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 17:45:56 -57.986690 5.912734 BFGS: 1 17:45:56 -58.559442 5.544234 BFGS: 2 17:45:56 -59.095927 5.187252 BFGS: 3 17:45:56 -59.597282 4.841446 BFGS: 4 17:45:56 -60.064621 4.506483 BFGS: 5 17:45:56 -60.499045 4.182034 BFGS: 6 17:45:57 -60.901672 3.867757 BFGS: 7 17:45:57 -61.273712 3.563263 BFGS: 8 17:45:57 -61.616625 3.268037 BFGS: 9 17:45:57 -61.932478 2.981264 BFGS: 10 17:45:57 -62.224609 2.701482 BFGS: 11 17:45:57 -62.498611 2.426061 BFGS: 12 17:45:57 -62.762775 2.150866 BFGS: 13 17:45:57 -63.025916 1.871165 BFGS: 14 17:45:57 -63.292779 1.583804 BFGS: 15 17:45:57 -63.562964 1.326530 BFGS: 16 17:45:57 -63.833091 1.481727 BFGS: 17 17:45:57 -64.097389 1.574225 BFGS: 18 17:45:57 -64.347700 1.589476 BFGS: 19 17:45:57 -64.573557 1.514027 BFGS: 20 17:45:57 -64.762274 1.334160 BFGS: 21 17:45:57 -64.898703 1.031080 BFGS: 22 17:45:57 -64.963357 0.961112 BFGS: 23 17:45:57 -64.981008 0.959401 BFGS: 24 17:45:57 -65.107586 0.884246 BFGS: 25 17:45:57 -65.214409 0.793220 BFGS: 26 17:45:57 -65.305454 0.692486 BFGS: 27 17:45:57 -65.381923 0.584619 BFGS: 28 17:45:57 -65.444035 0.470555 BFGS: 29 17:45:57 -65.491671 0.350599 BFGS: 30 17:45:57 -65.524592 0.224801 BFGS: 31 17:45:57 -65.542506 0.093002 BFGS: 32 17:45:57 -65.545959 0.002739 BFGS: 33 17:45:57 -65.545963 0.000381 BFGS: 34 17:45:57 -65.545963 0.000070 BFGS: 35 17:45:57 -65.545963 0.000001 BFGS: 36 17:45:57 -65.545963 0.000000 BFGS: 37 17:45:57 -65.545963 0.000000 Minimization converged after 37 steps. Maximum force component: 7.191147677332309e-11 eV/Angstrom Maximum stress component: 1.1323403790088571e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.50671707e-34 0.00000000e+00 2.50000000e-01] [0.00000000e+00 3.08154637e-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, 3.119510687833034e-17, 1.2798761737489694e-27], [-1.3018782126430042, 2.254919209564641, 2.559752346644778e-27], [1.6958274869123544e-26, 4.8954322831489957e-26, 34.546461847094655]]) forces = [[ 1.19816763e-30 -5.92939203e-31 -2.52411069e-58] [-1.43352199e-30 1.00058490e-30 7.15164696e-58] [ 1.71166804e-31 2.05071669e-48 8.41370231e-59] [ 2.56750206e-31 4.44704402e-31 -2.25418610e-53] [ 4.27916975e-31 -4.44704504e-31 -7.19110327e-11] [-7.70250654e-31 1.48234699e-31 -7.19110327e-11] [-1.16339934e-30 1.60742122e-30 7.19110327e-11] [ 2.13958509e-30 -1.48234699e-31 7.19110327e-11] [ 1.90423066e-30 -2.03822861e-30 -7.19114768e-11] [-1.39073032e-30 -1.14881981e-30 -7.19114768e-11] [-5.13500377e-31 2.07528731e-30 7.19114768e-11] [ 2.05400169e-30 1.01902697e-37 7.19114768e-11]] stress = [ 1.13234038e-12 1.13234038e-12 6.52351368e-13 -1.18521909e-32 -2.93639434e-33 -3.98715740e-28] 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