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: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== 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 17:38:46 -467.528895 0.686429 BFGS: 1 17:38:47 -467.729558 0.554270 BFGS: 2 17:38:47 -468.037309 0.398171 BFGS: 3 17:38:47 -468.103617 0.400125 BFGS: 4 17:38:47 -468.266128 0.240162 BFGS: 5 17:38:48 -468.309723 0.229742 BFGS: 6 17:38:48 -468.349700 0.244063 BFGS: 7 17:38:48 -468.377957 0.232653 BFGS: 8 17:38:48 -468.405578 0.204117 BFGS: 9 17:38:49 -468.419674 0.197531 BFGS: 10 17:38:49 -468.428652 0.193281 BFGS: 11 17:38:49 -468.436513 0.189436 BFGS: 12 17:38:50 -468.443595 0.185611 BFGS: 13 17:38:50 -468.450374 0.181775 BFGS: 14 17:38:50 -468.459127 0.176741 BFGS: 15 17:38:50 -468.471975 0.168891 BFGS: 16 17:38:50 -468.485179 0.160689 BFGS: 17 17:38:50 -468.498371 0.152022 BFGS: 18 17:38:50 -468.510561 0.142708 BFGS: 19 17:38:50 -468.521132 0.132699 BFGS: 20 17:38:50 -468.530386 0.122061 BFGS: 21 17:38:51 -468.539307 0.110965 BFGS: 22 17:38:51 -468.548734 0.099633 BFGS: 23 17:38:51 -468.558859 0.089556 BFGS: 24 17:38:51 -468.569345 0.113806 BFGS: 25 17:38:51 -468.579620 0.124478 BFGS: 26 17:38:51 -468.589112 0.117830 BFGS: 27 17:38:51 -468.592839 0.389206 BFGS: 28 17:38:52 -468.597093 0.139500 BFGS: 29 17:38:52 -468.605317 0.114725 BFGS: 30 17:38:52 -468.610825 0.110649 BFGS: 31 17:38:52 -468.617967 0.110552 BFGS: 32 17:38:52 -468.623886 0.113914 BFGS: 33 17:38:52 -468.628909 0.117664 BFGS: 34 17:38:54 -468.633734 0.121500 BFGS: 35 17:38:54 -468.638507 0.124882 BFGS: 36 17:38:54 -468.642596 0.126991 BFGS: 37 17:38:54 -468.645087 0.126188 BFGS: 38 17:38:54 -468.648112 0.123227 BFGS: 39 17:38:54 -468.650089 0.120574 BFGS: 40 17:38:55 -468.651960 0.118260 BFGS: 41 17:38:55 -468.653588 0.116703 BFGS: 42 17:38:55 -468.655295 0.115150 BFGS: 43 17:38:56 -468.657098 0.113157 BFGS: 44 17:38:56 -468.658970 0.109953 BFGS: 45 17:38:56 -468.661071 0.104332 BFGS: 46 17:38:57 -468.663451 0.097561 BFGS: 47 17:38:57 -468.666912 0.087508 BFGS: 48 17:38:57 -468.670432 0.078474 BFGS: 49 17:38:58 -468.674045 0.070231 BFGS: 50 17:38:58 -468.677651 0.071396 BFGS: 51 17:38:58 -468.681167 0.074220 BFGS: 52 17:38:58 -468.684525 0.074282 BFGS: 53 17:38:58 -468.687668 0.071947 BFGS: 54 17:38:58 -468.690541 0.067449 BFGS: 55 17:38:58 -468.693092 0.060921 BFGS: 56 17:38:58 -468.695264 0.052389 BFGS: 57 17:38:59 -468.697001 0.041734 BFGS: 58 17:38:59 -468.698232 0.028532 BFGS: 59 17:38:59 -468.698858 0.014390 BFGS: 60 17:38:59 -468.698974 0.010015 BFGS: 61 17:38:59 -468.699138 0.004316 BFGS: 62 17:38:59 -468.699158 0.003213 BFGS: 63 17:39:00 -468.699174 0.002975 BFGS: 64 17:39:00 -468.699184 0.002529 BFGS: 65 17:39:01 -468.699192 0.002074 BFGS: 66 17:39:01 -468.699195 0.001787 BFGS: 67 17:39:01 -468.699198 0.001378 BFGS: 68 17:39:01 -468.699200 0.000844 BFGS: 69 17:39:01 -468.699201 0.000612 BFGS: 70 17:39:01 -468.699202 0.000508 