element(s): ['B', 'N'] AFLOW prototype label: AB_mC16_9_2a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2838', '2.8721603', '1.8649431', '136.8992', '0.49953374', '0.68410777', '0.99985522', '0.86300444', '0.55621542', '0.491823', '0.42266774', '0.5537845', '0.84067158', '0.76743865', '0.68400723', '0.32132022'] model name: Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'N', 'N'] representative atom coordinates = [[0.99953374 0.18410777 0.99985522] [0.36300444 0.05621542 0.491823 ] [0.92266774 0.0537845 0.84067158] [0.26743865 0.18400723 0.32132022]] spacegroup = 9 cell = [[3.2838, 0, 0], [0, 9.4316, 0], [-4.471528372056, 0, 4.1844993521206]] ========================================= Step Time Energy fmax BFGS: 0 12:21:59 -106.295280 1.626661 BFGS: 1 12:21:59 -106.401435 0.838298 BFGS: 2 12:21:59 -106.436658 0.415329 BFGS: 3 12:21:59 -106.462812 0.406927 BFGS: 4 12:21:59 -106.474963 0.377457 BFGS: 5 12:21:59 -106.489980 0.347045 BFGS: 6 12:21:59 -106.504699 0.282835 BFGS: 7 12:21:59 -106.517546 0.203262 BFGS: 8 12:21:59 -106.526020 0.147819 BFGS: 9 12:21:59 -106.531833 0.120367 BFGS: 10 12:21:59 -106.535268 0.112436 BFGS: 11 12:21:59 -106.536839 0.111229 BFGS: 12 12:21:59 -106.537588 0.112932 BFGS: 13 12:21:59 -106.538482 0.114579 BFGS: 14 12:21:59 -106.540197 0.116434 BFGS: 15 12:21:59 -106.543257 0.162002 BFGS: 16 12:21:59 -106.547143 0.187711 BFGS: 17 12:21:59 -106.551109 0.175953 BFGS: 18 12:21:59 -106.555064 0.143842 BFGS: 19 12:21:59 -106.558835 0.145568 BFGS: 20 12:21:59 -106.562327 0.154020 BFGS: 21 12:21:59 -106.565529 0.159733 BFGS: 22 12:21:59 -106.568501 0.173085 BFGS: 23 12:21:59 -106.571363 0.191250 BFGS: 24 12:21:59 -106.574267 0.204347 BFGS: 25 12:21:59 -106.577340 0.213224 BFGS: 26 12:21:59 -106.580644 0.219097 BFGS: 27 12:21:59 -106.584179 0.223038 BFGS: 28 12:21:59 -106.587921 0.225769 BFGS: 29 12:21:59 -106.591836 0.227724 BFGS: 30 12:21:59 -106.595895 0.229152 BFGS: 31 12:21:59 -106.600071 0.230194 BFGS: 32 12:21:59 -106.604342 0.230937 BFGS: 33 12:21:59 -106.608687 0.231436 BFGS: 34 12:21:59 -106.613092 0.231726 BFGS: 35 12:21:59 -106.617543 0.231833 BFGS: 36 12:21:59 -106.622027 0.231779 BFGS: 37 12:21:59 -106.626535 0.231579 BFGS: 38 12:21:59 -106.631059 0.231248 BFGS: 39 12:21:59 -106.635591 0.230796 BFGS: 40 12:21:59 -106.640125 0.230234 BFGS: 41 12:21:59 -106.644655 0.229571 BFGS: 42 12:21:59 -106.649177 0.228817 BFGS: 43 12:21:59 -106.653688 0.227978 BFGS: 44 12:21:59 -106.658183 0.227061 BFGS: 45 12:21:59 -106.662660 0.226072 BFGS: 46 12:21:59 -106.667117 0.225019 BFGS: 47 12:21:59 -106.671552 0.223905 BFGS: 48 12:21:59 -106.675963 0.222736 BFGS: 49 12:21:59 -106.680348 0.221517 BFGS: 50 12:21:59 -106.684706 0.220253 BFGS: 51 12:21:59 -106.689036 0.218946 BFGS: 52 12:21:59 -106.693337 0.217601 BFGS: 53 12:21:59 -106.697608 0.216221 BFGS: 54 12:21:59 -106.701848 0.214811 BFGS: 55 12:21:59 -106.706057 0.213372 BFGS: 56 12:21:59 -106.710234 0.211908 BFGS: 57 12:21:59 -106.714379 0.210421 BFGS: 58 12:21:59 -106.718491 0.208915 BFGS: 59 12:21:59 -106.722570 0.207391 BFGS: 60 12:21:59 -106.726615 0.205852 BFGS: 61 12:21:59 -106.730626 0.204300 BFGS: 62 12:21:59 -106.734603 0.202737 BFGS: 63 12:21:59 -106.738545 0.201166 BFGS: 64 12:21:59 -106.742452 0.199587 BFGS: 65 12:21:59 -106.746324 0.198003 BFGS: 66 12:21:59 -106.750162 0.196415 BFGS: 67 12:21:59 -106.753964 0.194825 BFGS: 68 12:21:59 -106.757730 0.193234 BFGS: 69 12:21:59 -106.761461 0.191644 BFGS: 70 12:21:59 -106.765156 0.190056 BFGS: 71 12:21:59 -106.768816 0.188472 BFGS: 72 12:21:59 -106.772439 0.186892 BFGS: 73 12:21:59 -106.776027 0.185318 BFGS: 74 12:21:59 -106.779579 0.183750 BFGS: 75 12:21:59 -106.783095 0.182191 BFGS: 76 12:21:59 -106.786576 0.180640 BFGS: 77 12:21:59 -106.790020 0.179098 BFGS: 78 12:21:59 -106.793429 0.177567 BFGS: 79 12:21:59 -106.796802 0.176048 BFGS: 80 12:21:59 -106.800139 0.174540 BFGS: 81 12:21:59 -106.803441 0.173046 BFGS: 82 12:21:59 -106.806707 0.171565 BFGS: 83 12:21:59 -106.809938 0.170097 BFGS: 84 12:21:59 -106.813133 0.168645 BFGS: 85 12:21:59 -106.816293 0.167208 BFGS: 86 12:21:59 -106.819419 0.165787 BFGS: 87 12:21:59 -106.822509 0.164382 BFGS: 88 12:21:59 -106.825565 0.162994 BFGS: 89 12:21:59 -106.828586 0.161622 BFGS: 90 12:21:59 -106.831573 0.160269 BFGS: 91 12:21:59 -106.834525 0.158934 BFGS: 92 12:21:59 -106.837444 0.157616 BFGS: 93 12:21:59 -106.840328 0.156318 BFGS: 94 12:21:59 -106.843179 0.155038 BFGS: 95 12:21:59 -106.845997 0.153777 BFGS: 96 12:21:59 -106.848781 0.152536 BFGS: 97 12:21:59 -106.851533 0.151314 BFGS: 98 12:21:59 -106.854251 0.150112 BFGS: 99 12:21:59 -106.856938 0.148929 BFGS: 100 12:21:59 -106.859592 0.147767 BFGS: 101 12:21:59 -106.862213 0.146625 BFGS: 102 12:21:59 -106.864803 0.145502 BFGS: 103 12:21:59 -106.867362 0.144400 BFGS: 104 12:21:59 -106.869889 0.143318 BFGS: 105 12:21:59 -106.872385 0.142257 BFGS: 106 12:21:59 -106.874851 0.141215 BFGS: 107 12:21:59 -106.877286 0.140194 BFGS: 108 12:21:59 -106.879690 0.139192 BFGS: 109 12:21:59 -106.882065 0.138211 BFGS: 110 12:21:59 -106.882943 0.337658 BFGS: 111 12:21:59 -106.889958 0.176184 BFGS: 112 12:21:59 -106.894726 0.177858 BFGS: 113 12:21:59 -106.898288 0.137041 BFGS: 114 12:21:59 -106.900200 0.163236 BFGS: 115 12:21:59 -106.902430 0.064769 BFGS: 116 12:22:00 -106.903514 0.072346 BFGS: 117 12:22:00 -106.904144 0.075917 BFGS: 118 12:22:00 -106.905141 0.068649 BFGS: 119 12:22:00 -106.906493 0.071626 BFGS: 120 12:22:00 -106.908157 0.088387 BFGS: 121 12:22:00 -106.909512 0.064914 BFGS: 122 12:22:00 -106.910256 0.040641 