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_2011pot2_ZrB__MO_728716510644_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 09:46:04 -147.365280 2.781560 BFGS: 1 09:46:04 -148.442699 1.854163 BFGS: 2 09:46:04 -149.201618 0.823929 BFGS: 3 09:46:05 -149.484592 0.752937 BFGS: 4 09:46:05 -149.556610 0.733222 BFGS: 5 09:46:06 -149.668232 0.676424 BFGS: 6 09:46:06 -149.758751 0.608752 BFGS: 7 09:46:06 -149.842911 0.538119 BFGS: 8 09:46:06 -149.917239 0.469204 BFGS: 9 09:46:06 -149.975227 0.404526 BFGS: 10 09:46:06 -150.013214 0.346160 BFGS: 11 09:46:06 -150.034522 0.308922 BFGS: 12 09:46:07 -150.058668 0.280734 BFGS: 13 09:46:07 -150.087358 0.521121 BFGS: 14 09:46:07 -150.133724 0.299443 BFGS: 15 09:46:07 -150.170043 0.375253 BFGS: 16 09:46:07 -150.207805 0.362882 BFGS: 17 09:46:07 -150.238009 0.355009 BFGS: 18 09:46:07 -150.264076 0.340636 BFGS: 19 09:46:08 -150.287501 0.317270 BFGS: 20 09:46:08 -150.308808 0.300362 BFGS: 21 09:46:08 -150.328126 0.303472 BFGS: 22 09:46:08 -150.345440 0.303945 BFGS: 23 09:46:08 -150.360680 0.301523 BFGS: 24 09:46:08 -150.373778 0.295191 BFGS: 25 09:46:08 -150.384721 0.280936 BFGS: 26 09:46:08 -150.390203 0.269508 BFGS: 27 09:46:08 -150.397403 0.251411 BFGS: 28 09:46:08 -150.401997 0.241259 BFGS: 29 09:46:09 -150.407738 0.225864 BFGS: 30 09:46:09 -150.414529 0.213627 BFGS: 31 09:46:09 -150.425719 0.191889 BFGS: 32 09:46:09 -150.435190 0.170044 BFGS: 33 09:46:09 -150.443381 0.147581 BFGS: 34 09:46:10 -150.450381 0.124397 BFGS: 35 09:46:10 -150.456162 0.119276 BFGS: 36 09:46:10 -150.460648 0.106665 BFGS: 37 09:46:10 -150.463749 0.080451 BFGS: 38 09:46:10 -150.465350 0.043172 BFGS: 39 09:46:11 -150.466036 0.046801 BFGS: 40 09:46:11 -150.467401 0.051521 BFGS: 41 09:46:11 -150.468361 0.071807 BFGS: 42 09:46:11 -150.470041 0.083932 BFGS: 43 09:46:12 -150.472141 0.068153 BFGS: 44 09:46:12 -150.474197 0.046269 BFGS: 45 09:46:12 -150.475135 0.025718 BFGS: 46 09:46:12 -150.475373 0.019031 BFGS: 47 09:46:12 -150.475439 0.016930 BFGS: 48 09:46:12 -150.475478 0.016350 BFGS: 49 09:46:12 -150.475503 0.016388 BFGS: 50 09:46:12 -150.475526 0.016180 BFGS: 51 09:46:12 -150.475568 0.016010 BFGS: 52 09:46:12 -150.475657 0.017276 BFGS: 53 09:46:13 -150.475854 0.022269 BFGS: 54 09:46:13 -150.476271 0.034281 BFGS: 55 09:46:13 -150.476992 0.049714 BFGS: 56 09:46:13 -150.477760 0.053786 BFGS: 57 09:46:13 -150.478535 0.046515 BFGS: 58 09:46:14 -150.479127 0.024042 BFGS: 59 09:46:14 -150.479232 0.009184 BFGS: 60 09:46:14 -150.479256 0.003067 BFGS: 61 09:46:14 -150.479260 0.002002 BFGS: 62 09:46:14 -150.479261 0.000959 BFGS: 63 09:46:14 -150.479261 0.000283 BFGS: 64 09:46:14 -150.479261 0.000064 BFGS: 65 09:46:14 -150.479261 0.000016 BFGS: 66 09:46:14 -150.479261 0.000003 BFGS: 67 09:46:14 -150.479261 0.000001 BFGS: 68 09:46:14 -150.479261 0.000000 BFGS: 69 09:46:14 -150.479261 0.000000 BFGS: 70 09:46:14 -150.479261 0.000000 BFGS: 71 09:46:14 -150.479261 0.000000 BFGS: 72 09:46:14 -150.479261 0.000000 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