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 16:06:45 -79.881705 27.7215 BFGS: 1 16:06:45 -87.724237 20.3713 BFGS: 2 16:06:45 -94.834180 35.2078 BFGS: 3 16:06:45 -97.545867 12.0593 BFGS: 4 16:06:45 -98.661354 18.7079 BFGS: 5 16:06:46 -100.337982 7.5584 BFGS: 6 16:06:46 -101.440057 6.5880 BFGS: 7 16:06:46 -101.337049 13.7564 BFGS: 8 16:06:46 -102.266999 14.3183 BFGS: 9 16:06:46 -103.371803 6.5625 BFGS: 10 16:06:46 -103.222719 12.2618 BFGS: 11 16:06:46 -104.024514 9.9389 BFGS: 12 16:06:46 -104.079340 11.3631 BFGS: 13 16:06:46 -104.481308 12.3323 BFGS: 14 16:06:46 -104.706094 10.2892 BFGS: 15 16:06:46 -105.532419 8.9327 BFGS: 16 16:06:46 -105.668146 5.1800 BFGS: 17 16:06:46 -105.906014 2.8335 BFGS: 18 16:06:46 -105.960369 7.6704 BFGS: 19 16:06:46 -106.060457 2.4506 BFGS: 20 16:06:46 -106.127546 1.9446 BFGS: 21 16:06:46 -106.188979 1.8247 BFGS: 22 16:06:46 -106.225068 2.4995 BFGS: 23 16:06:46 -106.246404 1.7291 BFGS: 24 16:06:46 -106.261824 0.7652 BFGS: 25 16:06:46 -106.276168 0.8093 BFGS: 26 16:06:46 -106.283380 0.8231 BFGS: 27 16:06:46 -106.306977 1.0884 BFGS: 28 16:06:46 -106.322393 0.9689 BFGS: 29 16:06:47 -106.342681 0.7837 BFGS: 30 16:06:47 -106.361402 0.9333 BFGS: 31 16:06:47 -106.378921 1.4104 BFGS: 32 16:06:47 -106.395667 1.6131 BFGS: 33 16:06:47 -106.411368 1.5063 BFGS: 34 16:06:47 -106.425305 1.1914 BFGS: 35 16:06:47 -106.437465 0.8479 BFGS: 36 16:06:47 -106.448033 0.9577 BFGS: 37 16:06:47 -106.458114 1.0955 BFGS: 38 16:06:47 -106.467332 1.2462 BFGS: 39 16:06:47 -106.477285 1.2525 BFGS: 40 16:06:47 -106.485288 1.4469 BFGS: 41 16:06:47 -106.494842 1.4360 BFGS: 42 16:06:47 -106.503635 1.4756 BFGS: 43 16:06:47 -106.513175 1.4932 BFGS: 44 16:06:47 -106.522721 1.3905 BFGS: 45 16:06:47 -106.532459 1.5577 BFGS: 46 16:06:47 -106.542423 1.2955 BFGS: 47 16:06:47 -106.552163 1.3560 BFGS: 48 16:06:47 -106.562374 1.2193 BFGS: 49 16:06:47 -106.572165 1.1642 BFGS: 50 16:06:47 -106.582352 1.0302 BFGS: 51 16:06:47 -106.591462 0.9421 BFGS: 52 16:06:47 -106.600918 1.0486 BFGS: 53 16:06:47 -106.608435 0.7527 BFGS: 54 16:06:47 -106.615908 0.9341 BFGS: 55 16:06:48 -106.621078 0.5576 BFGS: 56 16:06:48 -106.625113 0.5779 BFGS: 57 16:06:48 -106.626544 0.1090 BFGS: 58 16:06:48 -106.627182 0.1899 BFGS: 59 16:06:48 -106.628514 0.2744 BFGS: 60 16:06:48 -106.630109 0.3948 BFGS: 61 16:06:48 -106.632197 0.2648 BFGS: 62 16:06:48 -106.635154 0.3614 BFGS: 63 16:06:48 -106.639700 0.3328 BFGS: 64 16:06:48 -106.644666 0.5543 BFGS: 65 16:06:48 -106.647646 0.5207 BFGS: 66 16:06:48 -106.649259 0.5374 BFGS: 67 16:06:48 -106.650060 0.4003 BFGS: 68 16:06:48 -106.650600 0.2580 BFGS: 69 16:06:48 -106.651019 0.2613 BFGS: 70 16:06:48 -106.652560 0.4072 BFGS: 71 16:06:48 -106.653396 0.3048 BFGS: 72 16:06:48 -106.653800 0.1120 BFGS: 73 16:06:48 -106.653907 0.1050 BFGS: 74 16:06:48 -106.653989 0.0737 BFGS: 75 16:06:48 -106.654060 