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: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== 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 16:08:05 -120.247968 2.7189 BFGS: 1 16:08:05 -120.532908 1.2390 BFGS: 2 16:08:05 -120.605736 0.7477 BFGS: 3 16:08:05 -120.662384 0.7407 BFGS: 4 16:08:05 -120.715602 0.6933 BFGS: 5 16:08:05 -120.775236 0.5960 BFGS: 6 16:08:05 -120.829398 0.5526 BFGS: 7 16:08:05 -120.876127 0.4315 BFGS: 8 16:08:05 -120.911117 0.2814 BFGS: 9 16:08:05 -120.929547 0.2107 BFGS: 10 16:08:05 -120.934009 0.2162 BFGS: 11 16:08:05 -120.942788 0.2158 BFGS: 12 16:08:05 -120.948926 0.2149 BFGS: 13 16:08:05 -120.959981 0.2116 BFGS: 14 16:08:05 -120.968269 0.1730 BFGS: 15 16:08:05 -120.973342 0.1736 BFGS: 16 16:08:05 -120.975841 0.1197 BFGS: 17 16:08:05 -120.977834 0.0808 BFGS: 18 16:08:05 -120.979754 0.1130 BFGS: 19 16:08:05 -120.982003 0.1450 BFGS: 20 16:08:05 -120.984477 0.1366 BFGS: 21 16:08:05 -120.986397 0.0784 BFGS: 22 16:08:05 -120.987229 0.0548 BFGS: 23 16:08:05 -120.987510 0.0516 BFGS: 24 16:08:05 -120.987743 0.0527 BFGS: 25 16:08:05 -120.988252 0.0526 BFGS: 26 16:08:05 -120.989264 0.0883 BFGS: 27 16:08:05 -120.990889 0.1058 BFGS: 28 16:08:05 -120.992415 0.0747 BFGS: 29 16:08:05 -120.993122 0.0571 BFGS: 30 16:08:05 -120.993355 0.0573 BFGS: 31 16:08:05 -120.993560 0.0559 BFGS: 32 16:08:05 -120.994044 0.0592 BFGS: 33 16:08:05 -120.995103 0.0916 BFGS: 34 16:08:05 -120.997275 0.1211 BFGS: 35 16:08:05 -120.999434 0.1220 BFGS: 36 16:08:05 -121.001651 0.1178 BFGS: 37 16:08:05 -121.003785 0.1106 BFGS: 38 16:08:05 -121.005646 0.0919 BFGS: 39 16:08:05 -121.007047 0.0633 BFGS: 40 16:08:05 -121.007825 0.0443 BFGS: 41 16:08:05 -121.008016 0.0344 BFGS: 42 16:08:05 -121.008306 0.0441 BFGS: 43 16:08:05 -121.008512 0.0474 BFGS: 44 16:08:05 -121.008777 0.0387 BFGS: 45 16:08:05 -121.009000 0.0282 BFGS: 46 16:08:05 -121.009131 0.0163 BFGS: 47 16:08:05 -121.009163 0.0062 BFGS: 48 16:08:05 -121.009168 0.0032 BFGS: 49 16:08:05 -121.009169 0.0019 BFGS: 50 16:08:05 -121.009170 0.0023 BFGS: 51 16:08:05 -121.009171 0.0035 BFGS: 52 16:08:05 -121.009173 0.0045 BFGS: 53 16:08:05 -121.009176 0.0048 BFGS: 54 16:08:05 -121.009179 0.0038 BFGS: 55 16:08:05 -121.009182 0.0018 BFGS: 56 16:08:05 -121.009182 0.0004 BFGS: 57 16:08:05 -121.009182 0.0001 BFGS: 58 16:08:05 -121.009182 0.0000 BFGS: 59 16:08:05 -121.009182 0.0000 BFGS: 60 16:08:05 -121.009182 0.0000 BFGS: 61 16:08:05 -121.009182 0.0000 BFGS: 62 16:08:05 -121.009182 0.0000 BFGS: 63 16:08:05 -121.009182 0.0000 BFGS: 64 16:08:05 -121.009182 0.0000 BFGS: 65 16:08:05 -121.009182 0.0000 BFGS: 66 16:08:05 -121.009182 0.0000 BFGS: 67 16:08:05 -121.009182 0.0000 Minimization converged after 67 steps. Maximum force component: 7.041406345151272e-09 eV/Angstrom Maximum stress component: 1.3698691227933782e-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 = [[9.99379966e-01 1.25377515e-34 9.98546002e-01] [4.99379966e-01 5.00000000e-01 9.98546002e-01] [8.00382437e-01 0.00000000e+00 4.35232379e-01] [3.00382437e-01 5.00000000e-01 4.35232379e-01] [1.33220581e-01 3.85776970e-35 3.77736133e-01] [6.33220581e-01 5.00000000e-01 3.77736133e-01] [4.70201454e-01 9.16220304e-35 4.93642571e-01] [9.70201454e-01 5.00000000e-01 4.93642571e-01] [1.90235435e-02 0.00000000e+00 3.38457429e-01] [5.19023544e-01 5.00000000e-01 3.38457429e-01] [4.89845031e-01 5.78665455e-35 8.33553998e-01] [9.89845031e-01 5.00000000e-01 8.33553998e-01] [3.56004416e-01 0.00000000e+00 4.54363867e-01] [8.56004416e-01 5.00000000e-01 4.54363867e-01] [6.88842560e-01 0.00000000e+00 3.96867621e-01] [1.88842560e-01 5.00000000e-01 3.96867621e-01]] cellpar = Cell([[12.730460602444698, -1.8301758905043966e-20, 0.41231109132162275], [5.9940033735393796e-21, 2.496170188592765, 6.736905055008793e-20], [0.1897602007079094, 1.461203196133014e-19, 4.221173553736202]]) forces = [[-1.03206320e-09 1.30953847e-28 3.69434527e-09] [-1.03206320e-09 1.30953847e-28 3.69434527e-09] [-7.04140635e-09 2.64419253e-29 2.41808434e-10] [-7.04140635e-09 2.64419253e-29 2.41808434e-10] [ 2.42616022e-09 -3.00532444e-29 -6.86304472e-10] [ 2.42616022e-09 -3.00532444e-29 -6.86304472e-10] [ 4.67433066e-09 -5.97401262e-29 -1.37519269e-09] [ 4.67433066e-09 -5.97401262e-29 -1.37519269e-09] [ 6.16291455e-09 -5.97925150e-29 -1.26687202e-09] [ 6.16291455e-09 -5.97925150e-29 -1.26687202e-09] [ 2.11514639e-10 2.62326776e-29 7.70910752e-10] [ 2.11514639e-10 2.62326776e-29 7.70910752e-10] [-1.76714268e-09 -1.74022153e-29 -6.31435099e-10] [-1.76714268e-09 -1.74022153e-29 -6.31435099e-10] [-3.63430963e-09 -1.66402815e-29 -7.47258373e-10] [-3.63430963e-09 -1.66402815e-29 -7.47258373e-10]] stress = [ 7.85783556e-11 -1.36986912e-10 -3.73053925e-11 7.96768849e-33 -1.89927368e-12 -2.01184320e-31] energy per atom = -7.563073876708084 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0