element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 14:30:27 -57.986690 5.9127 BFGS: 1 14:30:27 -58.559442 5.5442 BFGS: 2 14:30:27 -59.095927 5.1873 BFGS: 3 14:30:27 -59.597282 4.8414 BFGS: 4 14:30:27 -60.064621 4.5065 BFGS: 5 14:30:27 -60.499045 4.1820 BFGS: 6 14:30:27 -60.901672 3.8678 BFGS: 7 14:30:27 -61.273712 3.5633 BFGS: 8 14:30:27 -61.616625 3.2680 BFGS: 9 14:30:27 -61.932478 2.9813 BFGS: 10 14:30:27 -62.224609 2.7015 BFGS: 11 14:30:27 -62.498611 2.4261 BFGS: 12 14:30:27 -62.762775 2.1509 BFGS: 13 14:30:27 -63.025916 1.8712 BFGS: 14 14:30:27 -63.292779 1.5838 BFGS: 15 14:30:28 -63.562964 1.3265 BFGS: 16 14:30:28 -63.833091 1.4817 BFGS: 17 14:30:28 -64.097389 1.5742 BFGS: 18 14:30:28 -64.347700 1.5895 BFGS: 19 14:30:28 -64.573557 1.5140 BFGS: 20 14:30:28 -64.762274 1.3342 BFGS: 21 14:30:28 -64.898703 1.0311 BFGS: 22 14:30:28 -64.963357 0.9611 BFGS: 23 14:30:28 -64.981008 0.9594 BFGS: 24 14:30:28 -65.107586 0.8842 BFGS: 25 14:30:28 -65.214409 0.7932 BFGS: 26 14:30:28 -65.305454 0.6925 BFGS: 27 14:30:28 -65.381923 0.5846 BFGS: 28 14:30:28 -65.444035 0.4706 BFGS: 29 14:30:28 -65.491671 0.3506 BFGS: 30 14:30:28 -65.524592 0.2248 BFGS: 31 14:30:28 -65.542506 0.0930 BFGS: 32 14:30:28 -65.545959 0.0027 BFGS: 33 14:30:28 -65.545963 0.0004 BFGS: 34 14:30:28 -65.545963 0.0001 BFGS: 35 14:30:28 -65.545963 0.0000 BFGS: 36 14:30:28 -65.545963 0.0000 BFGS: 37 14:30:28 -65.545963 0.0000 Minimization converged after 37 steps. Maximum force component: 7.191069961720585e-11 eV/Angstrom Maximum stress component: 1.1323403790088582e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[8.45123910e-35 0.00000000e+00 2.50000000e-01] [0.00000000e+00 3.92732137e-34 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.75817650e-01] [6.66666667e-01 3.33333333e-01 3.75817650e-01] [6.66666667e-01 3.33333333e-01 1.24182350e-01] [3.33333333e-01 6.66666667e-01 6.24182350e-01] [3.33333333e-01 6.66666667e-01 1.37489120e-01] [6.66666667e-01 3.33333333e-01 6.37489120e-01] [6.66666667e-01 3.33333333e-01 8.62510880e-01] [3.33333333e-01 6.66666667e-01 3.62510880e-01]] cellpar = Cell([[2.6037564252860084, 2.233666502098767e-17, -4.290216840323886e-26], [-1.3018782126430042, 2.254919209564641, -8.58043368047814e-26], [-5.68450900369034e-25, -1.6409764017921049e-24, 34.546461847094655]]) forces = [[ 1.19816763e-30 -5.92939203e-31 8.46096085e-57] [-1.43352199e-30 1.00058490e-30 1.20203324e-52] [ 1.71166804e-31 1.46837682e-48 -2.82032028e-57] [ 2.56750206e-31 4.44704402e-31 -1.20252680e-52] [-5.99082632e-31 -1.03764019e-30 -7.19095894e-11] [-1.71166686e-30 5.92942619e-31 -7.19095894e-11] [ 1.23293470e-30 -1.71399904e-31 7.19095894e-11] [ 1.02699964e-30 5.92935787e-31 7.19095894e-11] [-4.92103379e-31 -2.59407485e-31 -7.19106996e-11] [-2.35354237e-30 -6.67053188e-31 -7.19106996e-11] [-1.71167987e-31 1.48234459e-30 7.19106996e-11] [ 9.84207941e-31 6.67053188e-31 7.19106996e-11]] stress = [ 1.13234038e-12 1.13234038e-12 6.52211243e-13 -5.48550605e-33 4.38414993e-34 -9.14876827e-29] energy per atom = -5.462163595171913 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0