element(s): ['B'] AFLOW prototype label: A_oP28_58_3g2h Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0403', '1.1128306', '1.3731722', '0.85200534', '0.22879577', '0.33564542', '0.50803884', '0.67015317', '0.97939715', '0.15280966', '0.59256829', '0.79091291', '0.83940182', '0.71887849', '0.87435176'] model name: Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0.85200534 0.22879577 0. ] [0.33564542 0.50803884 0. ] [0.67015317 0.97939715 0. ] [0.15280966 0.59256829 0.79091291] [0.83940182 0.71887849 0.87435176]] spacegroup = 58 cell = [[5.0403, 0, 0], [0, 5.609, 0], [0, 0, 6.9212]] ========================================= Step Time Energy fmax BFGS: 0 17:02:30 -147.365280 2.7816 BFGS: 1 17:02:30 -148.442699 1.8542 BFGS: 2 17:02:30 -149.201618 0.8239 BFGS: 3 17:02:30 -149.484592 0.7529 BFGS: 4 17:02:30 -149.556610 0.7332 BFGS: 5 17:02:30 -149.668232 0.6764 BFGS: 6 17:02:30 -149.758751 0.6088 BFGS: 7 17:02:30 -149.842911 0.5381 BFGS: 8 17:02:31 -149.917239 0.4692 BFGS: 9 17:02:31 -149.975227 0.4045 BFGS: 10 17:02:31 -150.013214 0.3462 BFGS: 11 17:02:31 -150.034522 0.3089 BFGS: 12 17:02:31 -150.058668 0.2807 BFGS: 13 17:02:31 -150.087358 0.5211 BFGS: 14 17:02:31 -150.133724 0.2994 BFGS: 15 17:02:31 -150.170043 0.3753 BFGS: 16 17:02:31 -150.207805 0.3629 BFGS: 17 17:02:31 -150.238009 0.3550 BFGS: 18 17:02:31 -150.264076 0.3406 BFGS: 19 17:02:31 -150.287501 0.3173 BFGS: 20 17:02:31 -150.308808 0.3004 BFGS: 21 17:02:31 -150.328126 0.3035 BFGS: 22 17:02:31 -150.345440 0.3039 BFGS: 23 17:02:31 -150.360680 0.3015 BFGS: 24 17:02:31 -150.373778 0.2952 BFGS: 25 17:02:31 -150.384721 0.2809 BFGS: 26 17:02:31 -150.390203 0.2695 BFGS: 27 17:02:31 -150.397403 0.2514 BFGS: 28 17:02:31 -150.401997 0.2413 BFGS: 29 17:02:31 -150.407738 0.2259 BFGS: 30 17:02:31 -150.414529 0.2136 BFGS: 31 17:02:31 -150.425719 0.1919 BFGS: 32 17:02:31 -150.435190 0.1700 BFGS: 33 17:02:31 -150.443381 0.1476 BFGS: 34 17:02:31 -150.450381 0.1244 BFGS: 35 17:02:31 -150.456162 0.1193 BFGS: 36 17:02:31 -150.460648 0.1067 BFGS: 37 17:02:31 -150.463749 0.0805 BFGS: 38 17:02:31 -150.465350 0.0432 BFGS: 39 17:02:31 -150.466036 0.0468 BFGS: 40 17:02:31 -150.467401 0.0515 BFGS: 41 17:02:31 -150.468361 0.0718 BFGS: 42 17:02:31 -150.470041 0.0839 BFGS: 43 17:02:31 -150.472141 0.0682 BFGS: 44 17:02:31 -150.474197 0.0463 BFGS: 45 17:02:31 -150.475135 0.0257 BFGS: 46 17:02:31 -150.475373 0.0190 BFGS: 47 17:02:31 -150.475439 0.0169 BFGS: 48 17:02:31 -150.475478 0.0164 BFGS: 49 17:02:31 -150.475503 0.0164 BFGS: 50 17:02:31 -150.475526 0.0162 BFGS: 51 17:02:31 -150.475568 0.0160 BFGS: 52 17:02:31 -150.475657 0.0173 BFGS: 53 17:02:31 -150.475854 0.0223 BFGS: 54 17:02:31 -150.476271 0.0343 BFGS: 55 17:02:31 -150.476992 0.0497 BFGS: 56 17:02:31 -150.477760 0.0538 BFGS: 57 17:02:31 -150.478535 0.0465 BFGS: 58 17:02:31 -150.479127 0.0240 BFGS: 59 17:02:31 -150.479232 0.0092 BFGS: 60 17:02:32 -150.479256 0.0031 BFGS: 61 17:02:32 -150.479260 0.0020 BFGS: 62 17:02:32 -150.479261 0.0010 BFGS: 63 17:02:32 -150.479261 0.0003 BFGS: 64 17:02:32 -150.479261 0.0001 BFGS: 65 17:02:32 -150.479261 0.0000 BFGS: 66 17:02:32 -150.479261 0.0000 BFGS: 67 17:02:32 -150.479261 0.0000 BFGS: 68 17:02:32 -150.479261 0.0000 BFGS: 69 17:02:32 -150.479261 0.0000 BFGS: 70 17:02:32 -150.479261 0.0000 BFGS: 71 