element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:36:56 -263.260257 0.3792 BFGS: 1 15:36:56 -263.326398 0.3187 BFGS: 2 15:36:56 -263.429897 0.3277 BFGS: 3 15:36:56 -263.453153 0.3335 BFGS: 4 15:36:56 -263.552301 0.3623 BFGS: 5 15:36:56 -263.606873 0.3779 BFGS: 6 15:36:57 -263.650317 0.3782 BFGS: 7 15:36:57 -263.699996 0.3675 BFGS: 8 15:36:57 -263.746928 0.3494 BFGS: 9 15:36:57 -263.787062 0.3262 BFGS: 10 15:36:57 -263.818032 0.2997 BFGS: 11 15:36:57 -263.839675 0.2796 BFGS: 12 15:36:57 -263.863052 0.2617 BFGS: 13 15:36:57 -263.884038 0.2492 BFGS: 14 15:36:58 -263.899858 0.2406 BFGS: 15 15:36:58 -263.914485 0.2284 BFGS: 16 15:36:58 -263.931390 0.2057 BFGS: 17 15:36:58 -263.947372 0.1777 BFGS: 18 15:36:58 -263.962306 0.1460 BFGS: 19 15:36:58 -263.974704 0.1121 BFGS: 20 15:36:58 -263.982722 0.0834 BFGS: 21 15:36:59 -263.986516 0.0789 BFGS: 22 15:36:59 -263.992621 0.0669 BFGS: 23 15:36:59 -263.995387 0.0626 BFGS: 24 15:36:59 -263.996787 0.0582 BFGS: 25 15:36:59 -263.997382 0.0588 BFGS: 26 15:36:59 -263.997969 0.0579 BFGS: 27 15:36:59 -263.998536 0.0557 BFGS: 28 15:36:59 -263.999037 0.0531 BFGS: 29 15:36:59 -263.999475 0.0509 BFGS: 30 15:36:59 -264.000042 0.0486 BFGS: 31 15:37:00 -264.001004 0.0528 BFGS: 32 15:37:00 -264.002738 0.0763 BFGS: 33 15:37:00 -264.005290 0.0904 BFGS: 34 15:37:00 -264.007950 0.0924 BFGS: 35 15:37:00 -264.010768 0.0885 BFGS: 36 15:37:00 -264.013673 0.0820 BFGS: 37 15:37:00 -264.016588 0.0741 BFGS: 38 15:37:00 -264.019440 0.0672 BFGS: 39 15:37:00 -264.022167 0.0652 BFGS: 40 15:37:00 -264.024710 0.0613 BFGS: 41 15:37:00 -264.027013 0.0590 BFGS: 42 15:37:01 -264.029026 0.0639 BFGS: 43 15:37:01 -264.030700 0.0659 BFGS: 44 15:37:01 -264.031997 0.0646 BFGS: 45 15:37:01 -264.032886 0.0593 BFGS: 46 15:37:01 -264.033359 0.0489 BFGS: 47 15:37:01 -264.033643 0.0398 BFGS: 48 15:37:01 -264.034602 0.0509 BFGS: 49 15:37:01 -264.035631 0.0566 BFGS: 50 15:37:01 -264.037068 0.0570 BFGS: 51 15:37:01 -264.038570 0.0663 BFGS: 52 15:37:01 -264.039947 0.0475 BFGS: 53 15:37:01 -264.040633 0.0201 BFGS: 54 15:37:01 -264.040821 0.0156 BFGS: 55 15:37:02 -264.040852 0.0117 BFGS: 56 15:37:02 -264.040867 0.0071 BFGS: 57 15:37:02 -264.040882 0.0039 BFGS: 58 15:37:02 -264.040895 0.0048 BFGS: 59 15:37:02 -264.040906 0.0049 BFGS: 60 15:37:02 -264.040920 0.0053 BFGS: 61 15:37:02 -264.040941 0.0060 BFGS: 62 15:37:02 -264.040967 0.0069 BFGS: 63 15:37:02 -264.040992 0.0059 BFGS: 64 15:37:02 -264.041008 0.0034 BFGS: 65 15:37:02 -264.041015 0.0024 BFGS: 66 15:37:03 -264.041018 0.0010 BFGS: 67 15:37:03 -264.041018 0.0003 BFGS: 68 15:37:03 -264.041018 0.0002 BFGS: 69 15:37:03 -264.041018 0.0001 BFGS: 70 15:37:03 -264.041018 0.0000 BFGS: 71 15:37:03 -264.041018 0.0000 BFGS: 72 15:37:03 -264.041018 0.0000 BFGS: 73 15:37:04 -264.041018 0.0000 BFGS: 74 15:37:04 -264.041018 0.0000 BFGS: 75 15:37:04 -264.041018 0.0000 BFGS: 76 15:37:04 -264.041018 0.0000 BFGS: 77 15:37:04 -264.041018 0.0000 BFGS: 78 15:37:04 -264.041018 0.0000 BFGS: 79 15:37:04 -264.041018 0.0000 Minimization converged after 79 steps. Maximum force component: 