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_MEAM_Wagner_2007_SiC__SM_264944083668_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 11:36:36 -128.621251 0.408424 BFGS: 1 11:36:36 -128.625052 0.245868 BFGS: 2 11:36:36 -128.629134 0.188761 BFGS: 3 11:36:36 -128.631074 0.200472 BFGS: 4 11:36:36 -128.637036 0.204522 BFGS: 5 11:36:37 -128.642080 0.249588 BFGS: 6 11:36:37 -128.647213 0.171624 BFGS: 7 11:36:37 -128.649303 0.088995 BFGS: 8 11:36:37 -128.649811 0.041036 BFGS: 9 11:36:37 -128.649908 0.026068 BFGS: 10 11:36:37 -128.649943 0.013690 BFGS: 11 11:36:37 -128.649958 0.009431 BFGS: 12 11:36:37 -128.649963 0.007674 BFGS: 13 11:36:37 -128.649966 0.006330 BFGS: 14 11:36:37 -128.649972 0.006770 BFGS: 15 11:36:37 -128.649981 0.010975 BFGS: 16 11:36:37 -128.649990 0.009688 BFGS: 17 11:36:37 -128.649995 0.005393 BFGS: 18 11:36:37 -128.649997 0.002725 BFGS: 19 11:36:37 -128.649998 0.003863 BFGS: 20 11:36:37 -128.649999 0.003952 BFGS: 21 11:36:37 -128.650000 0.002049 BFGS: 22 11:36:37 -128.650000 0.000665 BFGS: 23 11:36:37 -128.650000 0.000305 BFGS: 24 11:36:37 -128.650000 0.000028 BFGS: 25 11:36:37 -128.650000 0.000009 BFGS: 26 11:36:37 -128.650000 0.000004 BFGS: 27 11:36:37 -128.650000 0.000002 BFGS: 28 11:36:37 -128.650000 0.000002 BFGS: 29 11:36:37 -128.650000 0.000001 BFGS: 30 11:36:37 -128.650000 0.000001 BFGS: 31 11:36:37 -128.650000 0.000001 BFGS: 32 11:36:37 -128.650000 0.000001 BFGS: 33 11:36:37 -128.650000 0.000001 BFGS: 34 11:36:37 -128.650000 0.000001 BFGS: 35 11:36:37 -128.650000 0.000001 BFGS: 36 11:36:37 -128.650000 0.000001 BFGS: 37 11:36:37 -128.650000 0.000001 BFGS: 38 11:36:37 -128.650000 0.000001 BFGS: 39 11:36:37 -128.650000 0.000001 BFGS: 40 11:36:37 -128.650000 0.000001 BFGS: 41 11:36:37 -128.650000 0.000001 BFGS: 42 11:36:38 -128.650000 0.000001 BFGS: 43 11:36:38 -128.650000 0.000001 BFGS: 44 11:36:38 -128.650000 0.000001 BFGS: 45 11:36:38 -128.650000 0.000001 BFGS: 46 11:36:38 -128.650000 0.000001 BFGS: 47 11:36:38 -128.650000 0.000001 BFGS: 48 11:36:38 -128.650000 0.000001 BFGS: 49 11:36:38 -128.650000 0.000001 BFGS: 50 11:36:38 -128.650000 0.000001 BFGS: 51 11:36:38 -128.650000 0.000001 BFGS: 52 11:36:38 -128.650000 0.000001 BFGS: 53 11:36:38 -128.650000 0.000001 BFGS: 54 11:36:38 -128.650000 0.000001 BFGS: 55 11:36:38 -128.650000 0.000001 BFGS: 56 11:36:38 -128.650000 0.000001 BFGS: 57 11:36:38 -128.650000 0.000001 BFGS: 58 11:36:38 -128.650000 0.000001 BFGS: 59 11:36:38 -128.650000 0.000000 BFGS: 60 11:36:38 -128.650000 0.000000 BFGS: 61 11:36:38 -128.650000 0.000000 BFGS: 62 11:36:38 -128.650000 0.000000 BFGS: 63 11:36:38 -128.650000 0.000000 BFGS: 64 11:36:38 -128.650000 0.000000 BFGS: 65 11:36:38 -128.650000 0.000000 BFGS: 66 11:36:38 -128.650000 0.000000 BFGS: 67 11:36:38 -128.650000 0.000000 BFGS: 68 11:36:38 -128.650000 0.000000 BFGS: 69 11:36:38 -128.650000 0.000000 BFGS: 70 11:36:38 -128.650000 0.000000 BFGS: 71 11:36:38 -128.650000 0.000000 BFGS: 72 11:36:38 -128.650000 0.000000 BFGS: 73 11:36:38 -128.650000 0.000000 BFGS: 74 11:36:38 -128.650000 0.000000 BFGS: 75 11:36:38 -128.650000 0.000000 BFGS: 76 11:36:38 -128.650000 0.000000 BFGS: 77 11:36:38 -128.650000 0.000000 BFGS: 78 11:36:38 -128.650000 0.000000 BFGS: 79 11:36:38 -128.650000 0.000000 BFGS: 80 11:36:38 -128.650000 