element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 16:11:02 -58.153489 5.764114 BFGS: 1 16:11:02 -58.712022 5.408157 BFGS: 2 16:11:02 -59.235499 5.062686 BFGS: 3 16:11:02 -59.724975 4.727436 BFGS: 4 16:11:02 -60.181517 4.402130 BFGS: 5 16:11:02 -60.606249 4.086457 BFGS: 6 16:11:02 -61.000492 3.780012 BFGS: 7 16:11:03 -61.366055 3.482152 BFGS: 8 16:11:03 -61.705871 3.191687 BFGS: 9 16:11:03 -62.025076 2.906333 BFGS: 10 16:11:03 -62.332022 2.622147 BFGS: 11 16:11:03 -62.636889 2.334036 BFGS: 12 16:11:03 -62.946312 2.038238 BFGS: 13 16:11:04 -63.260583 1.733744 BFGS: 14 16:11:04 -63.577182 1.420691 BFGS: 15 16:11:04 -63.892226 1.456798 BFGS: 16 16:11:04 -64.200493 1.552009 BFGS: 17 16:11:04 -64.495467 1.596347 BFGS: 18 16:11:04 -64.769462 1.583780 BFGS: 19 16:11:05 -65.013747 1.508514 BFGS: 20 16:11:05 -65.218623 1.364083 BFGS: 21 16:11:05 -65.373414 1.140763 BFGS: 22 16:11:05 -65.466550 1.280362 BFGS: 23 16:11:06 -65.499907 1.411111 BFGS: 24 16:11:06 -65.578025 1.560581 BFGS: 25 16:11:06 -65.781819 1.732486 BFGS: 26 16:11:06 -65.929935 1.722355 BFGS: 27 16:11:06 -66.076098 1.665811 BFGS: 28 16:11:07 -66.220562 1.587659 BFGS: 29 16:11:07 -66.360649 1.496698 BFGS: 30 16:11:07 -66.493939 1.397462 BFGS: 31 16:11:07 -66.618753 1.292452 BFGS: 32 16:11:07 -66.734045 1.182979 BFGS: 33 16:11:07 -66.839151 1.069664 BFGS: 34 16:11:07 -66.933602 0.952760 BFGS: 35 16:11:08 -67.017015 0.832329 BFGS: 36 16:11:08 -67.089037 0.708340 BFGS: 37 16:11:08 -67.149319 0.580708 BFGS: 38 16:11:08 -67.197508 0.449315 BFGS: 39 16:11:08 -67.233236 0.314002 BFGS: 40 16:11:08 -67.256116 0.174524 BFGS: 41 16:11:08 -67.265719 0.030366 BFGS: 42 16:11:09 -67.266003 0.000440 BFGS: 43 16:11:09 -67.266004 0.000065 BFGS: 44 16:11:09 -67.266004 0.000004 BFGS: 45 16:11:09 -67.266004 0.000000 BFGS: 46 16:11:09 -67.266004 0.000000 Minimization converged after 46 steps. Maximum force component: 1.8235257617365924e-10 eV/Angstrom Maximum stress component: 1.49764596768667e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.29659407e-31 5.08222551e-31 4.53217592e-01] [0.00000000e+00 1.03900403e-16 5.46782408e-01] [6.66666667e-01 3.33333333e-01 7.86550925e-01] [6.66666667e-01 3.33333333e-01 8.80115742e-01] [3.33333333e-01 6.66666667e-01 1.19884258e-01] [3.33333333e-01 6.66666667e-01 2.13449075e-01] [1.14897458e-17 2.71052027e-31 2.27147882e-01] [1.00000000e+00 9.59975929e-31 7.72852118e-01] [6.66666667e-01 3.33333333e-01 5.60481215e-01] [6.66666667e-01 3.33333333e-01 1.06185452e-01] [3.33333333e-01 6.66666667e-01 8.93814548e-01] [3.33333333e-01 6.66666667e-01 4.39518785e-01]] cellpar = Cell([[2.5204518526291104, -2.5442538265993725e-18, 1.0090187062874316e-17], [-1.2602259263145552, 2.1827753333923647, 1.0107934706307647e-17], [1.3763722954298397e-16, 2.3383295800326723e-16, 36.76679254336439]]) forces = [[ 6.82971928e-28 1.15955200e-27 1.82352576e-10] [-6.83027158e-28 -1.15964766e-27 -1.82352576e-10] [ 6.82253936e-28 1.15983899e-27 1.82352576e-10] [-6.82861468e-28 -1.15974333e-27 -1.82352576e-10] [ 6.82419627e-28 1.15974333e-27 1.82352576e-10] [-6.82530087e-28 -1.15993465e-27 -1.82352576e-10] [ 6.82418750e-28 1.16012448e-27 1.82352342e-10] [-6.82446365e-28 -1.16017231e-27 -1.82352342e-10] [ 6.82391135e-28 1.16007665e-27 1.82352342e-10] [-6.82418750e-28 -1.16012448e-27 -1.82352342e-10] [ 6.82639671e-28 1.16012448e-27 1.82352342e-10] [-6.82253060e-28 -1.16002882e-27 -1.82352342e-10]] stress = [ 1.49764597e-11 1.49764597e-11 -2.72410791e-12 7.57100766e-28 -1.48872076e-27 8.58148630e-27] energy per atom = -5.6055003028594586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0