9.325933763394931e-09 eV/Angstrom Maximum stress component: 9.671201492331777e-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'] basis = [[3.33333330e-01 6.66666670e-01 4.26092516e-01] [6.66666663e-01 3.33333337e-01 5.73907484e-01] [3.33333330e-01 6.66666670e-01 5.76574427e-01] [6.66666663e-01 3.33333337e-01 4.23425573e-01] [1.34413970e-01 8.65586030e-01 5.01638072e-01] [1.34413970e-01 2.68827950e-01 5.01638072e-01] [7.31172050e-01 8.65586030e-01 5.01638072e-01] [8.65586023e-01 1.34413977e-01 4.98361928e-01] [2.68827943e-01 1.34413977e-01 4.98361928e-01] [8.65586023e-01 7.31172057e-01 4.98361928e-01] [2.07068366e-01 7.92931634e-01 6.28536912e-01] [2.07068366e-01 4.14136741e-01 6.28536912e-01] [5.85863259e-01 7.92931634e-01 6.28536912e-01] [7.92931628e-01 2.07068372e-01 3.71463088e-01] [4.14136735e-01 2.07068372e-01 3.71463088e-01] [7.92931628e-01 5.85863265e-01 3.71463088e-01] [2.06945248e-01 7.93054752e-01 3.74813896e-01] [2.06945248e-01 4.13890506e-01 3.74813896e-01] [5.86109494e-01 7.93054752e-01 3.74813896e-01] [7.93054745e-01 2.06945255e-01 6.25186104e-01] [4.13890500e-01 2.06945255e-01 6.25186104e-01] [7.93054745e-01 5.86109500e-01 6.25186104e-01] [6.17572359e-01 9.97422553e-01 2.87720563e-01] [2.57744700e-03 6.20149816e-01 2.87720563e-01] [3.79850184e-01 3.82427641e-01 2.87720563e-01] [9.97422546e-01 6.17572365e-01 7.12279437e-01] [6.20149809e-01 2.57745367e-03 7.12279437e-01] [3.82427635e-01 3.79850191e-01 7.12279437e-01] [3.82427635e-01 2.57745367e-03 7.12279437e-01] [9.97422546e-01 3.79850191e-01 7.12279437e-01] [6.20149809e-01 6.17572365e-01 7.12279437e-01] [2.57744700e-03 3.82427641e-01 2.87720563e-01] [3.79850184e-01 9.97422553e-01 2.87720563e-01] [6.17572359e-01 6.20149816e-01 2.87720563e-01] [7.59908054e-01 7.60856794e-01 1.66804543e-01] [2.39143206e-01 9.99051270e-01 1.66804543e-01] [9.48729765e-04 2.40091946e-01 1.66804543e-01] [7.60856787e-01 7.59908061e-01 8.33195457e-01] [9.99051264e-01 2.39143213e-01 8.33195457e-01] [2.40091939e-01 9.48736432e-04 8.33195457e-01] [2.40091939e-01 2.39143213e-01 8.33195457e-01] [7.60856787e-01 9.48736432e-04 8.33195457e-01] [9.99051264e-01 7.59908061e-01 8.33195457e-01] [2.39143206e-01 2.40091946e-01 1.66804543e-01] [9.48729765e-04 7.60856794e-01 1.66804543e-01] [7.59908054e-01 9.99051270e-01 1.66804543e-01] [5.73678424e-01 9.06743370e-01 5.56220777e-02] [9.32566301e-02 6.66935064e-01 5.56220777e-02] [3.33064936e-01 4.26321576e-01 5.56220777e-02] [9.06743363e-01 5.73678430e-01 9.44377922e-01] [6.66935057e-01 9.32566368e-02 9.44377922e-01] [4.26321570e-01 3.33064943e-01 9.44377922e-01] [4.26321570e-01 9.32566368e-02 9.44377922e-01] [9.06743363e-01 3.33064943e-01 9.44377922e-01] [6.66935057e-01 5.73678430e-01 9.44377922e-01] [9.32566301e-02 4.26321576e-01 5.56220777e-02] [3.33064936e-01 9.06743370e-01 5.56220777e-02] [5.73678424e-01 6.66935064e-01 5.56220777e-02]] cellpar = Cell([[9.977358509968942, -1.4655224979090504e-18, -2.847058459997642e-37], [-4.988679254984471, 8.640645932297963, -1.1798173323299932e-36], [-7.455246830683587e-36, -3.149331701966007e-36, 