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_1988T3_Si__MO_186459956893_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 15:43:03 -258.402342 0.459636 BFGS: 1 15:43:04 -258.439424 0.318482 BFGS: 2 15:43:04 -258.479177 0.197395 BFGS: 3 15:43:05 -258.481552 0.195450 BFGS: 4 15:43:05 -258.498570 0.171323 BFGS: 5 15:43:05 -258.504415 0.159994 BFGS: 6 15:43:06 -258.517475 0.130498 BFGS: 7 15:43:07 -258.525130 0.108924 BFGS: 8 15:43:07 -258.530680 0.094595 BFGS: 9 15:43:07 -258.537240 0.113786 BFGS: 10 15:43:08 -258.545031 0.129091 BFGS: 11 15:43:08 -258.552036 0.099710 BFGS: 12 15:43:08 -258.556185 0.065979 BFGS: 13 15:43:09 -258.558485 0.059666 BFGS: 14 15:43:09 -258.560328 0.057651 BFGS: 15 15:43:09 -258.561791 0.050302 BFGS: 16 15:43:10 -258.562758 0.046137 BFGS: 17 15:43:11 -258.563625 0.047296 BFGS: 18 15:43:12 -258.564665 0.047367 BFGS: 19 15:43:12 -258.565623 0.035384 BFGS: 20 15:43:13 -258.566088 0.023891 BFGS: 21 15:43:13 -258.566207 0.023574 BFGS: 22 15:43:14 -258.566255 0.023608 BFGS: 23 15:43:15 -258.566314 0.023532 BFGS: 24 15:43:16 -258.566370 0.023204 BFGS: 25 15:43:17 -258.566417 0.022704 BFGS: 26 15:43:17 -258.566465 0.022119 BFGS: 27 15:43:18 -258.566544 0.021206 BFGS: 28 15:43:18 -258.566694 0.019585 BFGS: 29 15:43:19 -258.566951 0.023085 BFGS: 30 15:43:19 -258.567293 0.029416 BFGS: 31 15:43:20 -258.567608 0.026733 BFGS: 32 15:43:21 -258.567812 0.016464 BFGS: 33 15:43:21 -258.567937 0.011834 BFGS: 34 15:43:22 -258.568033 0.012973 BFGS: 35 15:43:22 -258.568112 0.011434 BFGS: 36 15:43:23 -258.568174 0.011271 BFGS: 37 15:43:23 -258.568228 0.015631 BFGS: 38 15:43:24 -258.568282 0.019911 BFGS: 39 15:43:24 -258.568337 0.019004 BFGS: 40 15:43:25 -258.568380 0.012670 BFGS: 41 15:43:26 -258.568403 0.005500 BFGS: 42 15:43:26 -258.568413 0.005975 BFGS: 43 15:43:27 -258.568418 0.004807 BFGS: 44 15:43:28 -258.568422 0.002621 BFGS: 45 15:43:28 -258.568425 0.001690 BFGS: 46 15:43:28 -258.568427 0.001221 BFGS: 47 15:43:29 -258.568427 0.000708 BFGS: 48 15:43:29 -258.568427 0.000262 BFGS: 49 15:43:30 -258.568427 0.000174 BFGS: 50 15:43:30 -258.568427 0.000127 BFGS: 51 15:43:30 -258.568427 0.000078 BFGS: 52 15:43:30 -258.568427 0.000026 BFGS: 53 15:43:31 -258.568427 0.000011 BFGS: 54 15:43:32 -258.568427 0.000009 BFGS: 55 15:43:32 -258.568427 0.000004 BFGS: 56 15:43:33 -258.568427 0.000001 BFGS: 57 15:43:33 -258.568427 0.000001 BFGS: 58 15:43:34 -258.568427 0.000001 BFGS: 59 15:43:35 -258.568427 0.000000 BFGS: 60 15:43:35 -258.568427 0.000000 BFGS: 61 15:43:36 -258.568427 0.000000 BFGS: 62 15:43:36 -258.568427 0.000000 BFGS: 63 15:43:37 -258.568427 0.000000 BFGS: 64 15:43:37 -258.568427 0.000000 BFGS: 65 15:43:38 -258.568427 0.000000 BFGS: 66 15:43:38 -258.568427 0.000000 BFGS: 67 15:43:39 -258.568427 0.000000 BFGS: 68 15:43:40 -258.568427 0.000000 BFGS: 69 15:43:40 -258.568427 0.000000 Minimization converged after 69 steps. Maximum force component: 9.877919329714936e-09 eV/Angstrom Maximum stress component: 