BFGS: 123 12:22:00 -106.910565 0.043878 BFGS: 124 12:22:00 -106.910738 0.043718 BFGS: 125 12:22:00 -106.910900 0.041004 BFGS: 126 12:22:00 -106.911102 0.036782 BFGS: 127 12:22:00 -106.911360 0.031697 BFGS: 128 12:22:00 -106.911672 0.035483 BFGS: 129 12:22:00 -106.912063 0.043486 BFGS: 130 12:22:00 -106.912576 0.044557 BFGS: 131 12:22:00 -106.913143 0.035065 BFGS: 132 12:22:00 -106.913517 0.024402 BFGS: 133 12:22:00 -106.913626 0.005707 BFGS: 134 12:22:00 -106.913637 0.001947 BFGS: 135 12:22:00 -106.913638 0.000761 BFGS: 136 12:22:00 -106.913638 0.000129 BFGS: 137 12:22:00 -106.913638 0.000024 BFGS: 138 12:22:00 -106.913638 0.000002 BFGS: 139 12:22:00 -106.913638 0.000000 BFGS: 140 12:22:00 -106.913638 0.000000 BFGS: 141 12:22:00 -106.913638 0.000000 BFGS: 142 12:22:00 -106.913638 0.000000 Minimization converged after 142 steps. Maximum force component: 5.17937299975809e-09 eV/Angstrom Maximum stress component: 6.542280171414055e-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 = [[0.99610676 0.18525855 0.9991333 ] [0.99610676 0.81474145 0.4991333 ] [0.49610676 0.68525855 0.9991333 ] [0.49610676 0.31474145 0.4991333 ] [0.36581847 0.05957782 0.4943659 ] [0.36581847 0.94042218 0.9943659 ] [0.86581847 0.55957782 0.4943659 ] [0.86581847 0.44042218 0.9943659 ] [0.91050381 0.05957782 0.83246911] [0.91050381 0.94042218 0.33246911] [0.41050381 0.55957782 0.83246911] [0.41050381 0.44042218 0.33246911] [0.28021553 0.18525855 0.32770171] [0.28021553 0.81474145 0.82770171] [0.78021553 0.68525855 0.32770171] [0.78021553 0.31474145 0.82770171]] cellpar = Cell([[2.2656239546092842, -1.690409720290935e-19, -0.007526027178811988], [-6.241851956720767e-19, 9.69404461216831, -7.137861522323607e-18], [-3.1162632545229414, -3.00956364925759e-18, 4.255815864730527]]) forces = [[-1.61481679e-09 5.23785341e-10 2.99756702e-09] [-1.61481679e-09 -5.23785341e-10 2.99756702e-09] [-1.61481679e-09 5.23785341e-10 2.99756702e-09] [-1.61481679e-09 -5.23785341e-10 2.99756702e-09] [-5.17937300e-09 3.91213804e-10 4.59530686e-09] [-5.17937300e-09 -3.91213804e-10 4.59530686e-09] [-5.17937300e-09 3.91213804e-10 4.59530686e-09] [-5.17937300e-09 -3.91213804e-10 4.59530686e-09] [ 4.17935096e-09 2.54639171e-10 -4.05133000e-09] [ 4.17935096e-09 -2.54639171e-10 -4.05133000e-09] [ 4.17935096e-09 2.54639171e-10 -4.05133000e-09] [ 4.17935096e-09 -2.54639171e-10 -4.05133000e-09] [ 2.61484481e-09 -6.16982306e-10 -3.54156688e-09] [ 2.61484481e-09 6.16982306e-10 -3.54156688e-09] [ 2.61484481e-09 -6.16982306e-10 -3.54156688e-09] [ 2.61484481e-09 6.16982306e-10 -3.54156688e-09]] stress = [-2.54382793e-10 -6.53896306e-10 6.54228017e-10 1.94729154e-28 1.39763195e-10 4.32511268e-28] energy per atom = -6.682102365193365 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0