element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 17:24:32 -468.855086 0.5734 BFGS: 1 17:24:32 -468.990837 0.4198 BFGS: 2 17:24:32 -469.144535 0.3428 BFGS: 3 17:24:32 -469.200060 0.3367 BFGS: 4 17:24:32 -469.298407 0.2184 BFGS: 5 17:24:32 -469.354728 0.2297 BFGS: 6 17:24:33 -469.413681 0.2095 BFGS: 7 17:24:33 -469.457991 0.2056 BFGS: 8 17:24:34 -469.490212 0.1790 BFGS: 9 17:24:34 -469.511654 0.1771 BFGS: 10 17:24:34 -469.531446 0.1701 BFGS: 11 17:24:35 -469.546270 0.1579 BFGS: 12 17:24:35 -469.554467 0.1466 BFGS: 13 17:24:35 -469.559368 0.1393 BFGS: 14 17:24:36 -469.564629 0.1338 BFGS: 15 17:24:36 -469.571659 0.1298 BFGS: 16 17:24:36 -469.579319 0.1287 BFGS: 17 17:24:36 -469.585885 0.1303 BFGS: 18 17:24:36 -469.591459 0.1318 BFGS: 19 17:24:37 -469.597572 0.1311 BFGS: 20 17:24:37 -469.605257 0.1257 BFGS: 21 17:24:37 -469.614444 0.1142 BFGS: 22 17:24:38 -469.623362 0.1000 BFGS: 23 17:24:38 -469.632113 0.0849 BFGS: 24 17:24:38 -469.640161 0.0722 BFGS: 25 17:24:39 -469.646780 0.0811 BFGS: 26 17:24:39 -469.650269 0.0663 BFGS: 27 17:24:39 -469.652212 0.0502 BFGS: 28 17:24:39 -469.653376 0.0510 BFGS: 29 17:24:40 -469.654503 0.0504 BFGS: 30 17:24:40 -469.656089 0.0542 BFGS: 31 17:24:40 -469.657905 0.0578 BFGS: 32 17:24:40 -469.659499 0.0476 BFGS: 33 17:24:40 -469.660580 0.0339 BFGS: 34 17:24:40 -469.661277 0.0325 BFGS: 35 17:24:41 -469.661744 0.0212 BFGS: 36 17:24:41 -469.662038 0.0214 BFGS: 37 17:24:41 -469.662220 0.0219 BFGS: 38 17:24:41 -469.662368 0.0217 BFGS: 39 17:24:41 -469.662519 0.0210 BFGS: 40 17:24:41 -469.662663 0.0198 BFGS: 41 17:24:42 -469.662781 0.0187 BFGS: 42 17:24:42 -469.662871 0.0181 BFGS: 43 17:24:42 -469.662943 0.0179 BFGS: 44 17:24:42 -469.663012 0.0179 BFGS: 45 17:24:42 -469.663094 0.0179 BFGS: 46 17:24:42 -469.663212 0.0177 BFGS: 47 17:24:42 -469.663408 0.0171 BFGS: 48 17:24:42 -469.663716 0.0179 BFGS: 49 17:24:43 -469.664118 0.0211 BFGS: 50 17:24:43 -469.664503 0.0188 BFGS: 51 17:24:43 -469.664775 0.0143 BFGS: 52 17:24:43 -469.664959 0.0130 BFGS: 53 17:24:43 -469.665125 0.0144 BFGS: 54 17:24:44 -469.665324 0.0153 BFGS: 55 17:24:44 -469.665588 0.0187 BFGS: 56 17:24:44 -469.665929 0.0206 BFGS: 57 17:24:44 -469.666297 0.0191 BFGS: 58 17:24:44 -469.666598 0.0174 BFGS: 59 17:24:44 -469.666789 0.0130 BFGS: 60 17:24:44 -469.666907 0.0086 BFGS: 61 17:24:44 -469.666988 0.0096 BFGS: 62 17:24:44 -469.667039 0.0073 BFGS: 63 17:24:45 -469.667063 0.0037 BFGS: 64 17:24:45 -469.667074 0.0029 BFGS: 65 17:24:45 -469.667079 0.0029 BFGS: 66 17:24:45 -469.667083 0.0023 BFGS: 67 17:24:45 -469.667086 0.0018 BFGS: 68 17:24:45 -469.667088 0.0018 BFGS: 69 17:24:45 -469.667090 0.0011 BFGS: 70 17:24:45 -469.667091 0.0007 BFGS: 71 17:24:45 -469.667092 0.0003 BFGS: 72 17:24:45 -469.667092 0.0002 BFGS: 73 17:24:45 -469.667092 0.0001 BFGS: 74 17:24:45 -469.667092 