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 12:40:12 -196.921815 0.588214 BFGS: 1 12:40:13 -196.936483 0.565142 BFGS: 2 12:40:13 -196.997702 0.472139 BFGS: 3 12:40:13 -197.045063 0.495853 BFGS: 4 12:40:13 -197.089572 0.595177 BFGS: 5 12:40:13 -197.132526 0.621255 BFGS: 6 12:40:13 -197.172907 0.591282 BFGS: 7 12:40:14 -197.208955 0.515368 BFGS: 8 12:40:14 -197.238588 0.398961 BFGS: 9 12:40:14 -197.259440 0.242277 BFGS: 10 12:40:14 -197.268344 0.055413 BFGS: 11 12:40:14 -197.268882 0.031156 BFGS: 12 12:40:14 -197.269238 0.010973 BFGS: 13 12:40:15 -197.269252 0.008235 BFGS: 14 12:40:15 -197.269276 0.006478 BFGS: 15 12:40:15 -197.269279 0.006097 BFGS: 16 12:40:15 -197.269283 0.005813 BFGS: 17 12:40:15 -197.269285 0.005709 BFGS: 18 12:40:15 -197.269291 0.005516 BFGS: 19 12:40:16 -197.269299 0.006529 BFGS: 20 12:40:16 -197.269308 0.005012 BFGS: 21 12:40:16 -197.269312 0.002294 BFGS: 22 12:40:16 -197.269313 0.000659 BFGS: 23 12:40:16 -197.269313 0.000591 BFGS: 24 12:40:16 -197.269313 0.000593 BFGS: 25 12:40:17 -197.269313 0.000618 BFGS: 26 12:40:17 -197.269313 0.000446 BFGS: 27 12:40:17 -197.269313 0.000305 BFGS: 28 12:40:17 -197.269313 0.000108 BFGS: 29 12:40:17 -197.269313 0.000027 BFGS: 30 12:40:17 -197.269313 0.000010 BFGS: 31 12:40:17 -197.269313 0.000005 BFGS: 32 12:40:17 -197.269313 0.000003 BFGS: 33 12:40:18 -197.269313 0.000002 BFGS: 34 12:40:18 -197.269313 0.000001 BFGS: 35 12:40:18 -197.269313 0.000001 BFGS: 36 12:40:18 -197.269313 0.000000 BFGS: 37 12:40:18 -197.269313 0.000000 BFGS: 38 12:40:18 -197.269313 0.000000 BFGS: 39 12:40:18 -197.269313 0.000000 BFGS: 40 12:40:19 -197.269313 0.000000 BFGS: 41 12:40:19 -197.269313 0.000000 BFGS: 42 12:40:19 -197.269313 0.000000 BFGS: 43 12:40:19 -197.269313 0.000000 Minimization converged after 43 steps. Maximum force component: 7.3678569773028e-09 eV/Angstrom Maximum stress component: 1.0621401026637937e-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 = [[2.68786113e-35 2.54503330e-35 1.71872501e-01] [0.00000000e+00 1.60935929e-35 6.71872501e-01] [8.00378764e-36 0.00000000e+00 2.96872501e-01] [0.00000000e+00 1.21332208e-36 7.96872501e-01] [2.11224664e-35 0.00000000e+00 4.21872501e-01] [0.00000000e+00 1.63956740e-35 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 1.75112640e-36 1.24997501e-01] [0.00000000e+00 6.99895264e-36 6.24997501e-01] [2.13498098e-36 3.12409612e-36 2.49997501e-01] [1.91653073e-36 3.38341943e-36 7.49997501e-01] [2.22301041e-36 0.00000000e+00 3.74997501e-01] [0.00000000e+00 3.28513201e-36 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([[3.05545060625307, 1.8752751409963284e-18, -4.34101139459125e-25], [-1.527725303126535, 2.646097845023722, -8.682022789126329e-25], [-5.671733280005892e-24, -1.6372883679908663e-23, 39.91623956903938]]) forces = [[-8.03784697e-31 -9.89731000e-34 2.41291274e-09] [ 4.01378069e-31 -1.74939993e-31 2.41291274e-09] [-6.02341845e-31 -6.95109561e-31 -1.68580744e-09] [ 4.01960460e-31 -6.95109561e-31 -1.68580744e-09] [-3.00295369e-31 -1.71077013e-31 -7.00483101e-09] [-5.01155830e-31 5.24724034e-31 -7.00483101e-09] [-1.20511852e-30 6.95928776e-31 -3.11396575e-10] [ 1.80778839e-30 -3.47772795e-31 -3.11396575e-10] [ 7.01899582e-34 2.02620956e-33 -4.93979362e-09] [ 4.02422821e-31 2.02620956e-33 -4.93979362e-09] [-1.40543559e-30 1.04539792e-30 -4.13560523e-09] [ 1.00488994e-30 -3.46204177e-31 -4.13560523e-09] [-1.18037562e-35 -3.40745092e-35 8.30718827e-11] [-1.18037562e-35 -3.40745092e-35 8.30718827e-11] [-1.40653587e-30 1.04222170e-30 3.60785348e-09] [ 1.45572570e-30 -1.13215657e-30 3.60785348e-09] [-2.00873538e-31 -3.47938275e-31 9.20349907e-11] [-6.02594460e-31 -3.47938275e-31 9.20349907e-11] [-2.11933758e-35 -6.11800061e-35 1.49153676e-10] [-1.00451424e-31 1.73889082e-31 1.49153676e-10] [ 1.10434680e-30 -5.22964305e-31 2.71470346e-09] [-1.40640896e-30 1.04258805e-30 2.71470346e-09] [ 9.93833252e-32 -1.76972417e-31 7.36785698e-09] [-2.01907366e-31 3.44878368e-31 7.36785698e-09] [-5.03184323e-32 8.66768801e-32 7.27119920e-10] [-1.03317103e-34 -2.98250787e-34 7.27119920e-10] [ 8.03004227e-31 -1.26329032e-33 3.07983615e-09] [-3.51943423e-31 2.59662102e-31 3.07983615e-09] [ 4.01612657e-31 -6.96113581e-31 7.61941385e-10] [-1.20527103e-30 -3.48213057e-31 7.61941385e-10] [ 4.14769877e-34 1.19733750e-33 -2.91904660e-09] [ 4.14769877e-34 1.19733750e-33 -2.91904660e-09]] stress = [ 1.06214010e-10 1.06214010e-10 -5.10459038e-12 -7.92296960e-32 -2.59367525e-32 2.20504341e-26] energy per atom = -6.164666030249243 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0