFGS: 13 11:29:38 -104.481308 12.332303 BFGS: 14 11:29:38 -104.706094 10.289196 BFGS: 15 11:29:39 -105.532419 8.932682 BFGS: 16 11:29:39 -105.668146 5.179997 BFGS: 17 11:29:39 -105.906014 2.833469 BFGS: 18 11:29:40 -105.960369 7.670407 BFGS: 19 11:29:40 -106.060457 2.450639 BFGS: 20 11:29:40 -106.127546 1.944633 BFGS: 21 11:29:41 -106.188979 1.824658 BFGS: 22 11:29:41 -106.225068 2.499501 BFGS: 23 11:29:42 -106.246404 1.729081 BFGS: 24 11:29:42 -106.261824 0.765175 BFGS: 25 11:29:43 -106.276168 0.809334 BFGS: 26 11:29:43 -106.283380 0.823073 BFGS: 27 11:29:43 -106.306977 1.088363 BFGS: 28 11:29:44 -106.322393 0.968933 BFGS: 29 11:29:44 -106.342681 0.783699 BFGS: 30 11:29:44 -106.361402 0.933331 BFGS: 31 11:29:44 -106.378921 1.410442 BFGS: 32 11:29:44 -106.395667 1.613051 BFGS: 33 11:29:45 -106.411368 1.506280 BFGS: 34 11:29:45 -106.425305 1.191350 BFGS: 35 11:29:45 -106.437465 0.847930 BFGS: 36 11:29:45 -106.448033 0.957721 BFGS: 37 11:29:46 -106.458114 1.095487 BFGS: 38 11:29:47 -106.467332 1.246188 BFGS: 39 11:29:47 -106.477285 1.252455 BFGS: 40 11:29:47 -106.485288 1.446946 BFGS: 41 11:29:48 -106.494842 1.435961 BFGS: 42 11:29:48 -106.503635 1.475604 BFGS: 43 11:29:49 -106.513175 1.493246 BFGS: 44 11:29:49 -106.522721 1.390521 BFGS: 45 11:29:50 -106.532459 1.557704 BFGS: 46 11:29:51 -106.542423 1.295516 BFGS: 47 11:29:51 -106.552163 1.356005 BFGS: 48 11:29:52 -106.562374 1.219255 BFGS: 49 11:29:52 -106.572165 1.164223 BFGS: 50 11:29:52 -106.582352 1.030181 BFGS: 51 11:29:52 -106.591462 0.942136 BFGS: 52 11:29:52 -106.600918 1.048624 BFGS: 53 11:29:52 -106.608435 0.752655 BFGS: 54 11:29:52 -106.615908 0.934128 BFGS: 55 11:29:52 -106.621078 0.557581 BFGS: 56 11:29:52 -106.625113 0.577876 BFGS: 57 11:29:52 -106.626544 0.108959 BFGS: 58 11:29:52 -106.627182 0.189935 BFGS: 59 11:29:52 -106.628514 0.274389 BFGS: 60 11:29:52 -106.630109 0.394832 BFGS: 61 11:29:52 -106.632197 0.264844 BFGS: 62 11:29:53 -106.635154 0.361420 BFGS: 63 11:29:53 -106.639700 0.332761 BFGS: 64 11:29:53 -106.644666 0.554332 BFGS: 65 11:29:53 -106.647646 0.520676 BFGS: 66 11:29:53 -106.649259 0.537417 BFGS: 67 11:29:53 -106.650060 0.400319 BFGS: 68 11:29:54 -106.650600 0.258001 BFGS: 69 11:29:54 -106.651019 0.261288 BFGS: 70 11:29:54 -106.652560 0.407212 BFGS: 71 11:29:55 -106.653396 0.304802 BFGS: 72 11:29:55 -106.653800 0.112021 BFGS: 73 11:29:56 -106.653907 0.104988 BFGS: 74 11:29:56 -106.653989 0.073724 BFGS: 75 11:29:57 -106.654060 0.078018 BFGS: 76 11:29:57 -106.654098 0.043429 BFGS: 77 11:29:58 -106.654106 0.031398 BFGS: 78 11:29:58 -106.654108 0.048376 BFGS: 79 11:29:58 -106.654114 0.063451 BFGS: 80 11:29:58 -106.654132 0.074753 BFGS: 81 11:29:59 -106.654163 0.070302 BFGS: 82 11:29:59 -106.654210 0.041234 BFGS: 83 11:29:59 -106.654264 0.033248 BFGS: 84 11:29:59 -106.654332 0.081235 BFGS: 85 11:29:59 -106.654446 0.139530 BFGS: 86 11:30:00 -106.654667 0.210488 BFGS: 87 11:30:00 -106.655089 0.308195 BFGS: 88 11:30:00 -106.655662 0.376205 BFGS: 89 11:30:00 -106.656347 0.349648 BFGS: 90 11:30:01 -106.657000 0.324157 BFGS: 91 11:30:01 -106.657662 0.397301 BFGS: 92 11:30:01 -106.658160 0.164028 BFGS: 93 11:30:01 -106.658447 0.450071 BFGS: 94 11:30:01 -106.658672 0.239255 BFGS: 95 11:30:02 -106.658986 0.129755 BFGS: 96 11:30:02 -106.659113 0.139041 BFGS: 97 11:30:02 -106.659254 0.196273 BFGS: 98 11:30:03 -106.659331 0.070441 BFGS: 99 11:30:03 -106.659365 0.112997 BFGS: 100 11:30:03 -106.659388 0.083984 BFGS: 101 11:30:03 -106.659281 0.173812 BFGS: 102 11:30:04 -106.659401 0.013266 BFGS: 103 11:30:04 -106.659398 0.009668 BFGS: 104 11:30:04 -106.659395 0.014420 BFGS: 105 11:30:05 -106.659393 0.010331 BFGS: 106 11:30:05 -106.659391 0.007742 BFGS: 107 11:30:05 -106.659389 0.007887 BFGS: 108 11:30:06 -106.659387 0.008190 BFGS: 109 11:30:06 -106.659386 0.008245 BFGS: 110 11:30:06 -106.659386 0.008935 BFGS: 111 11:30:06 -106.659385 0.009831 BFGS: 112 11:30:06 -106.659384 0.012095 BFGS: 113 11:30:06 -106.659383 0.018165 BFGS: 114 11:30:06 -106.659383 0.028311 BFGS: 115 11:30:06 -106.659384 0.043411 BFGS: 116 11:30:06 -106.659393 0.065275 BFGS: 117 11:30:07 -106.659418 0.094653 BFGS: 118 11:30:07 -106.659458 0.117274 BFGS: 119 11:30:07 -106.659507 0.128461 BFGS: 120 11:30:08 -106.659571 0.128501 BFGS: 121 11:30:08 -106.659653 0.115351 BFGS: 122 11:30:08 -106.659749 0.086839 BFGS: 123 11:30:09 -106.659830 0.060695 BFGS: 124 11:30:09 -106.659890 0.040897 BFGS: 125 11:30:10 -106.659909 0.067973 BFGS: 126 11:30:10 -106.659953 0.048329 BFGS: 127 11:30:10 -106.659968 0.071196 BFGS: 128 11:30:11 -106.659983 0.080107 BFGS: 129 11:30:11 -106.660030 0.070555 BFGS: 130 11:30:12 -106.660036 0.061145 BFGS: 131 11:30:12 -106.660055 0.052269 BFGS: 132 11:30:12 -106.660088 0.052846 BFGS: 133 11:30:13 -106.660093 0.030986 BFGS: 134 11:30:13 -106.660104 0.030273 BFGS: 135 11:30:13 -106.660111 0.021322 BFGS: 136 11:30:14 -106.660121 0.016528 BFGS: 137 11:30:14 -106.660126 0.010065 BFGS: 138 11:30:14 -106.660127 0.003322 BFGS: 139 11:30:15 -106.660127 0.005574 BFGS: 140 11:30:15 -106.660126 0.004768 