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 16:35:30 -468.855086 0.573408 BFGS: 1 16:35:30 -468.990837 0.419812 BFGS: 2 16:35:30 -469.144535 0.342767 BFGS: 3 16:35:30 -469.200060 0.336727 BFGS: 4 16:35:30 -469.298407 0.218406 BFGS: 5 16:35:30 -469.354728 0.229720 BFGS: 6 16:35:30 -469.413681 0.209527 BFGS: 7 16:35:30 -469.457991 0.205635 BFGS: 8 16:35:30 -469.490212 0.179035 BFGS: 9 16:35:30 -469.511654 0.177137 BFGS: 10 16:35:30 -469.531446 0.170115 BFGS: 11 16:35:30 -469.546270 0.157934 BFGS: 12 16:35:31 -469.554467 0.146559 BFGS: 13 16:35:31 -469.559368 0.139309 BFGS: 14 16:35:31 -469.564629 0.133832 BFGS: 15 16:35:31 -469.571659 0.129787 BFGS: 16 16:35:31 -469.579319 0.128730 BFGS: 17 16:35:31 -469.585885 0.130259 BFGS: 18 16:35:31 -469.591459 0.131785 BFGS: 19 16:35:31 -469.597572 0.131063 BFGS: 20 16:35:31 -469.605257 0.125735 BFGS: 21 16:35:31 -469.614444 0.114234 BFGS: 22 16:35:31 -469.623362 0.100049 BFGS: 23 16:35:31 -469.632113 0.084879 BFGS: 24 16:35:31 -469.640161 0.072219 BFGS: 25 16:35:31 -469.646780 0.081145 BFGS: 26 16:35:31 -469.650269 0.066337 BFGS: 27 16:35:31 -469.652212 0.050231 BFGS: 28 16:35:31 -469.653376 0.051010 BFGS: 29 16:35:31 -469.654503 0.050435 BFGS: 30 16:35:31 -469.656089 0.054209 BFGS: 31 16:35:32 -469.657905 0.057837 BFGS: 32 16:35:32 -469.659499 0.047641 BFGS: 33 16:35:32 -469.660580 0.033916 BFGS: 34 16:35:32 -469.661277 0.032549 BFGS: 35 16:35:32 -469.661744 0.021240 BFGS: 36 16:35:32 -469.662038 0.021420 BFGS: 37 16:35:32 -469.662220 0.021890 BFGS: 38 16:35:32 -469.662368 0.021742 BFGS: 39 16:35:32 -469.662519 0.020967 BFGS: 40 16:35:32 -469.662663 0.019790 BFGS: 41 16:35:32 -469.662781 0.018717 BFGS: 42 16:35:32 -469.662871 0.018092 BFGS: 43 16:35:32 -469.662943 0.017877 BFGS: 44 16:35:32 -469.663012 0.017873 BFGS: 45 16:35:33 -469.663094 0.017886 BFGS: 46 16:35:33 -469.663212 0.017723 BFGS: 47 16:35:33 -469.663408 0.017093 BFGS: 48 16:35:33 -469.663716 0.017904 BFGS: 49 16:35:33 -469.664118 0.021067 BFGS: 50 16:35:33 -469.664503 0.018784 BFGS: 51 16:35:33 -469.664775 0.014298 BFGS: 52 16:35:34 -469.664959 0.013014 BFGS: 53 16:35:34 -469.665125 0.014371 BFGS: 54 16:35:34 -469.665324 0.015337 BFGS: 55 16:35:35 -469.665588 0.018650 BFGS: 56 16:35:35 -469.665929 0.020617 BFGS: 57 16:35:35 -469.666297 0.019051 BFGS: 58 16:35:35 -469.666598 0.017362 BFGS: 59 16:35:36 -469.666789 0.012963 BFGS: 60 16:35:36 -469.666907 0.008649 BFGS: 61 16:35:36 -469.666988 0.009560 BFGS: 62 16:35:36 -469.667039 0.007292 BFGS: 63 16:35:37 -469.667063 0.003743 BFGS: 64 16:35:37 -469.667074 0.002889 BFGS: 65 16:35:37 -469.667079 0.002938 BFGS: 66 16:35:37 -469.667083 0.002277 BFGS: 67 16:35:38 -469.667086 0.001825 BFGS: 68 16:35:38 -469.667088 0.001825 BFGS: 69 16:35:38 -469.667090 0.001127 BFGS: 70 16:35:38 -469.667091 0.000745 BFGS: 71 16:35:39 -469.667092 0.000336 BFGS: 72 16:35:39 -469.667092 0.000212 BFGS: 73 16:35:39 -469.667092 0.000056 BFGS: 74 16:35:39 -469.667092 0.000018 BFGS: 75 16:35:40 -469.667092 0.000014 BFGS: 76 16:35:40 -469.667092 0.000007 BFGS: 77 16:35:40 -469.667092 0.000002 BFGS: 78 16:35:40 -469.667092 0.000001 BFGS: 79 16:35:41 -469.667092 0.000000 BFGS: 80 16:35:41 -469.667092 0.000000 BFGS: 81 16:35:41 -469.667092 0.000000 BFGS: 82 16:35:41 -469.667092 0.000000 BFGS: 83 16:35:42 -469.667092 0.000000 BFGS: 84 16:35:42 -469.667092 0.000000 BFGS: 85 