0.0000 BFGS: 75 17:24:45 -469.667092 0.0000 BFGS: 76 17:24:46 -469.667092 0.0000 BFGS: 77 17:24:46 -469.667092 0.0000 BFGS: 78 17:24:46 -469.667092 0.0000 BFGS: 79 17:24:46 -469.667092 0.0000 BFGS: 80 17:24:46 -469.667092 0.0000 BFGS: 81 17:24:46 -469.667092 0.0000 BFGS: 82 17:24:46 -469.667092 0.0000 BFGS: 83 17:24:46 -469.667092 0.0000 BFGS: 84 17:24:46 -469.667092 0.0000 BFGS: 85 17:24:46 -469.667092 0.0000 BFGS: 86 17:24:47 -469.667092 0.0000 Minimization converged after 86 steps. Maximum force component: 9.18502202074123e-09 eV/Angstrom Maximum stress component: 2.5705828174908972e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.59215861e-33 1.39514767e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.49074869e-33 1.90120872e-01 9.45836383e-01] [0.00000000e+00 8.09879128e-01 9.45836383e-01] [3.09879128e-01 5.00000000e-01 4.45836383e-01] [6.90120872e-01 5.00000000e-01 4.45836383e-01] [5.00000000e-01 6.90120872e-01 5.54163617e-01] [5.00000000e-01 3.09879128e-01 5.54163617e-01] [1.90120872e-01 0.00000000e+00 5.41636169e-02] [8.09879128e-01 0.00000000e+00 5.41636169e-02] [2.31906800e-33 1.28392875e-01 8.51178794e-01] [5.83374135e-33 8.71607125e-01 8.51178794e-01] [3.71607125e-01 5.00000000e-01 3.51178794e-01] [6.28392875e-01 5.00000000e-01 3.51178794e-01] [5.00000000e-01 6.28392875e-01 6.48821206e-01] [5.00000000e-01 3.71607125e-01 6.48821206e-01] [1.28392875e-01 0.00000000e+00 1.48821206e-01] [8.71607125e-01 0.00000000e+00 1.48821206e-01] [4.22537189e-33 3.80652969e-01 5.22846812e-01] [1.72099066e-33 6.19347031e-01 5.22846812e-01] [1.19347031e-01 5.00000000e-01 2.28468116e-02] [8.80652969e-01 5.00000000e-01 2.28468116e-02] [5.00000000e-01 8.80652969e-01 9.77153188e-01] [5.00000000e-01 1.19347031e-01 9.77153188e-01] [3.80652969e-01 0.00000000e+00 4.77153188e-01] [6.19347031e-01 1.08445821e-33 4.77153188e-01] [1.18092786e-33 2.36903370e-01 6.02087924e-01] [1.21778641e-32 7.63096630e-01 6.02087924e-01] [2.63096630e-01 5.00000000e-01 1.02087924e-01] [7.36903370e-01 5.00000000e-01 1.02087924e-01] [5.00000000e-01 7.36903370e-01 8.97912076e-01] [5.00000000e-01 2.63096630e-01 8.97912076e-01] [2.36903370e-01 0.00000000e+00 3.97912076e-01] [7.63096630e-01 1.30515497e-32 3.97912076e-01] [5.49938121e-33 3.81670265e-01 6.77318901e-01] [6.03056024e-33 6.18329735e-01 6.77318901e-01] [1.18329735e-01 5.00000000e-01 1.77318901e-01] [8.81670265e-01 5.00000000e-01 1.77318901e-01] [5.00000000e-01 8.81670265e-01 8.22681099e-01] [5.00000000e-01 1.18329735e-01 8.22681099e-01] [3.81670265e-01 0.00000000e+00 3.22681099e-01] [6.18329735e-01 0.00000000e+00 3.22681099e-01] [1.84129107e-01 3.15464835e-01 4.70890281e-01] [8.15870893e-01 6.84535165e-01 4.70890281e-01] [1.84535165e-01 6.84129107e-01 9.70890281e-01] [8.15464835e-01 3.15870893e-01 9.70890281e-01] [3.15870893e-01 