0.000000 BFGS: 81 11:36:38 -128.650000 0.000000 BFGS: 82 11:36:38 -128.650000 0.000000 BFGS: 83 11:36:38 -128.650000 0.000000 BFGS: 84 11:36:38 -128.650000 0.000000 BFGS: 85 11:36:39 -128.650000 0.000000 BFGS: 86 11:36:39 -128.650000 0.000000 BFGS: 87 11:36:39 -128.650000 0.000000 BFGS: 88 11:36:39 -128.650000 0.000000 BFGS: 89 11:36:39 -128.650000 0.000000 BFGS: 90 11:36:39 -128.650000 0.000000 BFGS: 91 11:36:39 -128.650000 0.000000 BFGS: 92 11:36:39 -128.650000 0.000000 BFGS: 93 11:36:39 -128.650000 0.000000 BFGS: 94 11:36:39 -128.650000 0.000000 BFGS: 95 11:36:39 -128.650000 0.000000 BFGS: 96 11:36:39 -128.650000 0.000000 BFGS: 97 11:36:39 -128.650000 0.000000 BFGS: 98 11:36:39 -128.650000 0.000000 BFGS: 99 11:36:39 -128.650000 0.000000 BFGS: 100 11:36:39 -128.650000 0.000000 BFGS: 101 11:36:39 -128.650000 0.000000 BFGS: 102 11:36:39 -128.650000 0.000000 BFGS: 103 11:36:39 -128.650000 0.000000 BFGS: 104 11:36:39 -128.650000 0.000000 BFGS: 105 11:36:39 -128.650000 0.000000 BFGS: 106 11:36:39 -128.650000 0.000000 BFGS: 107 11:36:39 -128.650000 0.000000 BFGS: 108 11:36:39 -128.650000 0.000000 BFGS: 109 11:36:39 -128.650000 0.000000 BFGS: 110 11:36:39 -128.650000 0.000000 BFGS: 111 11:36:39 -128.650000 0.000000 BFGS: 112 11:36:39 -128.650000 0.000000 BFGS: 113 11:36:39 -128.650000 0.000000 BFGS: 114 11:36:39 -128.650000 0.000000 BFGS: 115 11:36:40 -128.650000 0.000000 BFGS: 116 11:36:40 -128.650000 0.000000 BFGS: 117 11:36:40 -128.650000 0.000000 BFGS: 118 11:36:40 -128.650000 0.000000 BFGS: 119 11:36:40 -128.650000 0.000000 BFGS: 120 11:36:40 -128.650000 0.000000 BFGS: 121 11:36:40 -128.650000 0.000000 BFGS: 122 11:36:40 -128.650000 0.000000 BFGS: 123 11:36:40 -128.650000 0.000000 BFGS: 124 11:36:40 -128.650000 0.000000 BFGS: 125 11:36:40 -128.650000 0.000000 BFGS: 126 11:36:40 -128.650000 0.000000 BFGS: 127 11:36:40 -128.650000 0.000000 BFGS: 128 11:36:40 -128.650000 0.000000 BFGS: 129 11:36:40 -128.650000 0.000000 BFGS: 130 11:36:40 -128.650000 0.000000 BFGS: 131 11:36:40 -128.650000 0.000000 BFGS: 132 11:36:40 -128.650000 0.000000 BFGS: 133 11:36:40 -128.650000 0.000000 BFGS: 134 11:36:40 -128.650000 0.000000 BFGS: 135 11:36:40 -128.650000 0.000000 BFGS: 136 11:36:40 -128.650000 0.000000 BFGS: 137 11:36:40 -128.650000 0.000000 BFGS: 138 11:36:40 -128.650000 0.000000 BFGS: 139 11:36:40 -128.650000 0.000000 BFGS: 140 11:36:40 -128.650000 0.000000 BFGS: 141 11:36:40 -128.650000 0.000000 BFGS: 142 11:36:40 -128.650000 0.000000 BFGS: 143 11:36:40 -128.650000 0.000000 BFGS: 144 11:36:40 -128.650000 0.000000 BFGS: 145 11:36:40 -128.650000 0.000000 BFGS: 146 11:36:40 -128.650000 0.000000 BFGS: 147 11:36:40 -128.650000 0.000000 BFGS: 148 11:36:40 -128.650000 0.000000 BFGS: 149 11:36:40 -128.650000 0.000000 BFGS: 150 11:36:40 -128.650000 0.000000 BFGS: 151 11:36:40 -128.650000 0.000000 BFGS: 152 11:36:40 -128.650000 0.000000 BFGS: 153 11:36:40 -128.650000 0.000000 BFGS: 154 11:36:40 -128.650000 0.000000 BFGS: 155 11:36:40 -128.650000 0.000000 BFGS: 156 11:36:40 -128.650000 0.000000 BFGS: 157 11:36:40 -128.650000 0.000000 BFGS: 158 11:36:40 -128.650000 0.000000 BFGS: 159 11:36:40 -128.650000 0.000000 BFGS: 160 11:36:40 -128.650000 0.000000 BFGS: 161 11:36:40 -128.650000 0.000000 BFGS: 162 11:36:40 -128.650000 0.000000 BFGS: 163 