BFGS: 141 11:30:15 -106.660125 0.001841 BFGS: 142 11:30:16 -106.660124 0.000652 BFGS: 143 11:30:16 -106.660123 0.000120 BFGS: 144 11:30:16 -106.660123 0.000010 BFGS: 145 11:30:17 -106.660123 0.000004 BFGS: 146 11:30:17 -106.660123 0.000002 BFGS: 147 11:30:17 -106.660123 0.000000 BFGS: 148 11:30:18 -106.660123 0.000000 BFGS: 149 11:30:18 -106.660123 0.000000 Minimization converged after 149 steps. Maximum force component: 8.186898727647109e-09 eV/Angstrom Maximum stress component: 2.0876611530457067e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[7.35642068e-04 0.00000000e+00 3.48397435e-03] [5.00735642e-01 5.00000000e-01 3.48397435e-03] [7.94924572e-01 0.00000000e+00 4.32004481e-01] [2.94924572e-01 5.00000000e-01 4.32004481e-01] [1.40158287e-01 0.00000000e+00 3.58481205e-01] [6.40158287e-01 5.00000000e-01 3.58481205e-01] [4.44090726e-01 8.14531423e-33 5.76297052e-01] [9.44090726e-01 5.00000000e-01 5.76297052e-01] [4.88539089e-02 0.00000000e+00 2.53024577e-01] [5.48853909e-01 5.00000000e-01 2.53024577e-01] [4.82855082e-01 0.00000000e+00 8.45461418e-01] [9.82855082e-01 5.00000000e-01 8.45461418e-01] [3.49454546e-01 0.00000000e+00 4.75871999e-01] [8.49454546e-01 5.00000000e-01 4.75871999e-01] [6.95827226e-01 0.00000000e+00 3.83775295e-01] [1.95827226e-01 5.00000000e-01 3.83775295e-01]] cellpar = Cell([[13.986552324587613, -6.990022804191021e-17, -1.4347920680989066], [1.5602029361835791e-18, 2.6481992912041745, 9.043967417531068e-18], [0.04097527845938505, 1.5466041619374054e-17, 4.886192273788165]]) forces = [[ 7.84463349e-10 1.28093568e-26 5.14041296e-09] [ 7.84463349e-10 1.28093568e-26 5.14041296e-09] [ 7.21344360e-09 -2.98956873e-26 1.18073256e-09] [ 7.21344360e-09 -2.98956873e-26 1.18073256e-09] [-7.58728936e-09 2.92291672e-26 -1.93344220e-09] [-7.58728936e-09 2.92291672e-26 -1.93344220e-09] [ 2.30341036e-10 -9.62623492e-27 -2.66844403e-09] [ 2.30341036e-10 -9.62623492e-27 -2.66844403e-09] [ 1.80996453e-09 4.93720518e-27 4.17794691e-09] [ 1.80996453e-09 4.93720518e-27 4.17794691e-09] [ 2.87023043e-10 -1.43086013e-26 -4.04708271e-09] [ 2.87023043e-10 -1.43086013e-26 -4.04708271e-09] [-8.18689873e-09 2.83653774e-26 -3.07666066e-09] [-8.18689873e-09 2.83653774e-26 -3.07666066e-09] [ 5.44895441e-09 -2.15105971e-26 1.22653552e-09] [ 5.44895441e-09 -2.15105971e-26 1.22653552e-09]] stress = [-2.08766115e-10 -5.94006743e-11 -1.67951429e-10 6.13807595e-29 -1.21318329e-10 1.14446192e-28] energy per atom = -6.6105781619972666 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0