BFGS: 71 17:39:01 -468.699202 0.000327 BFGS: 72 17:39:02 -468.699202 0.000139 BFGS: 73 17:39:02 -468.699202 0.000125 BFGS: 74 17:39:02 -468.699202 0.000112 BFGS: 75 17:39:02 -468.699202 0.000093 BFGS: 76 17:39:02 -468.699202 0.000082 BFGS: 77 17:39:02 -468.699202 0.000079 BFGS: 78 17:39:02 -468.699202 0.000059 BFGS: 79 17:39:02 -468.699202 0.000031 BFGS: 80 17:39:03 -468.699202 0.000019 BFGS: 81 17:39:03 -468.699202 0.000009 BFGS: 82 17:39:03 -468.699202 0.000004 BFGS: 83 17:39:03 -468.699202 0.000001 BFGS: 84 17:39:03 -468.699202 0.000001 BFGS: 85 17:39:03 -468.699202 0.000000 BFGS: 86 17:39:04 -468.699202 0.000000 BFGS: 87 17:39:04 -468.699202 0.000000 BFGS: 88 17:39:04 -468.699202 0.000000 BFGS: 89 17:39:04 -468.699202 0.000000 BFGS: 90 17:39:04 -468.699202 0.000000 BFGS: 91 17:39:04 -468.699202 0.000000 BFGS: 92 17:39:04 -468.699202 0.000000 Minimization converged after 92 steps. Maximum force component: 8.04054736333604e-09 eV/Angstrom Maximum stress component: 3.5744058171358084e-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 = [[0.00000000e+00 8.37420706e-34 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.89606692e-01 9.46013751e-01] [0.00000000e+00 8.10393308e-01 9.46013751e-01] [3.10393308e-01 5.00000000e-01 4.46013751e-01] [6.89606692e-01 5.00000000e-01 4.46013751e-01] [5.00000000e-01 6.89606692e-01 5.53986249e-01] [5.00000000e-01 3.10393308e-01 5.53986249e-01] [1.89606692e-01 4.16338631e-33 5.39862487e-02] [8.10393308e-01 0.00000000e+00 5.39862487e-02] [2.61978996e-33 1.26605423e-01 8.52765444e-01] [0.00000000e+00 8.73394577e-01 8.52765444e-01] [3.73394577e-01 5.00000000e-01 3.52765444e-01] [6.26605423e-01 5.00000000e-01 3.52765444e-01] [5.00000000e-01 6.26605423e-01 6.47234556e-01] [5.00000000e-01 3.73394577e-01 6.47234556e-01] [1.26605423e-01 4.98838912e-33 1.47234556e-01] [8.73394577e-01 0.00000000e+00 1.47234556e-01] [4.71476860e-33 3.80618616e-01 5.23663318e-01] [5.23132376e-33 6.19381384e-01 5.23663318e-01] [1.19381384e-01 5.00000000e-01 2.36633181e-02] [8.80618616e-01 5.00000000e-01 2.36633181e-02] [5.00000000e-01 8.80618616e-01 9.76336682e-01] [5.00000000e-01 1.19381384e-01 9.76336682e-01] [3.80618616e-01 0.00000000e+00 4.76336682e-01] [6.19381384e-01 0.00000000e+00 4.76336682e-01] [0.00000000e+00 2.42815564e-01 6.03212132e-01] [2.24971280e-34 7.57184436e-01 6.03212132e-01] [2.57184436e-01 5.00000000e-01 1.03212132e-01] [7.42815564e-01 5.00000000e-01 1.03212132e-01] [5.00000000e-01 7.42815564e-01 8.96787868e-01] [5.00000000e-01 2.57184436e-01 8.96787868e-01] [2.42815564e-01 4.60466688e-33 3.96787868e-01] [7.57184436e-01 2.45582234e-33 3.96787868e-01] [0.00000000e+00 3.80614112e-01 6.79254131e-01] [2.84875300e-33 6.19385888e-01 6.79254131e-01] [1.19385888e-01 5.00000000e-01 1.79254131e-01] [8.80614112e-01 5.00000000e-01 1.79254131e-01] [5.00000000e-01 8.80614112e-01 8.20745869e-01] [5.00000000e-01 1.19385888e-01 