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 14:42:52 -263.260257 0.379184 BFGS: 1 14:42:53 -263.326398 0.318734 BFGS: 2 14:42:53 -263.429897 0.327653 BFGS: 3 14:42:53 -263.453153 0.333500 BFGS: 4 14:42:53 -263.552301 0.362303 BFGS: 5 14:42:53 -263.606873 0.377867 BFGS: 6 14:42:53 -263.650317 0.378174 BFGS: 7 14:42:53 -263.699996 0.367464 BFGS: 8 14:42:53 -263.746928 0.349387 BFGS: 9 14:42:54 -263.787062 0.326209 BFGS: 10 14:42:54 -263.818032 0.299655 BFGS: 11 14:42:54 -263.839675 0.279629 BFGS: 12 14:42:54 -263.863052 0.261735 BFGS: 13 14:42:54 -263.884038 0.249166 BFGS: 14 14:42:54 -263.899858 0.240622 BFGS: 15 14:42:54 -263.914485 0.228433 BFGS: 16 14:42:54 -263.931390 0.205706 BFGS: 17 14:42:54 -263.947372 0.177735 BFGS: 18 14:42:54 -263.962306 0.146039 BFGS: 19 14:42:54 -263.974704 0.112131 BFGS: 20 14:42:54 -263.982722 0.083422 BFGS: 21 14:42:54 -263.986516 0.078906 BFGS: 22 14:42:54 -263.992621 0.066881 BFGS: 23 14:42:55 -263.995387 0.062616 BFGS: 24 14:42:55 -263.996787 0.058207 BFGS: 25 14:42:55 -263.997382 0.058787 BFGS: 26 14:42:55 -263.997969 0.057851 BFGS: 27 14:42:55 -263.998536 0.055695 BFGS: 28 14:42:55 -263.999037 0.053124 BFGS: 29 14:42:55 -263.999475 0.050918 BFGS: 30 14:42:55 -264.000042 0.048584 BFGS: 31 14:42:55 -264.001004 0.052753 BFGS: 32 14:42:55 -264.002738 0.076305 BFGS: 33 14:42:55 -264.005290 0.090400 BFGS: 34 14:42:55 -264.007950 0.092357 BFGS: 35 14:42:55 -264.010768 0.088539 BFGS: 36 14:42:56 -264.013673 0.081983 BFGS: 37 14:42:56 -264.016588 0.074126 BFGS: 38 14:42:56 -264.019440 0.067192 BFGS: 39 14:42:56 -264.022167 0.065233 BFGS: 40 14:42:56 -264.024710 0.061286 BFGS: 41 14:42:56 -264.027013 0.058996 BFGS: 42 14:42:56 -264.029026 0.063929 BFGS: 43 14:42:57 -264.030700 0.065896 BFGS: 44 14:42:57 -264.031997 0.064625 BFGS: 45 14:42:57 -264.032886 0.059318 BFGS: 46 14:42:57 -264.033359 0.048940 BFGS: 47 14:42:57 -264.033643 0.039828 BFGS: 48 14:42:57 -264.034602 0.050883 BFGS: 49 14:42:57 -264.035631 0.056594 BFGS: 50 14:42:57 -264.037068 0.056978 BFGS: 51 14:42:57 -264.038570 0.066257 BFGS: 52 14:42:58 -264.039947 0.047535 BFGS: 53 14:42:58 -264.040633 0.020061 BFGS: 54 14:42:58 -264.040821 0.015632 BFGS: 55 14:42:58 -264.040852 0.011685 BFGS: 56 14:42:58 -264.040867 0.007119 BFGS: 57 14:42:58 -264.040882 0.003937 BFGS: 58 14:42:59 -264.040895 0.004768 BFGS: 59 14:42:59 -264.040906 0.004939 BFGS: 60 14:42:59 -264.040920 0.005272 BFGS: 61 14:42:59 -264.040941 0.006013 BFGS: 62 14:42:59 -264.040967 0.006905 BFGS: 63 14:42:59 -264.040992 0.005938 BFGS: 64 14:42:59 -264.041008 0.003437 BFGS: 65 14:42:59 -264.041015 0.002384 BFGS: 66 14:42:59 -264.041018 0.000954 BFGS: 67 14:42:59 -264.041018 0.000311 BFGS: 68 14:43:00 -264.041018 0.000171 BFGS: 69 14:43:00 -264.041018 0.000086 BFGS: 70 14:43:00 -264.041018 0.000044 BFGS: 71 14:43:00 -264.041018 0.000014 BFGS: 72 14:43:00 -264.041018 0.000006 BFGS: 73 14:43:00 -264.041018 0.000003 BFGS: 74 14:43:01 -264.041018 0.000001 BFGS: 75 14:43:01 -264.041018 0.000000 BFGS: 76 14:43:01 -264.041018 0.000000 BFGS: 77 14:43:01 -264.041018 0.000000 BFGS: 78 14:43:01 -264.041018 0.000000 BFGS: 79 14:43:01 -264.041018 0.000000 Minimization converged after 79 steps. Maximum force component: 9.325941588681522e-09 eV/Angstrom Maximum stress component: 