8.15464835e-01 2.91097190e-02] [6.84129107e-01 1.84535165e-01 2.91097190e-02] [3.15464835e-01 1.84129107e-01 5.29109719e-01] [6.84535165e-01 8.15870893e-01 5.29109719e-01] [3.15870893e-01 1.84535165e-01 2.91097190e-02] [6.84129107e-01 8.15464835e-01 2.91097190e-02] [3.15464835e-01 8.15870893e-01 5.29109719e-01] [6.84535165e-01 1.84129107e-01 5.29109719e-01] [1.84129107e-01 6.84535165e-01 4.70890281e-01] [8.15870893e-01 3.15464835e-01 4.70890281e-01] [1.84535165e-01 3.15870893e-01 9.70890281e-01] [8.15464835e-01 6.84129107e-01 9.70890281e-01] [2.03673256e-01 1.20486041e-01 6.10790572e-01] [7.96326744e-01 8.79513959e-01 6.10790572e-01] [3.79513959e-01 7.03673256e-01 1.10790572e-01] [6.20486041e-01 2.96326744e-01 1.10790572e-01] [2.96326744e-01 6.20486041e-01 8.89209428e-01] [7.03673256e-01 3.79513959e-01 8.89209428e-01] [1.20486041e-01 2.03673256e-01 3.89209428e-01] [8.79513959e-01 7.96326744e-01 3.89209428e-01] [2.96326744e-01 3.79513959e-01 8.89209428e-01] [7.03673256e-01 6.20486041e-01 8.89209428e-01] [1.20486041e-01 7.96326744e-01 3.89209428e-01] [8.79513959e-01 2.03673256e-01 3.89209428e-01] [2.03673256e-01 8.79513959e-01 6.10790572e-01] [7.96326744e-01 1.20486041e-01 6.10790572e-01] [3.79513959e-01 2.96326744e-01 1.10790572e-01] [6.20486041e-01 7.03673256e-01 1.10790572e-01] [3.23543035e-01 2.34566760e-01 6.81962703e-01] [6.76456965e-01 7.65433240e-01 6.81962703e-01] [2.65433240e-01 8.23543035e-01 1.81962703e-01] [7.34566760e-01 1.76456965e-01 1.81962703e-01] [1.76456965e-01 7.34566760e-01 8.18037297e-01] [8.23543035e-01 2.65433240e-01 8.18037297e-01] [2.34566760e-01 3.23543035e-01 3.18037297e-01] [7.65433240e-01 6.76456965e-01 3.18037297e-01] [1.76456965e-01 2.65433240e-01 8.18037297e-01] [8.23543035e-01 7.34566760e-01 8.18037297e-01] [2.34566760e-01 6.76456965e-01 3.18037297e-01] [7.65433240e-01 3.23543035e-01 3.18037297e-01] [3.23543035e-01 7.65433240e-01 6.81962703e-01] [6.76456965e-01 2.34566760e-01 6.81962703e-01] [2.65433240e-01 1.76456965e-01 1.81962703e-01] [7.34566760e-01 8.23543035e-01 1.81962703e-01] [1.87534821e-01 3.83675331e-01 7.31849800e-01] [8.12465179e-01 6.16324669e-01 7.31849800e-01] [1.16324669e-01 6.87534821e-01 2.31849800e-01] [8.83675331e-01 3.12465179e-01 2.31849800e-01] [3.12465179e-01 8.83675331e-01 7.68150200e-01] [6.87534821e-01 1.16324669e-01 7.68150200e-01] [3.83675331e-01 1.87534821e-01 2.68150200e-01] [6.16324669e-01 8.12465179e-01 2.68150200e-01] [3.12465179e-01 1.16324669e-01 7.68150200e-01] [6.87534821e-01 8.83675331e-01 7.68150200e-01] [3.83675331e-01 8.12465179e-01 2.68150200e-01] [6.16324669e-01 1.87534821e-01 2.68150200e-01] [1.87534821e-01 6.16324669e-01 7.31849800e-01] [8.12465179e-01 3.83675331e-01 7.31849800e-01] [1.16324669e-01 3.12465179e-01 2.31849800e-01] [8.83675331e-01 6.87534821e-01 2.31849800e-01]] cellpar = Cell([[10.122843434128205, -5.79630812747944e-37, 3.3587662563641555e-40], [8.390955335854564e-37, 10.122843434128203, 7.334350956502608e-19], [-1.5703434761324674e-38, 1.763300993200292e-18, 24.004628267136315]]) forces = [[ 2.02757228e-31 2.49547357e-31 3.31385474e-29] [-3.09695644e-69 3.47749804e-49 4.73407820e-30] [ 3.41613404e-46 4.08311711e-09 -4.82825672e-09] [-3.35296271e-46 -4.08311711e-09 -4.82825672e-09] [-4.08311711e-09 -3.54667849e-28 -4.82825672e-09] [ 4.08311711e-09 -3.54667849e-28 -4.82825672e-09] [ 3.35296271e-46 4.08311711e-09 4.82825672e-09] [ 4.99094715e-31 -4.08311711e-09 4.82825672e-09] [ 4.08311711e-09 3.54231141e-28 4.82825672e-09] [-4.08311711e-09 3.54855009e-28 4.82825672e-09] [-9.99067951e-47 -1.17021682e-09 4.44220181e-09] [ 9.40947638e-47 1.17021682e-09 4.44220181e-09] [ 1.17021682e-09 3.26808620e-28 4.44220181e-09] [-1.17021682e-09 3.26559073e-28 4.44220181e-09] [-9.40947638e-47 -1.17021682e-09 -4.44220181e-09] [-4.99094715e-31 1.17021682e-09 -4.44220181e-09] [-1.17021682e-09 -3.26808620e-28 -4.44220181e-09] [ 1.17021682e-09 -3.26309526e-28 -4.44220181e-09] [-7.63387658e-46 -9.18502202e-09 3.10210925e-09] [ 3.11934197e-31 9.18502202e-09 3.10210925e-09] [ 9.18502202e-09 2.27621189e-28 3.10210925e-09] [-9.18502202e-09 2.27621189e-28 3.10210925e-09] [ 1.24773679e-31 -9.18502202e-09 -3.10210925e-09] [-1.24773679e-31 9.18502202e-09 -3.10210925e-09] [-9.18502202e-09 -2.28182671e-28 -3.10210925e-09] [ 9.18502202e-09 -2.27621189e-28 -3.10210925e-09] [ 9.98189429e-31 5.83242420e-09 -2.24852423e-09] [-4.99094715e-31 -5.83242420e-09 -2.24852423e-09] [-5.83242420e-09 -1.65169190e-28 -2.24852423e-09] [ 5.83242420e-09 -1.65668285e-28 -2.24852423e-09] [-2.49547357e-30 5.83242420e-09 2.24852423e-09] [ 9.98189429e-31 -5.83242420e-09 2.24852423e-09] [ 5.83242420e-09 1.65169190e-28 2.24852423e-09] [-5.83242420e-09 1.64670095e-28 2.24852423e-09] [-9.98189429e-31 -5.02909894e-09 4.14002373e-09] [-1.49728414e-30 5.02909894e-09 4.14002373e-09] [ 5.02909894e-09 3.06108897e-28 4.14002373e-09] [-5.02909894e-09 3.04112519e-28 4.14002373e-09] [-9.98189429e-31 -5.02909894e-09 -4.14002373e-09] [-1.49728414e-30 5.02909894e-09 -4.14002373e-09] [-5.02909894e-09 -3.04627210e-28 -4.14002373e-09] [ 5.02909894e-09 -3.03613424e-28 -4.14002373e-09] [ 1.43158904e-09 2.11211513e-09 1.00799682e-09] [-1.43158904e-09 -2.11211513e-09 1.00799682e-09] [-2.11211513e-09 1.43158904e-09 1.00799682e-09] [ 2.11211513e-09 -1.43158904e-09 1.00799682e-09] [-1.43158904e-09 2.11211513e-09 -1.00799682e-09] [ 1.43158904e-09 -2.11211513e-09 -1.00799682e-09] [ 2.11211513e-09 1.43158904e-09 -1.00799682e-09] [-2.11211513e-09 -1.43158904e-09 -1.00799682e-09] [-1.43158904e-09 -2.11211513e-09 -1.00799682e-09] [ 1.43158904e-09 2.11211513e-09 -1.00799682e-09] [ 2.11211513e-09 -1.43158904e-09 -1.00799682e-09] [-2.11211513e-09 1.43158904e-09 -1.00799682e-09] [ 1.43158904e-09 -2.11211513e-09 1.00799682e-09] [-1.43158904e-09 2.11211513e-09 1.00799682e-09] [-2.11211513e-09 -1.43158904e-09 1.00799682e-09] [ 2.11211513e-09 1.43158904e-09 1.00799682e-09] [ 3.40794058e-10 -3.85784402e-09 -2.32264380e-10] [-3.40794058e-10 3.85784402e-09 -2.32264380e-10] [ 3.85784402e-09 3.40794058e-10 -2.32264380e-10] [-3.85784402e-09 -3.40794058e-10 -2.32264380e-10] [-3.40794058e-10 -3.85784402e-09 2.32264380e-10] [ 3.40794058e-10 3.85784402e-09 2.32264380e-10] [-3.85784402e-09 3.40794058e-10 2.32264380e-10] [ 3.85784402e-09 -3.40794058e-10 2.32264380e-10] [-3.40794058e-10 3.85784402e-09 2.32264380e-10] [ 3.40794058e-10 -3.85784402e-09 2.32264380e-10] [-3.85784402e-09 -3.40794058e-10 2.32264380e-10] [ 3.85784402e-09 3.40794058e-10 2.32264380e-10] [ 3.40794058e-10 3.85784402e-09 -2.32264380e-10] [-3.40794058e-10 -3.85784402e-09 -2.32264380e-10] [ 3.85784402e-09 -3.40794058e-10 -2.32264380e-10] [-3.85784402e-09 3.40794058e-10 -2.32264380e-10] [ 6.00363723e-10 -1.26991884e-09 1.74458327e-09] [-6.00363723e-10 1.26991884e-09 1.74458327e-09] [ 1.26991884e-09 6.00363723e-10 1.74458327e-09] [-1.26991884e-09 -6.00363723e-10 1.74458327e-09] [-6.00363723e-10 -1.26991884e-09 -1.74458327e-09] [ 6.00363723e-10 1.26991884e-09 -1.74458327e-09] [-1.26991884e-09 6.00363723e-10 -1.74458327e-09] [ 1.26991884e-09 -6.00363723e-10 -1.74458327e-09] [-6.00363723e-10 1.26991884e-09 -1.74458327e-09] [ 6.00363723e-10 -1.26991884e-09 -1.74458327e-09] [-1.26991884e-09 -6.00363723e-10 -1.74458327e-09] [ 1.26991884e-09 6.00363723e-10 -1.74458327e-09] [ 6.00363723e-10 1.26991884e-09 1.74458327e-09] [-6.00363723e-10 -1.26991884e-09 1.74458327e-09] [ 1.26991884e-09 -6.00363723e-10 1.74458327e-09] [-1.26991884e-09 6.00363723e-10 1.74458327e-09] [-6.28182767e-09 3.84829794e-09 -2.26482505e-09] [ 6.28182767e-09 -3.84829794e-09 -2.26482505e-09] [-3.84829794e-09 -6.28182767e-09 -2.26482505e-09] [ 3.84829794e-09 6.28182767e-09 -2.26482505e-09] [ 6.28182767e-09 3.84829794e-09 2.26482505e-09] [-6.28182767e-09 -3.84829794e-09 2.26482505e-09] [ 3.84829794e-09 -6.28182767e-09 2.26482505e-09] [-3.84829794e-09 6.28182767e-09 2.26482505e-09] [ 6.28182767e-09 -3.84829794e-09 2.26482505e-09] [-6.28182767e-09 3.84829794e-09 2.26482505e-09] [ 3.84829794e-09 6.28182767e-09 2.26482505e-09] [-3.84829794e-09 -6.28182767e-09 2.26482505e-09] [-6.28182767e-09 -3.84829794e-09 -2.26482505e-09] [ 6.28182767e-09 3.84829794e-09 -2.26482505e-09] [-3.84829794e-09 6.28182767e-09 -2.26482505e-09] [ 3.84829794e-09 -6.28182767e-09 -2.26482505e-09]] stress = [-2.57058282e-11 -2.57058282e-11 1.43454857e-11 2.37840114e-27 -1.62320336e-33 -2.13671025e-49] energy per atom = -4.43082161923656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0