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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 16:08:57 -57.980944 5.916133 BFGS: 1 16:08:57 -58.554038 5.547547 BFGS: 2 16:08:57 -59.090866 5.190475 BFGS: 3 16:08:58 -59.592581 4.844571 BFGS: 4 16:08:58 -60.060340 4.509481 BFGS: 5 16:08:58 -60.495356 4.184825 BFGS: 6 16:08:58 -60.899033 3.870128 BFGS: 7 16:08:58 -61.273278 3.564672 BFGS: 8 16:08:58 -61.621156 3.267175 BFGS: 9 16:08:58 -61.948026 2.975211 BFGS: 10 16:08:58 -62.262568 2.684636 BFGS: 11 16:08:58 -62.575266 2.390156 BFGS: 12 16:08:58 -62.892753 2.087962 BFGS: 13 16:08:58 -63.215136 1.777108 BFGS: 14 16:08:58 -63.539755 1.457769 BFGS: 15 16:08:58 -63.862569 1.477252 BFGS: 16 16:08:58 -64.178154 1.571271 BFGS: 17 16:08:58 -64.479769 1.613201 BFGS: 18 16:08:58 -64.759477 1.597008 BFGS: 19 16:08:58 -65.008279 1.516930 BFGS: 20 16:08:59 -65.216196 1.366560 BFGS: 21 16:08:59 -65.372244 1.136209 BFGS: 22 16:08:59 -65.464458 1.283148 BFGS: 23 16:08:59 -65.496234 1.404851 BFGS: 24 16:08:59 -65.578247 1.561030 BFGS: 25 16:08:59 -65.779088 1.725128 BFGS: 26 16:08:59 -65.925693 1.713068 BFGS: 27 16:08:59 -66.070639 1.655418 BFGS: 28 16:08:59 -66.213905 1.576270 BFGS: 29 16:08:59 -66.352750 1.484303 BFGS: 30 16:08:59 -66.484725 1.384018 BFGS: 31 16:08:59 -66.608135 1.277908 BFGS: 32 16:08:59 -66.721923 1.167278 BFGS: 33 16:08:59 -66.825420 1.052749 BFGS: 34 16:08:59 -66.918151 0.934574 BFGS: 35 16:08:59 -66.999729 0.812811 BFGS: 36 16:08:59 -67.069795 0.687426 BFGS: 37 16:08:59 -67.127997 0.558332 BFGS: 38 16:08:59 -67.173975 0.425404 BFGS: 39 16:08:59 -67.207357 0.288472 BFGS: 40 16:08:59 -67.227745 0.147260 BFGS: 41 16:08:59 -67.234695 0.002768 BFGS: 42 16:08:59 -67.234696 0.000285 BFGS: 43 16:08:59 -67.234696 0.000000 BFGS: 44 16:08:59 -67.234696 0.000000 Minimization converged after 44 steps. Maximum force component: 3.487022522582115e-10 eV/Angstrom Maximum stress component: 6.385123333838479e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.98359138e-31 5.86943129e-31 4.53220413e-01] [0.00000000e+00 1.03900403e-16 5.46779587e-01] [6.66666667e-01 3.33333333e-01 7.86553746e-01] [6.66666667e-01 3.33333333e-01 8.80112921e-01] [3.33333333e-01 6.66666667e-01 1.19887079e-01] [3.33333333e-01 6.66666667e-01 2.13446254e-01] [1.14897458e-17 2.53965777e-31 2.27150703e-01] [1.00000000e+00 9.48138900e-31 7.72849297e-01] [6.66666667e-01 3.33333333e-01 5.60484036e-01] [6.66666667e-01 3.33333333e-01 1.06182631e-01] [3.33333333e-01 6.66666667e-01 8.93817369e-01] [3.33333333e-01 6.66666667e-01 4.39515964e-01]] cellpar = Cell([[2.5218958359561343, -1.1217314748575391e-17, 1.662998073394356e-17], [-1.2609479179780672, 2.1840258596362028, 1.65673975992779e-17], [2.2704564205660003e-16, 3.843934096070108e-16, 36.772712111110884]]) forces = [[ 2.15519713e-27 3.64275795e-27 3.48701512e-10] [-2.15497609e-27 -3.64390654e-27 -3.48701512e-10] [ 2.15541818e-27 3.64314081e-27 3.48701512e-10] [-2.15475504e-27 -3.64352368e-27 -3.48701512e-10] [ 2.15497609e-27 3.64314081e-27 3.48701512e-10] [-2.15497609e-27 -3.64390654e-27 -3.48701512e-10] [ 2.15243861e-27 3.64448858e-27 3.48702252e-10] [-2.15409647e-27 -3.64391428e-27 -3.48702252e-10] [ 2.15277018e-27 3.64468001e-27 3.48702252e-10] [-2.15420699e-27 -3.64333998e-27 -3.48702252e-10] [ 2.15299123e-27 3.64506287e-27 3.48702252e-10] [-2.15409647e-27 -3.64314855e-27 -3.48702252e-10]] stress = [-6.38512333e-11 -6.38512333e-11 -5.20681342e-12 3.35208203e-27 -4.11859897e-27 -2.12554121e-26] energy per atom = -5.602891320579478 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0