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 13:23:20 -79.881705 27.721529 BFGS: 1 13:23:20 -87.724237 20.371283 BFGS: 2 13:23:20 -94.834180 35.207788 BFGS: 3 13:23:20 -97.545867 12.059295 BFGS: 4 13:23:20 -98.661354 18.707901 BFGS: 5 13:23:21 -100.337982 7.558380 BFGS: 6 13:23:21 -101.440057 6.587962 BFGS: 7 13:23:21 -101.337049 13.756446 BFGS: 8 13:23:22 -102.266998 14.318307 BFGS: 9 13:23:22 -103.371803 6.562522 BFGS: 10 13:23:22 -103.222718 12.261762 BFGS: 11 13:23:22 -104.024513 9.938865 BFGS: 12 13:23:22 -104.079341 11.363118 BFGS: 13 13:23:22 -104.481308 12.332294 BFGS: 14 13:23:22 -104.706094 10.289192 BFGS: 15 13:23:23 -105.532418 8.932696 BFGS: 16 13:23:23 -105.668146 5.179978 BFGS: 17 13:23:23 -105.906014 2.833455 BFGS: 18 13:23:23 -105.960369 7.670422 BFGS: 19 13:23:23 -106.060457 2.450648 BFGS: 20 13:23:23 -106.127547 1.944562 BFGS: 21 13:23:24 -106.188981 1.824592 BFGS: 22 13:23:24 -106.225068 2.499830 BFGS: 23 13:23:24 -106.246404 1.729119 BFGS: 24 13:23:25 -106.261823 0.765126 BFGS: 25 13:23:25 -106.276169 0.809251 BFGS: 26 13:23:25 -106.283381 0.823082 BFGS: 27 13:23:25 -106.306986 1.088387 BFGS: 28 13:23:26 -106.322400 0.968843 BFGS: 29 13:23:26 -106.342689 0.783676 BFGS: 30 13:23:26 -106.361410 0.933590 BFGS: 31 13:23:26 -106.378929 1.410686 BFGS: 32 13:23:26 -106.395675 1.613179 BFGS: 33 13:23:26 -106.411374 1.506323 BFGS: 34 13:23:27 -106.425310 1.191298 BFGS: 35 13:23:27 -106.437469 0.847930 BFGS: 36 13:23:27 -106.448037 0.957799 BFGS: 37 13:23:27 -106.458118 1.095519 BFGS: 38 13:23:27 -106.467337 1.246274 BFGS: 39 13:23:27 -106.477289 1.252419 BFGS: 40 13:23:27 -106.485293 1.447173 BFGS: 41 13:23:27 -106.494849 1.436134 BFGS: 42 13:23:27 -106.503640 1.475337 BFGS: 43 13:23:27 -106.513180 1.494558 BFGS: 44 13:23:27 -106.522722 1.388198 BFGS: 45 13:23:27 -106.532444 1.560380 BFGS: 46 13:23:27 -106.542407 1.302710 BFGS: 47 13:23:27 -106.552148 1.358313 BFGS: 48 13:23:27 -106.562365 1.222089 BFGS: 49 13:23:27 -106.572161 1.166226 BFGS: 50 13:23:27 -106.582355 1.031566 BFGS: 51 13:23:27 -106.591469 0.943254 BFGS: 52 13:23:27 -106.600927 1.048877 BFGS: 53 13:23:27 -106.608446 0.752934 BFGS: 54 13:23:28 -106.615917 0.933697 BFGS: 55 13:23:28 -106.621084 0.556905 BFGS: 56 13:23:28 -106.625115 0.577328 BFGS: 57 13:23:28 -106.626542 0.108821 BFGS: 58 13:23:28 -106.627179 0.190046 BFGS: 59 13:23:28 -106.628512 0.274489 BFGS: 60 13:23:28 -106.630112 0.395330 BFGS: 61 13:23:28 -106.632204 0.264461 BFGS: 62 13:23:29 -106.635165 0.361476 BFGS: 63 13:23:29 -106.639713 0.332670 BFGS: 64 13:23:29 -106.644674 0.554982 