0.0780 BFGS: 76 16:06:48 -106.654098 0.0434 BFGS: 77 16:06:48 -106.654106 0.0314 BFGS: 78 16:06:48 -106.654108 0.0484 BFGS: 79 16:06:48 -106.654114 0.0635 BFGS: 80 16:06:48 -106.654132 0.0748 BFGS: 81 16:06:48 -106.654163 0.0703 BFGS: 82 16:06:48 -106.654210 0.0412 BFGS: 83 16:06:48 -106.654264 0.0332 BFGS: 84 16:06:48 -106.654332 0.0812 BFGS: 85 16:06:49 -106.654446 0.1395 BFGS: 86 16:06:49 -106.654667 0.2105 BFGS: 87 16:06:49 -106.655089 0.3082 BFGS: 88 16:06:49 -106.655662 0.3762 BFGS: 89 16:06:49 -106.656347 0.3496 BFGS: 90 16:06:49 -106.657000 0.3242 BFGS: 91 16:06:49 -106.657662 0.3973 BFGS: 92 16:06:49 -106.658160 0.1640 BFGS: 93 16:06:49 -106.658447 0.4501 BFGS: 94 16:06:49 -106.658672 0.2393 BFGS: 95 16:06:49 -106.658986 0.1298 BFGS: 96 16:06:49 -106.659113 0.1390 BFGS: 97 16:06:49 -106.659254 0.1963 BFGS: 98 16:06:49 -106.659331 0.0704 BFGS: 99 16:06:49 -106.659365 0.1130 BFGS: 100 16:06:49 -106.659388 0.0840 BFGS: 101 16:06:49 -106.659281 0.1738 BFGS: 102 16:06:49 -106.659401 0.0133 BFGS: 103 16:06:49 -106.659398 0.0097 BFGS: 104 16:06:49 -106.659395 0.0144 BFGS: 105 16:06:49 -106.659393 0.0103 BFGS: 106 16:06:49 -106.659391 0.0077 BFGS: 107 16:06:49 -106.659389 0.0079 BFGS: 108 16:06:49 -106.659387 0.0082 BFGS: 109 16:06:49 -106.659386 0.0082 BFGS: 110 16:06:49 -106.659386 0.0089 BFGS: 111 16:06:49 -106.659385 0.0098 BFGS: 112 16:06:49 -106.659384 0.0121 BFGS: 113 16:06:49 -106.659383 0.0182 BFGS: 114 16:06:49 -106.659383 0.0283 BFGS: 115 16:06:50 -106.659384 0.0434 BFGS: 116 16:06:50 -106.659393 0.0653 BFGS: 117 16:06:50 -106.659418 0.0947 BFGS: 118 16:06:50 -106.659458 0.1173 BFGS: 119 16:06:50 -106.659507 0.1285 BFGS: 120 16:06:50 -106.659571 0.1285 BFGS: 121 16:06:50 -106.659653 0.1154 BFGS: 122 16:06:50 -106.659749 0.0868 BFGS: 123 16:06:50 -106.659830 0.0607 BFGS: 124 16:06:50 -106.659890 0.0409 BFGS: 125 16:06:50 -106.659909 0.0680 BFGS: 126 16:06:50 -106.659953 0.0483 BFGS: 127 16:06:50 -106.659968 0.0712 BFGS: 128 16:06:50 -106.659983 0.0801 BFGS: 129 16:06:50 -106.660030 0.0706 BFGS: 130 16:06:50 -106.660036 0.0611 BFGS: 131 16:06:50 -106.660055 0.0523 BFGS: 132 16:06:50 -106.660088 0.0528 BFGS: 133 16:06:50 -106.660093 0.0310 BFGS: 134 16:06:50 -106.660104 0.0303 BFGS: 135 16:06:50 -106.660111 0.0213 BFGS: 136 16:06:50 -106.660121 0.0165 BFGS: 137 16:06:50 -106.660126 0.0101 BFGS: 138 16:06:50 -106.660127 0.0033 BFGS: 139 16:06:50 -106.660127 0.0056 BFGS: 140 16:06:50 -106.660126 0.0048 BFGS: 141 16:06:50 -106.660125 0.0018 BFGS: 142 16:06:50 -106.660124 0.0007 BFGS: 143 16:06:50 -106.660123 0.0001 BFGS: 144 16:06:50 -106.660123 0.0000 BFGS: 145 16:06:51 -106.660123 0.0000 BFGS: 146 16:06:51 -106.660123 0.0000 BFGS: 147 16:06:51 -106.660123 0.0000 BFGS: 148 16:06:51 -106.660123 0.0000 BFGS: 149 16:06:51 -106.660123 0.0000 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