8.20745869e-01] [3.80614112e-01 0.00000000e+00 3.20745869e-01] [6.19385888e-01 1.84186675e-33 3.20745869e-01] [1.83609161e-01 3.14850559e-01 4.71198903e-01] [8.16390839e-01 6.85149441e-01 4.71198903e-01] [1.85149441e-01 6.83609161e-01 9.71198903e-01] [8.14850559e-01 3.16390839e-01 9.71198903e-01] [3.16390839e-01 8.14850559e-01 2.88010975e-02] [6.83609161e-01 1.85149441e-01 2.88010975e-02] [3.14850559e-01 1.83609161e-01 5.28801097e-01] [6.85149441e-01 8.16390839e-01 5.28801097e-01] [3.16390839e-01 1.85149441e-01 2.88010975e-02] [6.83609161e-01 8.14850559e-01 2.88010975e-02] [3.14850559e-01 8.16390839e-01 5.28801097e-01] [6.85149441e-01 1.83609161e-01 5.28801097e-01] [1.83609161e-01 6.85149441e-01 4.71198903e-01] [8.16390839e-01 3.14850559e-01 4.71198903e-01] [1.85149441e-01 3.16390839e-01 9.71198903e-01] [8.14850559e-01 6.83609161e-01 9.71198903e-01] [2.02718869e-01 1.20463828e-01 6.09463831e-01] [7.97281131e-01 8.79536172e-01 6.09463831e-01] [3.79536172e-01 7.02718869e-01 1.09463831e-01] [6.20463828e-01 2.97281131e-01 1.09463831e-01] [2.97281131e-01 6.20463828e-01 8.90536169e-01] [7.02718869e-01 3.79536172e-01 8.90536169e-01] [1.20463828e-01 2.02718869e-01 3.90536169e-01] [8.79536172e-01 7.97281131e-01 3.90536169e-01] [2.97281131e-01 3.79536172e-01 8.90536169e-01] [7.02718869e-01 6.20463828e-01 8.90536169e-01] [1.20463828e-01 7.97281131e-01 3.90536169e-01] [8.79536172e-01 2.02718869e-01 3.90536169e-01] [2.02718869e-01 8.79536172e-01 6.09463831e-01] [7.97281131e-01 1.20463828e-01 6.09463831e-01] [3.79536172e-01 2.97281131e-01 1.09463831e-01] [6.20463828e-01 7.02718869e-01 1.09463831e-01] [3.18609711e-01 2.41038705e-01 6.79522762e-01] [6.81390289e-01 7.58961295e-01 6.79522762e-01] [2.58961295e-01 8.18609711e-01 1.79522762e-01] [7.41038705e-01 1.81390289e-01 1.79522762e-01] [1.81390289e-01 7.41038705e-01 8.20477238e-01] [8.18609711e-01 2.58961295e-01 8.20477238e-01] [2.41038705e-01 3.18609711e-01 3.20477238e-01] [7.58961295e-01 6.81390289e-01 3.20477238e-01] [1.81390289e-01 2.58961295e-01 8.20477238e-01] [8.18609711e-01 7.41038705e-01 8.20477238e-01] [2.41038705e-01 6.81390289e-01 3.20477238e-01] [7.58961295e-01 3.18609711e-01 3.20477238e-01] [3.18609711e-01 7.58961295e-01 6.79522762e-01] [6.81390289e-01 2.41038705e-01 6.79522762e-01] [2.58961295e-01 1.81390289e-01 1.79522762e-01] [7.41038705e-01 8.18609711e-01 1.79522762e-01] [1.86616049e-01 3.81333637e-01 7.36693286e-01] [8.13383951e-01 6.18666363e-01 7.36693286e-01] [1.18666363e-01 6.86616049e-01 2.36693286e-01] [8.81333637e-01 3.13383951e-01 2.36693286e-01] [3.13383951e-01 8.81333637e-01 7.63306714e-01] [6.86616049e-01 1.18666363e-01 7.63306714e-01] [3.81333637e-01 1.86616049e-01 2.63306714e-01] [6.18666363e-01 8.13383951e-01 2.63306714e-01] [3.13383951e-01 1.18666363e-01 7.63306714e-01] [6.86616049e-01 8.81333637e-01 7.63306714e-01] [3.81333637e-01 8.13383951e-01 2.63306714e-01] [6.18666363e-01 1.86616049e-01 