BFGS: 65 13:23:29 -106.647649 0.520194 BFGS: 66 13:23:29 -106.649252 0.539857 BFGS: 67 13:23:29 -106.650064 0.398897 BFGS: 68 13:23:30 -106.650594 0.258336 BFGS: 69 13:23:30 -106.651021 0.262783 BFGS: 70 13:23:30 -106.652542 0.411704 BFGS: 71 13:23:30 -106.653391 0.311676 BFGS: 72 13:23:30 -106.653803 0.109749 BFGS: 73 13:23:30 -106.653911 0.104268 BFGS: 74 13:23:30 -106.653990 0.074360 BFGS: 75 13:23:30 -106.654061 0.076023 BFGS: 76 13:23:31 -106.654098 0.042837 BFGS: 77 13:23:31 -106.654106 0.031091 BFGS: 78 13:23:31 -106.654108 0.047596 BFGS: 79 13:23:31 -106.654114 0.062989 BFGS: 80 13:23:31 -106.654132 0.075353 BFGS: 81 13:23:32 -106.654163 0.072456 BFGS: 82 13:23:32 -106.654212 0.044512 BFGS: 83 13:23:32 -106.654268 0.031590 BFGS: 84 13:23:32 -106.654337 0.080648 BFGS: 85 13:23:32 -106.654452 0.140293 BFGS: 86 13:23:32 -106.654674 0.213187 BFGS: 87 13:23:32 -106.655096 0.314267 BFGS: 88 13:23:32 -106.655672 0.383543 BFGS: 89 13:23:33 -106.656360 0.355520 BFGS: 90 13:23:33 -106.657015 0.330741 BFGS: 91 13:23:33 -106.657680 0.397221 BFGS: 92 13:23:33 -106.658158 0.180556 BFGS: 93 13:23:33 -106.658432 0.458773 BFGS: 94 13:23:33 -106.658659 0.231038 BFGS: 95 13:23:34 -106.658975 0.096899 BFGS: 96 13:23:34 -106.659117 0.163260 BFGS: 97 13:23:34 -106.659244 0.239068 BFGS: 98 13:23:35 -106.659342 0.070739 BFGS: 99 13:23:35 -106.659361 0.155623 BFGS: 100 13:23:35 -106.659379 0.093252 BFGS: 101 13:23:35 -106.659361 0.067828 BFGS: 102 13:23:35 -106.659394 0.026055 BFGS: 103 13:23:35 -106.659395 0.011446 BFGS: 104 13:23:35 -106.659393 0.008563 BFGS: 105 13:23:35 -106.659392 0.006570 BFGS: 106 13:23:36 -106.659389 0.007712 BFGS: 107 13:23:36 -106.659388 0.008238 BFGS: 108 13:23:36 -106.659386 0.008764 BFGS: 109 13:23:36 -106.659386 0.008986 BFGS: 110 13:23:36 -106.659384 0.010494 BFGS: 111 13:23:37 -106.659383 0.011685 BFGS: 112 13:23:37 -106.659382 0.014268 BFGS: 113 13:23:37 -106.659380 0.022183 BFGS: 114 13:23:37 -106.659381 0.034902 BFGS: 115 13:23:38 -106.659387 0.057369 BFGS: 116 13:23:38 -106.659411 0.090598 BFGS: 117 13:23:38 -106.659472 0.132126 BFGS: 118 13:23:38 -106.659573 0.160048 BFGS: 119 13:23:39 -106.659694 0.162430 BFGS: 120 13:23:39 -106.659840 0.138909 BFGS: 121 13:23:39 -106.659998 0.087578 BFGS: 122 13:23:39 -106.660094 0.045543 BFGS: 123 13:23:39 -106.660120 0.012183 BFGS: 124 13:23:39 -106.660091 0.062585 BFGS: 125 13:23:39 -106.660114 0.016083 BFGS: 126 13:23:39 -106.660120 0.023214 BFGS: 127 13:23:39 -106.660117 0.008830 BFGS: 128 13:23:39 -106.660119 0.002054 BFGS: 129 13:23:39 -106.660121 0.001208 BFGS: 