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 16:02:54 -58.153489 5.7641 BFGS: 1 16:02:54 -58.712022 5.4082 BFGS: 2 16:02:54 -59.235499 5.0627 BFGS: 3 16:02:54 -59.724975 4.7274 BFGS: 4 16:02:54 -60.181517 4.4021 BFGS: 5 16:02:54 -60.606249 4.0865 BFGS: 6 16:02:54 -61.000492 3.7800 BFGS: 7 16:02:54 -61.366055 3.4822 BFGS: 8 16:02:54 -61.705871 3.1917 BFGS: 9 16:02:54 -62.025076 2.9063 BFGS: 10 16:02:54 -62.332022 2.6221 BFGS: 11 16:02:54 -62.636889 2.3340 BFGS: 12 16:02:54 -62.946312 2.0382 BFGS: 13 16:02:54 -63.260583 1.7337 BFGS: 14 16:02:54 -63.577182 1.4207 BFGS: 15 16:02:54 -63.892226 1.4568 BFGS: 16 16:02:54 -64.200493 1.5520 BFGS: 17 16:02:54 -64.495467 1.5963 BFGS: 18 16:02:54 -64.769462 1.5838 BFGS: 19 16:02:54 -65.013747 1.5085 BFGS: 20 16:02:54 -65.218623 1.3641 BFGS: 21 16:02:54 -65.373414 1.1408 BFGS: 22 16:02:54 -65.466550 1.2804 BFGS: 23 16:02:54 -65.499907 1.4111 BFGS: 24 16:02:54 -65.578025 1.5606 BFGS: 25 16:02:54 -65.781819 1.7325 BFGS: 26 16:02:54 -65.929935 1.7224 BFGS: 27 16:02:54 -66.076098 1.6658 BFGS: 28 16:02:54 -66.220562 1.5877 BFGS: 29 16:02:54 -66.360649 1.4967 BFGS: 30 16:02:54 -66.493939 1.3975 BFGS: 31 16:02:54 -66.618753 1.2925 BFGS: 32 16:02:54 -66.734045 1.1830 BFGS: 33 16:02:54 -66.839151 1.0697 BFGS: 34 16:02:54 -66.933602 0.9528 BFGS: 35 16:02:54 -67.017015 0.8323 BFGS: 36 16:02:54 -67.089037 0.7083 BFGS: 37 16:02:54 -67.149319 0.5807 BFGS: 38 16:02:54 -67.197508 0.4493 BFGS: 39 16:02:54 -67.233236 0.3140 BFGS: 40 16:02:54 -67.256116 0.1745 BFGS: 41 16:02:54 -67.265719 0.0304 BFGS: 42 16:02:54 -67.266003 0.0004 BFGS: 43 16:02:54 -67.266004 0.0001 BFGS: 44 16:02:54 -67.266004 0.0000 BFGS: 45 16:02:54 -67.266004 0.0000 BFGS: 46 16:02:54 -67.266004 0.0000 Minimization converged after 46 steps. Maximum force component: 1.8236615839317583e-10 eV/Angstrom Maximum stress component: 1.4975524882460496e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.40750526e-31 4.91281799e-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 2.65405110e-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([[2.520451852629111, -3.2014697390126566e-17, 1.0050238360488932e-17], [-1.2602259263145554, 2.182775333392363, 1.0067915738131309e-17], [1.3709230121945852e-16, 2.329071750437037e-16, 36.766792543363614]]) forces = [[ 6.79656081e-28 1.15542730e-27 1.82365878e-10] [-6.80318843e-28 -1.15580995e-27 -1.82365878e-10] [ 6.79324700e-28 1.15561862e-27 1.82365878e-10] [-6.79766541e-28 -1.15600127e-27 -1.82365878e-10] [ 6.79766541e-28 1.15600127e-27 1.82365878e-10] [-6.79462775e-28 -1.15638392e-27 -1.82365878e-10] [ 6.80292272e-28 1.15499860e-27 1.82366158e-10] [-6.80430347e-28 -1.15523775e-27 -1.82366158e-10] [ 6.80430347e-28 1.15485511e-27 1.82366158e-10] [-6.80098966e-28 -1.15542908e-27 -1.82366158e-10] [ 6.80651268e-28 1.15562040e-27 1.82366158e-10] [-6.80430347e-28 -1.15523775e-27 -1.82366158e-10]] stress = [ 1.49755249e-11 1.49755249e-11 -2.72473243e-12 7.54304924e-28 -1.48314845e-27 -3.05495857e-27] energy per atom = -5.605500302859457 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0