2.63306714e-01] [1.86616049e-01 6.18666363e-01 7.36693286e-01] [8.13383951e-01 3.81333637e-01 7.36693286e-01] [1.18666363e-01 3.13383951e-01 2.36693286e-01] [8.81333637e-01 6.86616049e-01 2.36693286e-01]] cellpar = Cell([[10.038146043995209, -9.867507039521562e-37, -8.258938228196782e-38], [4.293290815146086e-37, 10.038146043995221, 1.0035306017893015e-17], [-2.8248518095762237e-36, 2.3988273679795967e-17, 24.488129373433623]]) forces = [[-3.09324257e-32 5.91356603e-49 6.03678997e-31] [ 6.96379736e-68 -5.91356603e-49 -6.03678997e-31] [ 2.43240451e-47 -7.28469234e-10 -4.80950405e-10] [-2.31993193e-32 7.28469234e-10 -4.80950405e-10] [ 7.28469234e-10 -4.71628085e-28 -4.80950405e-10] [-7.28469234e-10 -4.71133166e-28 -4.80950405e-10] [-4.94918811e-31 -7.28469234e-10 4.80950405e-10] [ 4.94918811e-31 7.28469234e-10 4.80950405e-10] [-7.28469234e-10 4.71628085e-28 4.80950405e-10] [ 7.28469234e-10 4.71133166e-28 4.80950405e-10] [-2.47459405e-31 -2.49686502e-09 3.48034055e-09] [-2.47459405e-31 2.49686502e-09 3.48034055e-09] [ 2.49686502e-09 3.40880435e-27 3.48034055e-09] [-2.49686502e-09 3.40926834e-27 3.48034055e-09] [-2.47459405e-31 -2.49686502e-09 -3.48034055e-09] [-2.47459405e-31 2.49686502e-09 -3.48034055e-09] [-2.49686502e-09 -3.40929927e-27 -3.48034055e-09] [ 2.49686502e-09 -3.40880435e-27 -3.48034055e-09] [ 2.47459405e-31 3.47239780e-11 5.68010776e-10] [-2.47459405e-31 -3.47239780e-11 5.68010776e-10] [-3.47239780e-11 5.56911367e-28 5.68010776e-10] [ 3.47239780e-11 5.55921529e-28 5.68010776e-10] [ 9.89837622e-31 3.47239780e-11 -5.68010776e-10] [-4.94918811e-31 -3.47239780e-11 -5.68010776e-10] [ 3.47239780e-11 -5.55674070e-28 -5.68010776e-10] [-3.47239780e-11 -5.56045259e-28 -5.68010776e-10] [-7.42378216e-31 2.86986427e-09 -6.64701668e-11] [-9.89837622e-31 -2.86986427e-09 -6.64701668e-11] [-2.86986427e-09 -6.56082857e-29 -6.64701668e-11] [ 2.86986427e-09 -6.48659075e-29 -6.64701668e-11] [-2.47459405e-31 2.86986427e-09 6.64701668e-11] [ 4.94918811e-31 -2.86986427e-09 6.64701668e-11] [ 2.86986427e-09 6.51133669e-29 6.64701668e-11] [-2.86986427e-09 6.41235293e-29 6.64701668e-11] [ 1.23729703e-30 -8.04054736e-09 5.93846555e-09] [-8.66107919e-31 8.04054736e-09 5.93846555e-09] [ 8.04054736e-09 5.81743421e-27 5.93846555e-09] [-8.04054736e-09 5.81774354e-27 5.93846555e-09] [ 4.94918811e-31 -8.04054736e-09 -5.93846555e-09] [ 2.47459405e-31 8.04054736e-09 -5.93846555e-09] [-8.04054736e-09 -5.81625878e-27 -5.93846555e-09] [ 8.04054736e-09 -5.81625878e-27 -5.93846555e-09] [-6.76857988e-10 7.34283796e-10 -5.96440182e-10] [ 6.76857988e-10 -7.34283796e-10 -5.96440182e-10] [-7.34283796e-10 -6.76857988e-10 -5.96440182e-10] [ 7.34283796e-10 6.76857988e-10 -5.96440182e-10] [ 6.76857988e-10 7.34283796e-10 5.96440182e-10] [-6.76857988e-10 -7.34283796e-10 5.96440182e-10] [ 7.34283796e-10 -6.76857988e-10 5.96440182e-10] [-7.34283796e-10 6.76857988e-10 5.96440182e-10] [ 6.76857988e-10 -7.34283796e-10 