element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 11:46:31 -196.921815 0.588214 BFGS: 1 11:46:31 -196.936483 0.565142 BFGS: 2 11:46:31 -196.997702 0.472139 BFGS: 3 11:46:31 -197.045063 0.495853 BFGS: 4 11:46:31 -197.089572 0.595177 BFGS: 5 11:46:31 -197.132526 0.621255 BFGS: 6 11:46:31 -197.172907 0.591282 BFGS: 7 11:46:31 -197.208955 0.515368 BFGS: 8 11:46:31 -197.238588 0.398961 BFGS: 9 11:46:31 -197.259440 0.242277 BFGS: 10 11:46:31 -197.268344 0.055413 BFGS: 11 11:46:31 -197.268882 0.031156 BFGS: 12 11:46:31 -197.269238 0.010973 BFGS: 13 11:46:31 -197.269252 0.008235 BFGS: 14 11:46:31 -197.269276 0.006478 BFGS: 15 11:46:31 -197.269279 0.006097 BFGS: 16 11:46:31 -197.269283 0.005813 BFGS: 17 11:46:31 -197.269285 0.005709 BFGS: 18 11:46:31 -197.269291 0.005516 BFGS: 19 11:46:31 -197.269299 0.006529 BFGS: 20 11:46:31 -197.269308 0.005012 BFGS: 21 11:46:31 -197.269312 0.002294 BFGS: 22 11:46:31 -197.269313 0.000659 BFGS: 23 11:46:31 -197.269313 0.000591 BFGS: 24 11:46:31 -197.269313 0.000593 BFGS: 25 11:46:31 -197.269313 0.000618 BFGS: 26 11:46:31 -197.269313 0.000446 BFGS: 27 11:46:31 -197.269313 0.000305 BFGS: 28 11:46:31 -197.269313 0.000108 BFGS: 29 11:46:31 -197.269313 0.000027 BFGS: 30 11:46:31 -197.269313 0.000010 BFGS: 31 11:46:31 -197.269313 0.000005 BFGS: 32 11:46:31 -197.269313 0.000003 BFGS: 33 11:46:31 -197.269313 0.000002 BFGS: 34 11:46:31 -197.269313 0.000001 BFGS: 35 11:46:31 -197.269313 0.000001 BFGS: 36 11:46:31 -197.269313 0.000000 BFGS: 37 11:46:31 -197.269313 0.000000 BFGS: 38 11:46:31 -197.269313 0.000000 BFGS: 39 11:46:31 -197.269313 0.000000 BFGS: 40 11:46:31 -197.269313 0.000000 BFGS: 41 11:46:31 -197.269313 0.000000 BFGS: 42 11:46:31 -197.269313 0.000000 BFGS: 43 11:46:31 -197.269313 0.000000 Minimization converged after 43 steps. Maximum force component: 7.367861945550836e-09 eV/Angstrom Maximum stress component: 1.0621001588923675e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.96801848e-34 0.00000000e+00 1.71872501e-01] [0.00000000e+00 1.45567553e-34 6.71872501e-01] [4.18331690e-35 3.63918883e-35 2.96872501e-01] [2.17651227e-35 0.00000000e+00 7.96872501e-01] [1.51574526e-34 1.45567553e-34 4.21872501e-01] [6.91095826e-34 4.36702660e-34 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725012e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [0.00000000e+00 0.00000000e+00 1.24997501e-01] [5.32814224e-35 0.00000000e+00 6.24997501e-01] [3.93953747e-35 0.00000000e+00 2.49997501e-01] [0.00000000e+00 0.00000000e+00 7.49997501e-01] [1.67332676e-34 1.45567553e-34 3.74997501e-01] [1.81959442e-34 3.63918883e-34 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975012e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.0554506062530673, 6.388361572736338e-19, -5.010819376265552e-20], [-1.5277253031265337, 2.646097845023721, -1.0021638752485134e-19], [-6.546868559680109e-19, -1.889918162640205e-18, 39.91623956903934]]) forces = [[-4.03788856e-29 -1.13548665e-28 2.41291372e-09] [-3.92741531e-29 -1.13722615e-28 2.41291372e-09] [ 2.78521220e-29 7.94744158e-29 -1.68589665e-09] [ 2.72495406e-29 7.98223163e-29 -1.68589665e-09] [ 1.14596462e-28 3.31159390e-28 -7.00531280e-09] [ 1.15701194e-28 3.30985440e-28 -7.00531280e-09] [ 5.25766810e-30 1.47427048e-29 -3.11375037e-10] [ 5.05680764e-30 1.48296800e-29 -3.11375037e-10] [ 8.03179301e-29 2.33713362e-28 -4.93984458e-09] [ 8.18243835e-29 2.32843611e-28 -4.93984458e-09] [ 6.74290336e-29 1.95462621e-28 -4.13563923e-09] [ 6.81320452e-29 1.94940771e-28 -4.13563923e-09] [-1.96638603e-30 -3.58906438e-30 8.31511318e-11] [-7.61223265e-31 -4.28486543e-30 8.31511318e-11] [-5.94752416e-29 -1.70646532e-28 3.60783416e-09] [-5.88726602e-29 -1.70994433e-28 3.60783416e-09] [-2.91450758e-30 -3.31091766e-30 9.19722493e-11] [-4.03751815e-31 -4.87647001e-30 9.19722493e-11] [-2.64701503e-30 -7.40934051e-30 1.49141977e-10] [-2.64701503e-30 -7.40934051e-30 1.49141977e-10] [-4.51280144e-29 -1.28185953e-28 2.71471443e-09] [-4.39228517e-29 -1.29229655e-28 2.71471443e-09] [-1.20844108e-28 -3.48846892e-28 7.36786195e-09] [-1.20844108e-28 -3.48846892e-28 7.36786195e-09] [-1.15760269e-29 -3.46927464e-29 7.27221339e-10] [-1.22288234e-29 -3.44318210e-29 7.27221339e-10] [-5.07166346e-29 -1.45478578e-28 3.07994535e-09] [-4.96119020e-29 -1.45652529e-28 3.07994535e-09] [-1.28000006e-29 -3.62546178e-29 7.62045996e-10] [-1.26995703e-29 -3.64285680e-29 7.62045996e-10] [ 4.69677004e-29 1.38019376e-28 -2.91872845e-09] [ 4.84741538e-29 1.37149625e-28 -2.91872845e-09]] stress = [ 1.06210016e-10 1.06210016e-10 -5.10774570e-12 -9.27694137e-27 -3.21362503e-27 -4.85945186e-27] energy per atom = -6.16466603024924 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0