130 13:23:39 -106.660123 0.001219 BFGS: 131 13:23:39 -106.660123 0.000687 BFGS: 132 13:23:40 -106.660123 0.000196 BFGS: 133 13:23:40 -106.660123 0.000056 BFGS: 134 13:23:40 -106.660123 0.000011 BFGS: 135 13:23:40 -106.660123 0.000002 BFGS: 136 13:23:41 -106.660123 0.000000 BFGS: 137 13:23:41 -106.660123 0.000000 BFGS: 138 13:23:41 -106.660123 0.000000 BFGS: 139 13:23:41 -106.660123 0.000000 BFGS: 140 13:23:41 -106.660123 0.000000 BFGS: 141 13:23:41 -106.660123 0.000000 BFGS: 142 13:23:42 -106.660123 0.000000 BFGS: 143 13:23:42 -106.660123 0.000000 BFGS: 144 13:23:42 -106.660123 0.000000 BFGS: 145 13:23:42 -106.660123 0.000000 BFGS: 146 13:23:42 -106.660123 0.000000 BFGS: 147 13:23:42 -106.660123 0.000000 BFGS: 148 13:23:42 -106.660123 0.000000 Minimization converged after 148 steps. Maximum force component: 2.8366873909110975e-09 eV/Angstrom Maximum stress component: 9.567154529720652e-11 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 = [[7.35642129e-04 0.00000000e+00 3.48397441e-03] [5.00735642e-01 5.00000000e-01 3.48397441e-03] [7.94924572e-01 4.65446528e-33 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 0.00000000e+00 5.76297052e-01] [9.44090726e-01 5.00000000e-01 5.76297052e-01] [4.88539090e-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 1.45452040e-33 3.83775295e-01] [1.95827226e-01 5.00000000e-01 3.83775295e-01]] cellpar = Cell([[14.020999915464007, -3.6135783652918014e-17, -1.0458659685740541], [4.658393277045641e-18, 2.6481992911276544, 3.989520414270185e-18], [-0.09471830501690212, 6.387367403571658e-18, 4.885445971533471]]) forces = [[ 6.76912144e-10 -1.61141655e-27 5.52525071e-11] [ 6.76912144e-10 -1.61141655e-27 5.52525071e-11] [-7.31553688e-10 1.31338849e-27 -3.99671939e-10] [-7.31553688e-10 1.31338849e-27 -3.99671939e-10] [-3.47060350e-10 1.37353093e-27 4.06316037e-10] [-3.47060350e-10 1.37353093e-27 4.06316037e-10] [ 2.14308843e-09 -5.52748930e-27 -1.63186265e-10] [ 2.14308843e-09 -5.52748930e-27 -1.63186265e-10] [-1.51546097e-09 7.02428693e-28 -2.43071840e-09] [-1.51546097e-09 7.02428693e-28 -2.43071840e-09] [ 5.74869025e-10 2.14459895e-27 2.83668739e-09] [ 5.74869025e-10 2.14459895e-27 2.83668739e-09] [ 7.98579930e-10 -2.02289127e-27 -3.15697713e-11] [ 7.98579930e-10 -2.02289127e-27 -3.15697713e-11] [-1.59937384e-09 3.62785312e-27 -2.73105787e-10] [-1.59937384e-09 3.62785312e-27 -2.73105787e-10]] stress = [-9.56715453e-11 -6.02222333e-11 1.52559799e-11 1.10729177e-29 -5.15966285e-12 1.63824444e-28] energy per atom = -6.610578161987875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0