9.671221045552949e-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([[9.97735850996895, 7.739034306926538e-18, -4.420311111955436e-37], [-4.988679254984475, 8.640645932297964, -4.02083105596122e-37], [-1.4820984094687407e-36, -1.9780316379002817e-36, 15.62229427875816]]) forces = [[-8.19869590e-31 -2.84011157e-31 6.80676143e-09] [ 6.09352879e-46 -1.13604463e-30 -6.80676143e-09] [-3.27947836e-31 -5.68022314e-31 -7.19303513e-09] [ 9.83843508e-31 -5.68022314e-31 7.19303513e-09] [ 1.44306947e-09 -8.33156546e-10 2.60088082e-09] [ 1.62460714e-25 1.66631309e-09 2.60088082e-09] [-1.44306947e-09 -8.33156546e-10 2.60088082e-09] [-1.44306947e-09 8.33156546e-10 -2.60088082e-09] [ 1.44306947e-09 8.33156546e-10 -2.60088082e-09] [ 1.73288775e-25 -1.66631309e-09 -2.60088082e-09] [-2.45153348e-09 1.41539352e-09 -1.56630276e-09] [ 6.58163242e-26 -2.83078703e-09 -1.56630276e-09] [ 2.45153348e-09 1.41539352e-09 -1.56630276e-09] [ 2.45153348e-09 -1.41539352e-09 1.56630276e-09] [-2.45153348e-09 -1.41539352e-09 1.56630276e-09] [-6.58163242e-26 2.83078703e-09 1.56630276e-09] [-1.72056937e-09 9.93371187e-10 -3.45864525e-09] [ 1.54090698e-26 -1.98674237e-09 -3.45864525e-09] [ 1.72056937e-09 9.93371187e-10 -3.45864525e-09] [ 1.72056937e-09 -9.93371187e-10 3.45864525e-09] [-1.72056937e-09 -9.93371187e-10 3.45864525e-09] [ 2.42499603e-25 1.98674237e-09 3.45864525e-09] [ 9.32594159e-09 -9.14331669e-10 -3.41709573e-09] [-3.87113634e-09 8.53366816e-09 -3.41709573e-09] [-5.45480525e-09 -7.61933650e-09 -3.41709573e-09] [-5.45480525e-09 7.61933650e-09 3.41709573e-09] [ 9.32594159e-09 9.14331669e-10 3.41709573e-09] [-3.87113634e-09 -8.53366816e-09 3.41709573e-09] [-9.32594159e-09 9.14331669e-10 3.41709573e-09] [ 3.87113634e-09 -8.53366816e-09 3.41709573e-09] [ 5.45480525e-09 7.61933650e-09 3.41709573e-09] [ 5.45480525e-09 -7.61933650e-09 -3.41709573e-09] [-9.32594159e-09 -9.14331669e-10 -3.41709573e-09] [ 3.87113634e-09 8.53366816e-09 -3.41709573e-09] [-3.98918248e-09 -2.82933076e-09 2.90669303e-09] [ 4.44486355e-09 -2.04006799e-09 2.90669303e-09] [-4.55681072e-10 4.86939874e-09 2.90669303e-09] [-4.55681072e-10 -4.86939874e-09 -2.90669303e-09] [-3.98918248e-09 2.82933076e-09 -2.90669303e-09] [ 4.44486355e-09 2.04006799e-09 -2.90669303e-09] [ 3.98918248e-09 2.82933076e-09 -2.90669303e-09] [-4.44486355e-09 2.04006799e-09 -2.90669303e-09] [ 4.55681072e-10 -4.86939874e-09 -2.90669303e-09] [ 4.55681072e-10 4.86939874e-09 2.90669303e-09] [ 3.98918248e-09 -2.82933076e-09 2.90669303e-09] [-4.44486355e-09 -2.04006799e-09 2.90669303e-09] [ 9.81013109e-10 -5.22839260e-10 7.69485306e-10] [-3.77144734e-11 1.11100190e-09 7.69485306e-10] [-9.43298636e-10 -5.88162644e-10 7.69485306e-10] [-9.43298636e-10 5.88162644e-10 -7.69485306e-10] [ 9.81013109e-10 5.22839260e-10 -7.69485306e-10] [-3.77144734e-11 -1.11100190e-09 -7.69485306e-10] [-9.81013109e-10 5.22839260e-10 -7.69485306e-10] [ 3.77144734e-11 -1.11100190e-09 -7.69485306e-10] [ 9.43298636e-10 5.88162644e-10 -7.69485306e-10] [ 9.43298636e-10 -5.88162644e-10 7.69485306e-10] [-9.81013109e-10 -5.22839260e-10 7.69485306e-10] [ 3.77144734e-11 1.11100190e-09 7.69485306e-10]] stress = [-3.90228297e-11 -3.90228297e-11 9.67122105e-11 3.89599285e-33 6.74805756e-33 -1.20750888e-27] energy per atom = -4.552431347938583 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0