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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 12:42:23 -128.212072 0.252518 BFGS: 1 12:42:24 -128.215790 0.213474 BFGS: 2 12:42:24 -128.219720 0.171807 BFGS: 3 12:42:24 -128.222859 0.159928 BFGS: 4 12:42:25 -128.230201 0.228022 BFGS: 5 12:42:25 -128.235091 0.187568 BFGS: 6 12:42:25 -128.237590 0.077962 BFGS: 7 12:42:26 -128.238423 0.060443 BFGS: 8 12:42:26 -128.238810 0.040691 BFGS: 9 12:42:27 -128.238945 0.021180 BFGS: 10 12:42:27 -128.238975 0.009729 BFGS: 11 12:42:27 -128.238983 0.007956 BFGS: 12 12:42:27 -128.238992 0.007206 BFGS: 13 12:42:27 -128.239000 0.007144 BFGS: 14 12:42:27 -128.239007 0.007463 BFGS: 15 12:42:27 -128.239014 0.007685 BFGS: 16 12:42:27 -128.239026 0.009561 BFGS: 17 12:42:27 -128.239044 0.012422 BFGS: 18 12:42:27 -128.239066 0.012087 BFGS: 19 12:42:27 -128.239082 0.006947 BFGS: 20 12:42:28 -128.239088 0.004455 BFGS: 21 12:42:28 -128.239090 0.002440 BFGS: 22 12:42:28 -128.239090 0.001977 BFGS: 23 12:42:28 -128.239091 0.001287 BFGS: 24 12:42:28 -128.239091 0.000955 BFGS: 25 12:42:28 -128.239091 0.000931 BFGS: 26 12:42:28 -128.239091 0.000724 BFGS: 27 12:42:28 -128.239091 0.000370 BFGS: 28 12:42:29 -128.239091 0.000136 BFGS: 29 12:42:29 -128.239091 0.000061 BFGS: 30 12:42:29 -128.239091 0.000061 BFGS: 31 12:42:29 -128.239091 0.000092 BFGS: 32 12:42:29 -128.239091 0.000111 BFGS: 33 12:42:29 -128.239091 0.000113 BFGS: 34 12:42:29 -128.239091 0.000058 BFGS: 35 12:42:29 -128.239091 0.000013 BFGS: 36 12:42:29 -128.239091 0.000002 BFGS: 37 12:42:29 -128.239091 0.000001 BFGS: 38 12:42:29 -128.239091 0.000000 BFGS: 39 12:42:29 -128.239091 0.000000 BFGS: 40 12:42:29 -128.239091 0.000000 BFGS: 41 12:42:29 -128.239091 0.000000 BFGS: 42 12:42:29 -128.239091 0.000000 BFGS: 43 12:42:29 -128.239091 0.000000 BFGS: 44 12:42:29 -128.239091 0.000000 BFGS: 45 12:42:30 -128.239091 0.000000 BFGS: 46 12:42:30 -128.239091 0.000000 BFGS: 47 12:42:30 -128.239091 0.000000 BFGS: 48 12:42:30 -128.239091 0.000000 BFGS: 49 12:42:30 -128.239091 0.000000 BFGS: 50 12:42:30 -128.239091 0.000000 BFGS: 51 12:42:31 -128.239091 0.000000 BFGS: 52 12:42:31 -128.239091 0.000000 BFGS: 53 12:42:31 -128.239091 0.000000 Minimization converged after 53 steps. Maximum force component: 8.378448157486673e-09 eV/Angstrom Maximum stress component: 7.936245126785617e-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 = [[0.00000000e+00 1.56732580e-38 2.75000000e-01] [3.15035165e-36 0.00000000e+00 4.75000000e-01] [1.32236992e-36 0.00000000e+00 6.75000000e-01] [0.00000000e+00 4.69072756e-37 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] [9.48952144e-37 0.00000000e+00 8.00000000e-01] [0.00000000e+00 6.84365770e-39 6.00000000e-01] [1.69295676e-36 0.00000000e+00 4.00000000e-01] [0.00000000e+00 9.95251884e-37 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 3.99101641e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.0830003376830617, -8.992469271250319e-19, -2.810469876041316e-41], [-1.5415001688415308, 2.6699566123095337, 8.696298549375547e-39], [-2.294921428419561e-40, -6.5568855161891e-40, 25.172592347395543]]) forces = [[ 5.97419256e-50 1.70690361e-49 -6.55298749e-09] [-4.26804907e-50 -1.21943648e-49 4.68154848e-09] [ 2.75090135e-50 7.85967877e-50 -3.01741565e-09] [ 1.62137229e-30 -1.40414959e-30 7.26657801e-09] [-5.14300012e-50 -1.46942124e-49 5.64126701e-09] [-4.63923283e-50 -1.32548845e-49 5.08869347e-09] [ 1.81114399e-50 5.17467118e-50 -1.98661221e-09] [-4.05343073e-31 3.51037398e-31 -6.52959820e-09] [ 2.84301540e-50 8.12286045e-50 -3.11845394e-09] [-1.12330569e-51 -3.20942875e-51 1.23213439e-10] [-3.36646115e-50 -9.61841223e-50 3.69261244e-09] [ 1.28994402e-51 3.68553589e-51 -1.41491707e-10] [-2.75374674e-50 -7.86780842e-50 3.02053671e-09] [ 1.62137229e-30 -1.40414959e-30 -4.67330574e-09] [-2.62797385e-50 -7.50845910e-50 2.88257862e-09] [-4.81740941e-50 -1.37639579e-49 5.28413224e-09] [-7.13782968e-50 -2.03936969e-49 7.82936072e-09] [ 1.01335768e-31 1.26215832e-49 -5.98030780e-09] [ 4.67862254e-50 1.33674260e-49 -5.13189935e-09] [ 7.63841878e-50 2.18239443e-49 -8.37844816e-09]] stress = [-6.37051198e-12 -6.37051198e-12 -7.93624513e-12 -4.06565686e-48 -1.41739771e-48 1.57602839e-27] energy per atom = -6.411954566869777 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0