17:02:32 -150.479261 0.0000 BFGS: 72 17:02:32 -150.479261 0.0000 Minimization converged after 72 steps. Maximum force component: 7.887145735130385e-09 eV/Angstrom Maximum stress component: 4.5000054533847946e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[8.33444556e-01 2.33191514e-01 9.30991669e-36] [1.66555444e-01 7.66808486e-01 0.00000000e+00] [6.66555444e-01 7.33191514e-01 5.00000000e-01] [3.33444556e-01 2.66808486e-01 5.00000000e-01] [3.28212526e-01 4.84790338e-01 0.00000000e+00] [6.71787474e-01 5.15209662e-01 1.03443485e-36] [1.71787474e-01 9.84790338e-01 5.00000000e-01] [8.28212526e-01 1.52096624e-02 5.00000000e-01] [6.67774738e-01 9.50378155e-01 0.00000000e+00] [3.32225262e-01 4.96218448e-02 2.11588981e-36] [8.32225262e-01 4.50378155e-01 5.00000000e-01] [1.67774738e-01 5.49621845e-01 5.00000000e-01] [1.53140327e-01 5.76034122e-01 7.76491594e-01] [8.46859673e-01 4.23965878e-01 7.76491594e-01] [3.46859673e-01 7.60341222e-02 7.23508406e-01] [6.53140327e-01 9.23965878e-01 7.23508406e-01] [8.46859673e-01 4.23965878e-01 2.23508406e-01] [1.53140327e-01 5.76034122e-01 2.23508406e-01] [6.53140327e-01 9.23965878e-01 2.76491594e-01] [3.46859673e-01 7.60341222e-02 2.76491594e-01] [8.65646768e-01 7.31586870e-01 8.63516963e-01] [1.34353232e-01 2.68413130e-01 8.63516963e-01] [6.34353232e-01 2.31586870e-01 6.36483037e-01] [3.65646768e-01 7.68413130e-01 6.36483037e-01] [1.34353232e-01 2.68413130e-01 1.36483037e-01] [8.65646768e-01 7.31586870e-01 1.36483037e-01] [3.65646768e-01 7.68413130e-01 3.63516963e-01] [6.34353232e-01 2.31586870e-01 3.63516963e-01]] cellpar = Cell([[5.301829998419911, 3.517467910816564e-36, 0.0], [-2.0232961337060077e-36, 5.7358800726653145, 0.0], [0.0, 0.0, 6.70574291777966]]) forces = [[ 3.83556964e-09 7.88714574e-09 0.00000000e+00] [-3.83556964e-09 -7.88714574e-09 0.00000000e+00] [-3.83556964e-09 7.88714574e-09 0.00000000e+00] [ 3.83556964e-09 -7.88714574e-09 0.00000000e+00] [-3.56824484e-09 5.49175074e-09 0.00000000e+00] [ 3.56824484e-09 -5.49175074e-09 0.00000000e+00] [ 3.56824484e-09 5.49175074e-09 0.00000000e+00] [-3.56824484e-09 -5.49175074e-09 0.00000000e+00] [-3.13309550e-09 -1.73756927e-09 0.00000000e+00] [ 3.13309550e-09 1.73756927e-09 0.00000000e+00] [ 3.13309550e-09 -1.73756927e-09 0.00000000e+00] [-3.13309550e-09 1.73756927e-09 0.00000000e+00] [-2.87763108e-09 -5.82370634e-10 4.90866697e-09] [ 2.87763108e-09 5.82370634e-10 4.90866697e-09] [ 2.87763108e-09 -5.82370634e-10 -4.90866697e-09] [-2.87763108e-09 5.82370634e-10 -4.90866697e-09] [ 2.87763108e-09 5.82370634e-10 -4.90866697e-09] [-2.87763108e-09 -5.82370634e-10 -4.90866697e-09] [-2.87763108e-09 5.82370634e-10 4.90866697e-09] [ 2.87763108e-09 -5.82370634e-10 4.90866697e-09] [ 3.72354365e-09 -9.97875747e-10 2.08110421e-09] [-3.72354365e-09 9.97875747e-10 2.08110421e-09] [-3.72354365e-09 -9.97875747e-10 -2.08110421e-09] [ 3.72354365e-09 9.97875747e-10 -2.08110421e-09] [-3.72354365e-09 9.97875747e-10 -2.08110421e-09] [ 3.72354365e-09 -9.97875747e-10 -2.08110421e-09] [ 3.72354365e-09 9.97875747e-10 2.08110421e-09] [-3.72354365e-09 -9.97875747e-10 2.08110421e-09]] stress = [4.50000545e-10 1.55940249e-10 2.84412617e-10 0.00000000e+00 0.00000000e+00 9.43526538e-47] energy per atom = -5.374259338367496 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0