element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 11:42:35 -128.015660 0.990366 BFGS: 1 11:42:35 -128.055129 0.945745 BFGS: 2 11:42:35 -128.177952 0.823939 BFGS: 3 11:42:35 -128.285772 0.736185 BFGS: 4 11:42:36 -128.381679 0.644007 BFGS: 5 11:42:36 -128.465755 0.546877 BFGS: 6 11:42:36 -128.537223 0.445552 BFGS: 7 11:42:36 -128.595084 0.386196 BFGS: 8 11:42:36 -128.638317 0.301388 BFGS: 9 11:42:36 -128.665925 0.194259 BFGS: 10 11:42:36 -128.676860 0.064574 BFGS: 11 11:42:36 -128.677114 0.035141 BFGS: 12 11:42:36 -128.677208 0.013117 BFGS: 13 11:42:36 -128.677242 0.009311 BFGS: 14 11:42:36 -128.677250 0.010228 BFGS: 15 11:42:36 -128.677256 0.010183 BFGS: 16 11:42:36 -128.677263 0.009037 BFGS: 17 11:42:36 -128.677270 0.009010 BFGS: 18 11:42:36 -128.677279 0.010489 BFGS: 19 11:42:36 -128.677290 0.008112 BFGS: 20 11:42:36 -128.677298 0.004763 BFGS: 21 11:42:36 -128.677302 0.002989 BFGS: 22 11:42:36 -128.677303 0.001745 BFGS: 23 11:42:36 -128.677303 0.001219 BFGS: 24 11:42:36 -128.677303 0.001077 BFGS: 25 11:42:36 -128.677303 0.000799 BFGS: 26 11:42:36 -128.677303 0.000424 BFGS: 27 11:42:36 -128.677303 0.000129 BFGS: 28 11:42:36 -128.677303 0.000029 BFGS: 29 11:42:36 -128.677303 0.000023 BFGS: 30 11:42:36 -128.677303 0.000022 BFGS: 31 11:42:36 -128.677303 0.000025 BFGS: 32 11:42:36 -128.677303 0.000024 BFGS: 33 11:42:36 -128.677303 0.000016 BFGS: 34 11:42:36 -128.677303 0.000006 BFGS: 35 11:42:36 -128.677303 0.000003 BFGS: 36 11:42:36 -128.677303 0.000001 BFGS: 37 11:42:36 -128.677303 0.000001 BFGS: 38 11:42:36 -128.677303 0.000000 BFGS: 39 11:42:36 -128.677303 0.000000 BFGS: 40 11:42:36 -128.677303 0.000000 BFGS: 41 11:42:36 -128.677303 0.000000 BFGS: 42 11:42:36 -128.677303 0.000000 BFGS: 43 11:42:36 -128.677303 0.000000 BFGS: 44 11:42:36 -128.677303 0.000000 BFGS: 45 11:42:36 -128.677303 0.000000 BFGS: 46 11:42:36 -128.677303 0.000000 BFGS: 47 11:42:36 -128.677303 0.000000 BFGS: 48 11:42:36 -128.677303 0.000000 BFGS: 49 11:42:36 -128.677303 0.000000 BFGS: 50 11:42:36 -128.677303 0.000000 BFGS: 51 11:42:36 -128.677303 0.000000 BFGS: 52 11:42:36 -128.677303 0.000000 Minimization converged after 52 steps. Maximum force component: 8.186498146045553e-09 eV/Angstrom Maximum stress component: 9.511660539214768e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50757779e-37 0.00000000e+00 2.75000000e-01] [0.00000000e+00 1.36360215e-36 4.75000000e-01] [0.00000000e+00 1.12173997e-36 6.75000000e-01] [0.00000000e+00 2.31915646e-36 8.75000000e-01] [3.33333333e-01 6.66666667e-01 1.75000000e-01] [3.33333333e-01 6.66666667e-01 5.75000000e-01] [3.33333333e-01 6.66666667e-01 9.75000000e-01] [6.66666667e-01 3.33333333e-01 7.75000000e-01] [6.66666667e-01 3.33333333e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 7.50000004e-02] [5.32891146e-37 0.00000000e+00 8.00000000e-01] [7.25576949e-38 0.00000000e+00 6.00000000e-01] [1.66801003e-38 6.04688911e-38 4.00000000e-01] [1.92974998e-36 0.00000000e+00 2.00000000e-01] [3.33333333e-01 6.66666667e-01 9.00000000e-01] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.00000000e-01] [6.66666667e-01 3.33333333e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 4.19612789e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.0261355269411387, -3.4300420011680528e-18, -5.5074661527583676e-33], [-1.5130677634705694, 2.6207102416256345, -1.1014933170920992e-32], [-4.4996246637799494e-32, -1.2989259764745538e-31, 24.708293111283034]]) forces = [[ 5.03985092e-42 1.45487541e-41 -2.76747780e-09] [-5.22405949e-42 -1.50805169e-41 2.86863022e-09] [ 9.90143987e-42 2.85829117e-41 -5.43706857e-09] [ 1.59146667e-30 -1.37825057e-30 6.62734445e-09] [-1.27565752e-41 -3.68249534e-41 7.00487757e-09] [-1.59146667e-30 1.37825057e-30 1.96171301e-09] [-1.59146667e-30 1.37825057e-30 -5.73072123e-09] [-2.59830518e-42 -7.50063916e-42 1.42677870e-09] [ 7.24240712e-42 2.09069677e-41 -3.97694322e-09] [ 6.28018940e-42 1.81292925e-41 -3.44857121e-09] [-1.37633734e-41 -3.97313210e-41 7.55772955e-09] [ 1.75147954e-42 5.05607122e-42 -9.61770663e-10] [-8.76480974e-43 -2.53017527e-42 4.81292339e-10] [-8.14399998e-42 -2.35096345e-41 4.47202497e-09] [ 1.59146667e-30 -1.37825057e-30 1.61800040e-09] [-6.81905293e-42 -1.96848530e-41 3.74447140e-09] [-7.23020580e-42 -2.08717456e-41 3.97024325e-09] [ 1.12101517e-41 3.23608262e-41 -6.15570706e-09] [ 1.49084232e-41 4.30367855e-41 -8.18649815e-09] [ 9.22995264e-42 2.66445007e-41 -5.06834219e-09]] stress = [-5.35240420e-11 -5.35240420e-11 -9.51166054e-11 -2.87454925e-39 -9.95773069e-40 -2.70753159e-26] energy per atom = -6.433865163222369 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0