5.217219216874249e-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 4.27615941e-01] [6.66666663e-01 3.33333337e-01 5.72384059e-01] [3.33333330e-01 6.66666670e-01 5.71520516e-01] [6.66666663e-01 3.33333337e-01 4.28479484e-01] [1.33618988e-01 8.66381012e-01 4.99819298e-01] [1.33618988e-01 2.67237987e-01 4.99819298e-01] [7.32762013e-01 8.66381012e-01 4.99819298e-01] [8.66381005e-01 1.33618995e-01 5.00180702e-01] [2.67237980e-01 1.33618995e-01 5.00180702e-01] [8.66381005e-01 7.32762020e-01 5.00180702e-01] [2.08464873e-01 7.91535127e-01 6.21785727e-01] [2.08464873e-01 4.16929757e-01 6.21785727e-01] [5.83070243e-01 7.91535127e-01 6.21785727e-01] [7.91535120e-01 2.08464880e-01 3.78214273e-01] [4.16929750e-01 2.08464880e-01 3.78214273e-01] [7.91535120e-01 5.83070250e-01 3.78214273e-01] [2.08285945e-01 7.91714055e-01 3.77616415e-01] [2.08285945e-01 4.16571900e-01 3.77616415e-01] [5.83428100e-01 7.91714055e-01 3.77616415e-01] [7.91714048e-01 2.08285952e-01 6.22383585e-01] [4.16571893e-01 2.08285952e-01 6.22383585e-01] [7.91714048e-01 5.83428107e-01 6.22383585e-01] [6.20052377e-01 5.28865416e-04 2.95154864e-01] [9.99471135e-01 6.19523521e-01 2.95154864e-01] [3.80476479e-01 3.79947623e-01 2.95154864e-01] [5.28858749e-04 6.20052383e-01 7.04845136e-01] [6.19523515e-01 9.99471141e-01 7.04845136e-01] [3.79947617e-01 3.80476485e-01 7.04845136e-01] [3.79947617e-01 9.99471141e-01 7.04845136e-01] [5.28858749e-04 3.80476485e-01 7.04845136e-01] [6.19523515e-01 6.20052383e-01 7.04845136e-01] [9.99471135e-01 3.79947623e-01 2.95154864e-01] [3.80476479e-01 5.28865416e-04 2.95154864e-01] [6.20052377e-01 6.19523521e-01 2.95154864e-01] [7.56108872e-01 7.54133634e-01 1.73855912e-01] [2.45866366e-01 1.97524816e-03 1.73855912e-01] [9.98024752e-01 2.43891128e-01 1.73855912e-01] [7.54133627e-01 7.56108879e-01 8.26144088e-01] [1.97524150e-03 2.45866373e-01 8.26144088e-01] [2.43891121e-01 9.98024759e-01 8.26144088e-01] [2.43891121e-01 2.45866373e-01 8.26144088e-01] [7.54133627e-01 9.98024759e-01 8.26144088e-01] [1.97524150e-03 7.56108879e-01 8.26144088e-01] [2.45866366e-01 2.43891128e-01 1.73855912e-01] [9.98024752e-01 7.54133634e-01 1.73855912e-01] [7.56108872e-01 1.97524816e-03 1.73855912e-01] [5.78702051e-01 9.11672596e-01 5.77824694e-02] [8.83274038e-02 6.67029465e-01 5.77824694e-02] [3.32970535e-01 4.21297949e-01 5.77824694e-02] [9.11672590e-01 5.78702057e-01 9.42217531e-01] [6.67029458e-01 8.83274105e-02 9.42217531e-01] [4.21297943e-01 3.32970542e-01 9.42217531e-01] [4.21297943e-01 8.83274105e-02 9.42217531e-01] [9.11672590e-01 3.32970542e-01 9.42217531e-01] [6.67029458e-01 5.78702057e-01 9.42217531e-01] [8.83274038e-02 4.21297949e-01 5.77824694e-02] [3.32970535e-01 9.11672596e-01 5.77824694e-02] [5.78702051e-01 6.67029465e-01 5.77824694e-02]] cellpar = Cell([[9.943639445533085, 2.658462708902684e-18, 3.9666445663440197e-38], [-4.971819722766543, 8.61144436590464, -1.1043384459598366e-37], [2.745165860443182e-37, 1.194098918587454e-36, 16.10133754751896]]) forces = [[-2.16531180e-30 1.13220530e-30 -2.81434109e-09] [ 1.63419759e-30 -5.66102650e-31 2.81434109e-09] [-3.35010505e-30 3.11356457e-30 -9.87791933e-09] [ 1.96103710e-30 1.13220530e-30 9.87791933e-09] [-1.69120836e-09 9.76419603e-10 -2.08408480e-09] [-2.27170667e-26 -1.95283921e-09 -2.08408480e-09] [ 1.69120836e-09 9.76419603e-10 -2.08408480e-09] [ 1.69120836e-09 -9.76419603e-10 2.08408480e-09] [-1.69120836e-09 -9.76419603e-10 2.08408480e-09] [-3.12596614e-25 1.95283921e-09 2.08408480e-09] [-3.13385313e-09 1.80933095e-09 -2.15817485e-10] [ 6.17886095e-25 -3.61866190e-09 -2.15817485e-10] [ 3.13385313e-09 1.80933095e-09 -2.15817485e-10] [ 3.13385313e-09 -1.80933095e-09 2.15817485e-10] [-3.13385313e-09 -1.80933095e-09 2.15817485e-10] [-1.03811984e-25 3.61866190e-09 2.15817485e-10] [ 3.56923724e-09 -2.06070008e-09 2.19777338e-09] [ 3.56643800e-25 4.12140017e-09 2.19777338e-09] [-3.56923724e-09 -2.06070008e-09 2.19777338e-09] [-3.56923724e-09 2.06070008e-09 -2.19777338e-09] [ 3.56923724e-09 2.06070008e-09 -2.19777338e-09] [-3.56643800e-25 -4.12140017e-09 -2.19777338e-09] [ 1.53008620e-09 -4.17931381e-09 -4.09155503e-09] [ 2.85434883e-09 3.41475042e-09 -4.09155503e-09] [-4.38443503e-09 7.64563387e-10 -4.09155503e-09] [-4.38443503e-09 -7.64563387e-10 4.09155503e-09] [ 1.53008620e-09 4.17931381e-09 4.09155503e-09] [ 2.85434883e-09 -3.41475042e-09 4.09155503e-09] [-1.53008620e-09 4.17931381e-09 4.09155503e-09] [-2.85434883e-09 -3.41475042e-09 4.09155503e-09] [ 4.38443503e-09 -7.64563387e-10 4.09155503e-09] [ 4.38443503e-09 7.64563387e-10 -4.09155503e-09] [-1.53008620e-09 -4.17931381e-09 -4.09155503e-09] [-2.85434883e-09 3.41475042e-09 -4.09155503e-09] [-2.44264831e-09 -3.21853237e-09 1.68250801e-09] [ 4.00865495e-09 -5.06129306e-10 1.68250801e-09] [-1.56600664e-09 3.72466168e-09 1.68250801e-09] [-1.56600664e-09 -3.72466168e-09 -1.68250801e-09] [-2.44264831e-09 3.21853237e-09 -1.68250801e-09] [ 4.00865495e-09 5.06129306e-10 -1.68250801e-09] [ 2.44264831e-09 3.21853237e-09 -1.68250801e-09] [-4.00865495e-09 5.06129306e-10 -1.68250801e-09] [ 1.56600664e-09 -3.72466168e-09 -1.68250801e-09] [ 1.56600664e-09 3.72466168e-09 1.68250801e-09] [ 2.44264831e-09 -3.21853237e-09 1.68250801e-09] [-4.00865495e-09 -5.06129306e-10 1.68250801e-09] [ 1.99494537e-09 -1.00457995e-09 2.72300284e-09] [-1.27480928e-10 2.22996334e-09 2.72300284e-09] [-1.86746444e-09 -1.22538339e-09 2.72300284e-09] [-1.86746444e-09 1.22538339e-09 -2.72300284e-09] [ 1.99494537e-09 1.00457995e-09 -2.72300284e-09] [-1.27480928e-10 -2.22996334e-09 -2.72300284e-09] [-1.99494537e-09 1.00457995e-09 -2.72300284e-09] [ 1.27480928e-10 -2.22996334e-09 -2.72300284e-09] [ 1.86746444e-09 1.22538339e-09 -2.72300284e-09] [ 1.86746444e-09 -1.22538339e-09 2.72300284e-09] [-1.99494537e-09 -1.00457995e-09 2.72300284e-09] [ 1.27480928e-10 2.22996334e-09 2.72300284e-09]] stress = [-2.78171191e-11 -2.78171191e-11 5.21721922e-11 -1.70805382e-48 -1.23032102e-48 6.46187286e-27] energy per atom = -4.458076330770177 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0