5.96440182e-10] [-6.76857988e-10 7.34283796e-10 5.96440182e-10] [ 7.34283796e-10 6.76857988e-10 5.96440182e-10] [-7.34283796e-10 -6.76857988e-10 5.96440182e-10] [-6.76857988e-10 -7.34283796e-10 -5.96440182e-10] [ 6.76857988e-10 7.34283796e-10 -5.96440182e-10] [-7.34283796e-10 6.76857988e-10 -5.96440182e-10] [ 7.34283796e-10 -6.76857988e-10 -5.96440182e-10] [ 1.03714573e-09 -4.45099050e-09 -1.17125300e-09] [-1.03714573e-09 4.45099050e-09 -1.17125300e-09] [ 4.45099050e-09 1.03714573e-09 -1.17125300e-09] [-4.45099050e-09 -1.03714573e-09 -1.17125300e-09] [-1.03714573e-09 -4.45099050e-09 1.17125300e-09] [ 1.03714573e-09 4.45099050e-09 1.17125300e-09] [-4.45099050e-09 1.03714573e-09 1.17125300e-09] [ 4.45099050e-09 -1.03714573e-09 1.17125300e-09] [-1.03714573e-09 4.45099050e-09 1.17125300e-09] [ 1.03714573e-09 -4.45099050e-09 1.17125300e-09] [-4.45099050e-09 -1.03714573e-09 1.17125300e-09] [ 4.45099050e-09 1.03714573e-09 1.17125300e-09] [ 1.03714573e-09 4.45099050e-09 -1.17125300e-09] [-1.03714573e-09 -4.45099050e-09 -1.17125300e-09] [ 4.45099050e-09 -1.03714573e-09 -1.17125300e-09] [-4.45099050e-09 1.03714573e-09 -1.17125300e-09] [-1.19764256e-09 -1.21924760e-09 1.09290984e-09] [ 1.19764256e-09 1.21924760e-09 1.09290984e-09] [ 1.21924760e-09 -1.19764256e-09 1.09290984e-09] [-1.21924760e-09 1.19764256e-09 1.09290984e-09] [ 1.19764256e-09 -1.21924760e-09 -1.09290984e-09] [-1.19764256e-09 1.21924760e-09 -1.09290984e-09] [-1.21924760e-09 -1.19764256e-09 -1.09290984e-09] [ 1.21924760e-09 1.19764256e-09 -1.09290984e-09] [ 1.19764256e-09 1.21924760e-09 -1.09290984e-09] [-1.19764256e-09 -1.21924760e-09 -1.09290984e-09] [-1.21924760e-09 1.19764256e-09 -1.09290984e-09] [ 1.21924760e-09 -1.19764256e-09 -1.09290984e-09] [-1.19764256e-09 1.21924760e-09 1.09290984e-09] [ 1.19764256e-09 -1.21924760e-09 1.09290984e-09] [ 1.21924760e-09 1.19764256e-09 1.09290984e-09] [-1.21924760e-09 -1.19764256e-09 1.09290984e-09] [-5.51766052e-09 2.34661834e-10 -3.05492358e-09] [ 5.51766052e-09 -2.34661834e-10 -3.05492358e-09] [-2.34661834e-10 -5.51766052e-09 -3.05492358e-09] [ 2.34661834e-10 5.51766052e-09 -3.05492358e-09] [ 5.51766052e-09 2.34661834e-10 3.05492358e-09] [-5.51766052e-09 -2.34661834e-10 3.05492358e-09] [ 2.34661834e-10 -5.51766052e-09 3.05492358e-09] [-2.34661834e-10 5.51766052e-09 3.05492358e-09] [ 5.51766052e-09 -2.34661834e-10 3.05492358e-09] [-5.51766052e-09 2.34661834e-10 3.05492358e-09] [ 2.34661834e-10 5.51766052e-09 3.05492358e-09] [-2.34661834e-10 -5.51766052e-09 3.05492358e-09] [-5.51766052e-09 -2.34661834e-10 -3.05492358e-09] [ 5.51766052e-09 2.34661834e-10 -3.05492358e-09] [-2.34661834e-10 5.51766052e-09 -3.05492358e-09] [ 2.34661834e-10 -5.51766052e-09 -3.05492358e-09]] stress = [ 3.57440582e-11 3.57440582e-11 2.47277229e-11 -2.74533034e-27 -1.60457979e-33 1.78144142e-49] energy per atom = -4.421690584408331 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0