15.62229427875816]]) forces = [[ 9.83843508e-31 -1.37233120e-45 6.80674703e-09] [-6.55895672e-31 1.37228303e-45 -6.80674703e-09] [-1.63973918e-31 -2.84011157e-31 -7.19302232e-09] [-1.31179134e-30 -1.44986406e-45 7.19302232e-09] [ 1.44309072e-09 -8.33168814e-10 2.60090561e-09] [-1.03132850e-26 1.66633763e-09 2.60090561e-09] [-1.44309072e-09 -8.33168814e-10 2.60090561e-09] [-1.44309072e-09 8.33168814e-10 -2.60090561e-09] [ 1.44309072e-09 8.33168814e-10 -2.60090561e-09] [ 1.03132850e-26 -1.66633763e-09 -2.60090561e-09] [-2.45153678e-09 1.41539542e-09 -1.56633302e-09] [ 5.35211076e-25 -2.83079084e-09 -1.56633302e-09] [ 2.45153678e-09 1.41539542e-09 -1.56633302e-09] [ 2.45153678e-09 -1.41539542e-09 1.56633302e-09] [-2.45153678e-09 -1.41539542e-09 1.56633302e-09] [-1.93937306e-26 2.83079084e-09 1.56633302e-09] [-1.72056069e-09 9.93366176e-10 -3.45863634e-09] [-2.10193590e-25 -1.98673235e-09 -3.45863634e-09] [ 1.72056069e-09 9.93366176e-10 -3.45863634e-09] [ 1.72056069e-09 -9.93366176e-10 3.45863634e-09] [-1.72056069e-09 -9.93366176e-10 3.45863634e-09] [ 8.12392539e-26 1.98673235e-09 3.45863634e-09] [ 9.32593376e-09 -9.14327900e-10 -3.41712017e-09] [-3.87113569e-09 8.53365950e-09 -3.41712017e-09] [-5.45479807e-09 -7.61933160e-09 -3.41712017e-09] [-5.45479807e-09 7.61933160e-09 3.41712017e-09] [ 9.32593376e-09 9.14327900e-10 3.41712017e-09] [-3.87113569e-09 -8.53365950e-09 3.41712017e-09] [-9.32593376e-09 9.14327900e-10 3.41712017e-09] [ 3.87113569e-09 -8.53365950e-09 3.41712017e-09] [ 5.45479807e-09 7.61933160e-09 3.41712017e-09] [ 5.45479807e-09 -7.61933160e-09 -3.41712017e-09] [-9.32593376e-09 -9.14327900e-10 -3.41712017e-09] [ 3.87113569e-09 8.53365950e-09 -3.41712017e-09] [-3.98922645e-09 -2.82933424e-09 2.90669695e-09] [ 4.44488855e-09 -2.04010433e-09 2.90669695e-09] [-4.55662099e-10 4.86943856e-09 2.90669695e-09] [-4.55662099e-10 -4.86943856e-09 -2.90669695e-09] [-3.98922645e-09 2.82933424e-09 -2.90669695e-09] [ 4.44488855e-09 2.04010433e-09 -2.90669695e-09] [ 3.98922645e-09 2.82933424e-09 -2.90669695e-09] [-4.44488855e-09 2.04010433e-09 -2.90669695e-09] [ 4.55662099e-10 -4.86943856e-09 -2.90669695e-09] [ 4.55662099e-10 4.86943856e-09 2.90669695e-09] [ 3.98922645e-09 -2.82933424e-09 2.90669695e-09] [-4.44488855e-09 -2.04010433e-09 2.90669695e-09] [ 9.81015712e-10 -5.22847259e-10 7.69493688e-10] [-3.77088478e-11 1.11100816e-09 7.69493688e-10] [-9.43306865e-10 -5.88160899e-10 7.69493688e-10] [-9.43306865e-10 5.88160899e-10 -7.69493688e-10] [ 9.81015712e-10 5.22847259e-10 -7.69493688e-10] [-3.77088478e-11 -1.11100816e-09 -7.69493688e-10] [-9.81015712e-10 5.22847259e-10 -7.69493688e-10] [ 3.77088478e-11 -1.11100816e-09 -7.69493688e-10] [ 9.43306865e-10 5.88160899e-10 -7.69493688e-10] [ 9.43306865e-10 -5.88160899e-10 7.69493688e-10] [-9.81015712e-10 -5.22847259e-10 7.69493688e-10] [ 3.77088478e-11 1.11100816e-09 7.69493688e-10]] stress = [-3.90234064e-11 -3.90234064e-11 9.67120149e-11 -1.46099732e-33 -8.43507194e-34 1.32702170e-26] energy per atom = -4.552431347938581 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0