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 09:50:01 -468.855086 0.573408 BFGS: 1 09:50:02 -468.990837 0.419812 BFGS: 2 09:50:02 -469.144535 0.342767 BFGS: 3 09:50:02 -469.200060 0.336727 BFGS: 4 09:50:02 -469.298407 0.218406 BFGS: 5 09:50:03 -469.354728 0.229720 BFGS: 6 09:50:03 -469.413681 0.209527 BFGS: 7 09:50:03 -469.457991 0.205635 BFGS: 8 09:50:03 -469.490212 0.179035 BFGS: 9 09:50:04 -469.511654 0.177137 BFGS: 10 09:50:04 -469.531446 0.170115 BFGS: 11 09:50:04 -469.546270 0.157934 BFGS: 12 09:50:04 -469.554467 0.146559 BFGS: 13 09:50:04 -469.559368 0.139309 BFGS: 14 09:50:05 -469.564629 0.133832 BFGS: 15 09:50:05 -469.571659 0.129787 BFGS: 16 09:50:05 -469.579319 0.128730 BFGS: 17 09:50:05 -469.585885 0.130259 BFGS: 18 09:50:05 -469.591459 0.131785 BFGS: 19 09:50:06 -469.597572 0.131063 BFGS: 20 09:50:06 -469.605257 0.125735 BFGS: 21 09:50:06 -469.614444 0.114234 BFGS: 22 09:50:07 -469.623362 0.100049 BFGS: 23 09:50:07 -469.632113 0.084879 BFGS: 24 09:50:07 -469.640161 0.072219 BFGS: 25 09:50:07 -469.646780 0.081145 BFGS: 26 09:50:08 -469.650269 0.066337 BFGS: 27 09:50:08 -469.652212 0.050231 BFGS: 28 09:50:09 -469.653376 0.051010 BFGS: 29 09:50:09 -469.654503 0.050435 BFGS: 30 09:50:09 -469.656089 0.054209 BFGS: 31 09:50:10 -469.657905 0.057837 BFGS: 32 09:50:11 -469.659499 0.047641 BFGS: 33 09:50:11 -469.660580 0.033916 BFGS: 34 09:50:12 -469.661277 0.032549 BFGS: 35 09:50:12 -469.661744 0.021240 BFGS: 36 09:50:13 -469.662038 0.021420 BFGS: 37 09:50:14 -469.662220 0.021890 BFGS: 38 09:50:14 -469.662368 0.021742 BFGS: 39 09:50:15 -469.662519 0.020967 BFGS: 40 09:50:16 -469.662663 0.019790 BFGS: 41 09:50:16 -469.662781 0.018717 BFGS: 42 09:50:17 -469.662871 0.018092 BFGS: 43 09:50:18 -469.662943 0.017877 BFGS: 44 09:50:19 -469.663012 0.017873 BFGS: 45 09:50:19 -469.663094 0.017886 BFGS: 46 09:50:20 -469.663212 0.017723 BFGS: 47 09:50:22 -469.663408 0.017093 BFGS: 48 09:50:22 -469.663716 0.017904 BFGS: 49 09:50:23 -469.664118 0.021067 BFGS: 50 09:50:23 -469.664503 0.018784 BFGS: 51 09:50:24 -469.664775 0.014298 BFGS: 52 09:50:25 -469.664959 0.013014 BFGS: 53 09:50:25 -469.665125 0.014371 BFGS: 54 09:50:26 -469.665324 0.015337 BFGS: 55 09:50:26 -469.665588 0.018650 BFGS: 56 09:50:27 -469.665929 0.020617 BFGS: 57 09:50:27 -469.666297 0.019051 BFGS: 58 09:50:28 -469.666598 0.017362 BFGS: 59 09:50:28 -469.666789 0.012963 BFGS: 60 09:50:28 -469.666907 0.008649 BFGS: 61 09:50:29 -469.666988 0.009560 BFGS: 62 09:50:29 -469.667039 0.007292 BFGS: 63 09:50:29 -469.667063 0.003743 BFGS: 64 09:50:30 -469.667074 0.002889 BFGS: 65 09:50:31 -469.667079 0.002938 BFGS: 66 09:50:32 -469.667083 0.002277 BFGS: 67 09:50:33 -469.667086 0.001825 BFGS: 68 09:50:34 -469.667088 0.001825 BFGS: 69 09:50:34 -469.667090 0.001127 BFGS: 70 09:50:35 -469.667091 0.000745 BFGS: 71 09:50:36 -469.667092 0.000336 BFGS: 72 09:50:36 -469.667092 0.000212 BFGS: 73 09:50:36 -469.667092 0.000056 BFGS: 74 09:50:36 -469.667092 0.000018 BFGS: 75 09:50:36 -469.667092 0.000014 BFGS: 76 09:50:37 -469.667092 0.000007 BFGS: 77 09:50:37 -469.667092 0.000002 BFGS: 78 09:50:37 -469.667092 0.000001 BFGS: 79 09:50:37 -469.667092 0.000000 BFGS: 80 09:50:38 -469.667092 0.000000 BFGS: 81 09:50:39 -469.667092 0.000000 BFGS: 82 09:50:40 -469.667092 0.000000 BFGS: 83 09:50:41 -469.667092 0.000000 BFGS: 84 09:50:42 -469.667092 0.000000 BFGS: 85 09:50:42 -469.667092 0.000000 BFGS: 86 09:50:42 -469.667092 0.000000 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