11:36:40 -128.650000 0.000000 BFGS: 164 11:36:40 -128.650000 0.000000 BFGS: 165 11:36:40 -128.650000 0.000000 BFGS: 166 11:36:40 -128.650000 0.000000 BFGS: 167 11:36:40 -128.650000 0.000000 BFGS: 168 11:36:40 -128.650000 0.000000 BFGS: 169 11:36:40 -128.650000 0.000000 BFGS: 170 11:36:40 -128.650000 0.000000 BFGS: 171 11:36:40 -128.650000 0.000000 BFGS: 172 11:36:40 -128.650000 0.000000 BFGS: 173 11:36:40 -128.650000 0.000000 BFGS: 174 11:36:40 -128.650000 0.000000 BFGS: 175 11:36:40 -128.650000 0.000000 BFGS: 176 11:36:40 -128.650000 0.000000 BFGS: 177 11:36:40 -128.650000 0.000000 BFGS: 178 11:36:40 -128.650000 0.000000 BFGS: 179 11:36:40 -128.650000 0.000000 BFGS: 180 11:36:40 -128.650000 0.000000 BFGS: 181 11:36:40 -128.650000 0.000000 BFGS: 182 11:36:40 -128.650000 0.000000 BFGS: 183 11:36:40 -128.650000 0.000000 BFGS: 184 11:36:40 -128.650000 0.000000 BFGS: 185 11:36:40 -128.650000 0.000000 BFGS: 186 11:36:40 -128.650000 0.000000 BFGS: 187 11:36:40 -128.650000 0.000000 Minimization converged after 187 steps. Maximum force component: 9.772590736645272e-09 eV/Angstrom Maximum stress component: 5.089063577313728e-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 = [[0.00000000e+00 2.00617930e-36 2.75000001e-01] [0.00000000e+00 6.31315092e-35 4.75000000e-01] [9.27868694e-36 0.00000000e+00 6.75000000e-01] [0.00000000e+00 5.01566259e-36 8.75000000e-01] [3.33333333e-01 6.66666667e-01 1.75000001e-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 7.50000005e-02] [0.00000000e+00 1.03755674e-35 8.00000000e-01] [9.71284852e-37 0.00000000e+00 6.00000000e-01] [1.56761279e-38 0.00000000e+00 4.00000000e-01] [0.00000000e+00 2.50771447e-36 2.00000001e-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 1.00000001e-01] [6.66666667e-01 3.33333333e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 5.10799181e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.0827644885524608, -4.737762436305233e-19, -1.5888628010702435e-39], [-1.5413822442762304, 2.6697523609709504, 2.6530249461021983e-38], [-1.2978243499491103e-38, 1.563942106776705e-37, 25.17066664713531]]) forces = [[ 2.68990504e-48 -3.24146774e-47 -5.21693888e-09] [-6.94388192e-49 8.36771889e-48 1.34673184e-09] [-5.03884398e-48 6.07205457e-47 9.77259074e-09] [-2.96247738e-49 3.56993080e-48 5.74557957e-10] [ 4.20147961e-48 -5.06298935e-47 -8.14856360e-09] [-2.85348788e-48 3.43859309e-47 5.53419977e-09] [ 1.13487378e-29 -1.12323374e-29 -3.93791910e-09] [-1.90719421e-48 2.29826273e-47 3.69890962e-09] [ 1.27878293e-48 -1.54099626e-47 -2.48013676e-09] [ 1.20580339e-29 -1.12323374e-29 -7.65143526e-09] [-2.12834639e-48 2.56476197e-47 4.12782342e-09] [-4.76708978e-48 5.74457740e-47 9.24553678e-09] [-2.55353644e-48 3.07713687e-47 4.95245867e-09] [ 4.16989501e-48 -5.02492836e-47 -8.08730682e-09] [ 3.77795525e-49 -4.55262169e-48 -7.32715888e-10] [-2.17176027e-48 2.61707783e-47 4.21202251e-09] [-9.82881756e-30 1.12323374e-29 -8.18968338e-09] [ 1.46952802e-48 -1.77085346e-47 -2.85007751e-09] [ 1.13487378e-29 -1.12323374e-29 -3.68890540e-09] [-3.87679375e-48 4.67172695e-47 7.51885132e-09]] stress = [ 5.16143280e-12 5.16143280e-12 5.08906358e-11 5.41280789e-46 1.87715105e-46 -1.50779827e-27] energy per atom = -6.4324999999953345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0