16:35:42 -469.667092 0.000000 BFGS: 86 16:35:42 -469.667092 0.000000 Minimization converged after 86 steps. Maximum force component: 9.185031624170392e-09 eV/Angstrom Maximum stress component: 2.5705883780809733e-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 = [[8.30064209e-34 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.90120872e-01 9.45836383e-01] [5.51046614e-33 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 3.23434905e-33 5.41636169e-02] [8.09879128e-01 0.00000000e+00 5.41636169e-02] [0.00000000e+00 1.28392875e-01 8.51178794e-01] [1.45644091e-32 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 6.88726092e-33 1.48821206e-01] [2.90078407e-33 3.80652969e-01 5.22846812e-01] [5.84427663e-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 0.00000000e+00 4.77153188e-01] [0.00000000e+00 2.36903370e-01 6.02087924e-01] [0.00000000e+00 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 1.50682615e-32 3.97912076e-01] [0.00000000e+00 3.81670265e-01 6.77318901e-01] [0.00000000e+00 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 1.45355451e-32 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, 5.572918552828058e-37, -6.003882677051921e-39], [-7.708493612145684e-37, 10.122843434128203, 4.880421238592397e-18], [2.807030103838682e-37, 1.1669797887699042e-17, 24.004628267136315]]) forces = [[ 2.49547357e-31 2.49547357e-31 8.28463684e-30] [ 2.49547357e-31 3.45219275e-48 7.10111729e-30] [ 4.99094715e-31 4.08311912e-09 -4.82822392e-09] [ 4.99094715e-31 -4.08311912e-09 -4.82822392e-09] [-4.08311912e-09 -2.34772967e-27 -4.82822392e-09] [ 4.08311912e-09 -2.34822876e-27 -4.82822392e-09] [-2.54467617e-46 4.08311912e-09 4.82822392e-09] [ 3.67387257e-46 -4.08311912e-09 4.82822392e-09] [ 4.08311912e-09 2.34698103e-27 4.82822392e-09] [-4.08311912e-09 2.34723057e-27 4.82822392e-09] [ 1.24773679e-31 -1.17022150e-09 4.44219927e-09] [-1.06057627e-30 1.17022150e-09 4.44219927e-09] [ 1.17022150e-09 2.15956553e-27 4.44219927e-09] [-1.17022150e-09 2.15956553e-27 4.44219927e-09] [ 4.99094715e-31 -1.17022150e-09 -4.44219927e-09] [-4.99094715e-31 1.17022150e-09 -4.44219927e-09] [-1.17022150e-09 -2.15956553e-27 -4.44219927e-09] [ 1.17022150e-09 -2.15931598e-27 -4.44219927e-09] [-1.74683150e-30 -9.18503162e-09 3.10212718e-09] [ 1.74683150e-30 9.18503162e-09 3.10212718e-09] [ 9.18503162e-09 1.50834194e-27 3.10212718e-09] [-9.18503162e-09 1.50859148e-27 3.10212718e-09] [-9.98189429e-31 -9.18503162e-09 -3.10212718e-09] [ 1.99637886e-30 9.18503162e-09 -3.10212718e-09] [-9.18503162e-09 -1.50909058e-27 -3.10212718e-09] [ 9.18503162e-09 -1.50809239e-27 -3.10212718e-09] [-4.70430493e-46 5.83243708e-09 -2.24850796e-09] [ 9.98189429e-31 -5.83243708e-09 -2.24850796e-09] [-5.83243708e-09 -1.09310726e-27 -2.24850796e-09] [ 5.83243708e-09 -1.09310726e-27 -2.24850796e-09] [ 4.99094715e-31 5.83243708e-09 2.24850796e-09] [-2.49547357e-31 -5.83243708e-09 2.24850796e-09] [ 5.83243708e-09 1.09310726e-27 2.24850796e-09] [-5.83243708e-09 1.09360636e-27 2.24850796e-09] [ 1.24773679e-30 -5.02910434e-09 4.13999714e-09] [-1.24773679e-30 5.02910434e-09 4.13999714e-09] [ 5.02910434e-09 2.01314971e-27 4.13999714e-09] [-5.02910434e-09 2.01314971e-27 4.13999714e-09] [ 4.99094715e-31 -5.02910434e-09 -4.13999714e-09] [-4.31375629e-46 5.02910434e-09 -4.13999714e-09] [-5.02910434e-09 -2.01240107e-27 -4.13999714e-09] [ 5.02910434e-09 -2.01314971e-27 -4.13999714e-09] [ 1.43160198e-09 2.11212402e-09 1.00797788e-09] [-1.43160198e-09 -2.11212402e-09 1.00797788e-09] [-2.11212402e-09 1.43160198e-09 1.00797788e-09] [ 2.11212402e-09 -1.43160198e-09 1.00797788e-09] [-1.43160198e-09 2.11212402e-09 -1.00797788e-09] [ 1.43160198e-09 -2.11212402e-09 -1.00797788e-09] [ 2.11212402e-09 1.43160198e-09 -1.00797788e-09] [-2.11212402e-09 -1.43160198e-09 -1.00797788e-09] [-1.43160198e-09 -2.11212402e-09 -1.00797788e-09] [ 1.43160198e-09 2.11212402e-09 -1.00797788e-09] [ 2.11212402e-09 -1.43160198e-09 -1.00797788e-09] [-2.11212402e-09 1.43160198e-09 -1.00797788e-09] [ 1.43160198e-09 -2.11212402e-09 1.00797788e-09] [-1.43160198e-09 2.11212402e-09 1.00797788e-09] [-2.11212402e-09 -1.43160198e-09 1.00797788e-09] [ 2.11212402e-09 1.43160198e-09 1.00797788e-09] [ 3.40799159e-10 -3.85783916e-09 -2.32253733e-10] [-3.40799159e-10 3.85783916e-09 -2.32253733e-10] [ 3.85783916e-09 3.40799159e-10 -2.32253733e-10] [-3.85783916e-09 -3.40799159e-10 -2.32253733e-10] [-3.40799159e-10 -3.85783916e-09 2.32253733e-10] [ 3.40799159e-10 3.85783916e-09 2.32253733e-10] [-3.85783916e-09 3.40799159e-10 2.32253733e-10] [ 3.85783916e-09 -3.40799159e-10 2.32253733e-10] [-3.40799159e-10 3.85783916e-09 2.32253733e-10] [ 3.40799159e-10 -3.85783916e-09 2.32253733e-10] [-3.85783916e-09 -3.40799159e-10 2.32253733e-10] [ 3.85783916e-09 3.40799159e-10 2.32253733e-10] [ 3.40799159e-10 3.85783916e-09 -2.32253733e-10] [-3.40799159e-10 -3.85783916e-09 -2.32253733e-10] [ 3.85783916e-09 -3.40799159e-10 -2.32253733e-10] [-3.85783916e-09 3.40799159e-10 -2.32253733e-10] [ 6.00362153e-10 -1.26993123e-09 1.74458374e-09] [-6.00362153e-10 1.26993123e-09 1.74458374e-09] [ 1.26993123e-09 6.00362153e-10 1.74458374e-09] [-1.26993123e-09 -6.00362153e-10 1.74458374e-09] [-6.00362153e-10 -1.26993123e-09 -1.74458374e-09] [ 6.00362153e-10 1.26993123e-09 -1.74458374e-09] [-1.26993123e-09 6.00362153e-10 -1.74458374e-09] [ 1.26993123e-09 -6.00362153e-10 -1.74458374e-09] [-6.00362153e-10 1.26993123e-09 -1.74458374e-09] [ 6.00362153e-10 -1.26993123e-09 -1.74458374e-09] [-1.26993123e-09 -6.00362153e-10 -1.74458374e-09] [ 1.26993123e-09 6.00362153e-10 -1.74458374e-09] [ 6.00362153e-10 1.26993123e-09 1.74458374e-09] [-6.00362153e-10 -1.26993123e-09 1.74458374e-09] [ 1.26993123e-09 -6.00362153e-10 1.74458374e-09] [-1.26993123e-09 6.00362153e-10 1.74458374e-09] [-6.28182402e-09 3.84832574e-09 -2.26480750e-09] [ 6.28182402e-09 -3.84832574e-09 -2.26480750e-09] [-3.84832574e-09 -6.28182402e-09 -2.26480750e-09] [ 3.84832574e-09 6.28182402e-09 -2.26480750e-09] [ 6.28182402e-09 3.84832574e-09 2.26480750e-09] [-6.28182402e-09 -3.84832574e-09 2.26480750e-09] [ 3.84832574e-09 -6.28182402e-09 2.26480750e-09] [-3.84832574e-09 6.28182402e-09 2.26480750e-09] [ 6.28182402e-09 -3.84832574e-09 2.26480750e-09] [-6.28182402e-09 3.84832574e-09 2.26480750e-09] [ 3.84832574e-09 6.28182402e-09 2.26480750e-09] [-3.84832574e-09 -6.28182402e-09 2.26480750e-09] [-6.28182402e-09 -3.84832574e-09 -2.26480750e-09] [ 6.28182402e-09 3.84832574e-09 -2.26480750e-09] [-3.84832574e-09 6.28182402e-09 -2.26480750e-09] [ 3.84832574e-09 -6.28182402e-09 -2.26480750e-09]] stress = [-2.57058838e-11 -2.57058838e-11 1.43455202e-11 3.10691409e-27 1.24390455e-48 9.23453667e-64] energy per atom = -4.430821619236562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0