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_GW_GaoWeber_2002_SiC__SM_606253546840_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 12:42:24 -128.212437 0.252685 BFGS: 1 12:42:24 -128.216158 0.213644 BFGS: 2 12:42:24 -128.220096 0.171967 BFGS: 3 12:42:25 -128.223242 0.160067 BFGS: 4 12:42:25 -128.230601 0.228256 BFGS: 5 12:42:25 -128.235500 0.187691 BFGS: 6 12:42:25 -128.238001 0.077975 BFGS: 7 12:42:25 -128.238834 0.060451 BFGS: 8 12:42:25 -128.239221 0.040695 BFGS: 9 12:42:25 -128.239356 0.021180 BFGS: 10 12:42:25 -128.239386 0.009730 BFGS: 11 12:42:26 -128.239394 0.007955 BFGS: 12 12:42:26 -128.239403 0.007205 BFGS: 13 12:42:26 -128.239411 0.007144 BFGS: 14 12:42:26 -128.239418 0.007463 BFGS: 15 12:42:26 -128.239425 0.007686 BFGS: 16 12:42:26 -128.239437 0.009560 BFGS: 17 12:42:26 -128.239455 0.012419 BFGS: 18 12:42:26 -128.239477 0.012085 BFGS: 19 12:42:27 -128.239493 0.006946 BFGS: 20 12:42:27 -128.239499 0.004455 BFGS: 21 12:42:27 -128.239501 0.002440 BFGS: 22 12:42:27 -128.239501 0.001978 BFGS: 23 12:42:27 -128.239502 0.001287 BFGS: 24 12:42:27 -128.239502 0.000955 BFGS: 25 12:42:27 -128.239502 0.000931 BFGS: 26 12:42:27 -128.239502 0.000724 BFGS: 27 12:42:27 -128.239502 0.000370 BFGS: 28 12:42:27 -128.239502 0.000136 BFGS: 29 12:42:27 -128.239502 0.000061 BFGS: 30 12:42:27 -128.239502 0.000061 BFGS: 31 12:42:27 -128.239502 0.000092 BFGS: 32 12:42:27 -128.239502 0.000111 BFGS: 33 12:42:27 -128.239502 0.000113 BFGS: 34 12:42:27 -128.239502 0.000058 BFGS: 35 12:42:27 -128.239502 0.000013 BFGS: 36 12:42:27 -128.239502 0.000002 BFGS: 37 12:42:27 -128.239502 0.000001 BFGS: 38 12:42:28 -128.239502 0.000000 BFGS: 39 12:42:28 -128.239502 0.000000 BFGS: 40 12:42:28 -128.239502 0.000000 BFGS: 41 12:42:28 -128.239502 0.000000 BFGS: 42 12:42:28 -128.239502 0.000000 BFGS: 43 12:42:28 -128.239502 0.000000 BFGS: 44 12:42:28 -128.239502 0.000000 BFGS: 45 12:42:28 -128.239502 0.000000 BFGS: 46 12:42:28 -128.239502 0.000000 BFGS: 47 12:42:28 -128.239502 0.000000 BFGS: 48 12:42:28 -128.239502 0.000000 BFGS: 49 12:42:28 -128.239502 0.000000 BFGS: 50 12:42:28 -128.239502 0.000000 BFGS: 51 12:42:28 -128.239502 0.000000 BFGS: 52 12:42:28 -128.239502 0.000000 BFGS: 53 12:42:28 -128.239502 0.000000 Minimization converged after 53 steps. Maximum force component: 8.398321149627465e-09 eV/Angstrom Maximum stress component: 7.92470331609289e-12 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 = [[1.02787921e-50 2.40253440e-50 2.75000000e-01] [0.00000000e+00 2.82088511e-37 4.75000000e-01] [4.40565104e-36 0.00000000e+00 6.75000000e-01] [1.59867232e-36 0.00000000e+00 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] [0.00000000e+00 1.80441348e-36 8.00000000e-01] [2.83098223e-37 0.00000000e+00 6.00000000e-01] [3.74070011e-37 0.00000000e+00 4.00000000e-01] [0.00000000e+00 6.30508078e-39 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 3.99225986e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.082987217919267, -1.893269495014569e-18, 2.1316853454914107e-35], [-1.5414936089596336, 2.669945250260796, 4.255608833420744e-35], [1.7416447254332144e-34, 5.027255808511992e-34, 25.172485224972643]]) forces = [[-4.53499868e-44 -1.30902693e-43 -6.55456223e-09] [ 3.25509497e-44 9.39582847e-44 4.70468109e-09] [-2.11373651e-44 -6.10129838e-44 -3.05504333e-09] [ 5.05368611e-44 1.45874601e-43 7.30423588e-09] [ 3.92964412e-44 1.13429139e-43 5.67962610e-09] [ 3.53720699e-44 1.02101445e-43 5.11242559e-09] [-1.38984567e-44 -4.01178816e-44 -2.00878336e-09] [-4.51934756e-44 -1.30450923e-43 -6.53194121e-09] [-2.18366482e-44 -6.30314639e-44 -3.15611270e-09] [ 6.83336427e-46 1.97244993e-45 9.87645521e-11] [ 2.58282353e-44 7.45531761e-44 3.73302811e-09] [-1.16557841e-45 -3.36444095e-45 -1.68464354e-10] [ 2.09470615e-44 6.04636728e-44 3.02753822e-09] [-3.22119823e-44 -9.29798556e-44 -4.65568917e-09] [ 1.99027488e-44 5.74492650e-44 2.87660074e-09] [ 3.68100789e-44 1.06252257e-43 5.32026512e-09] [ 5.43684281e-44 1.56934415e-43 7.85802312e-09] [-4.16492751e-44 -1.20220592e-43 -6.01968786e-09] [-3.57467838e-44 -1.03183057e-43 -5.16658405e-09] [-5.81066653e-44 -1.67724833e-43 -8.39832115e-09]] stress = [-6.37658068e-12 -6.37658068e-12 -7.92470332e-12 4.89058422e-34 3.15223196e-43 1.37749374e-27] energy per atom = -6.411975118437833 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0