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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 11:43:12 -128.621251 0.408424 BFGS: 1 11:43:12 -128.625052 0.245868 BFGS: 2 11:43:13 -128.629134 0.188761 BFGS: 3 11:43:13 -128.631074 0.200472 BFGS: 4 11:43:13 -128.637036 0.204522 BFGS: 5 11:43:13 -128.642080 0.249588 BFGS: 6 11:43:13 -128.647213 0.171624 BFGS: 7 11:43:13 -128.649303 0.088995 BFGS: 8 11:43:13 -128.649811 0.041036 BFGS: 9 11:43:13 -128.649908 0.026068 BFGS: 10 11:43:13 -128.649943 0.013690 BFGS: 11 11:43:13 -128.649958 0.009431 BFGS: 12 11:43:13 -128.649963 0.007674 BFGS: 13 11:43:13 -128.649966 0.006330 BFGS: 14 11:43:13 -128.649972 0.006770 BFGS: 15 11:43:13 -128.649981 0.010975 BFGS: 16 11:43:13 -128.649990 0.009688 BFGS: 17 11:43:13 -128.649995 0.005393 BFGS: 18 11:43:13 -128.649997 0.002725 BFGS: 19 11:43:13 -128.649998 0.003863 BFGS: 20 11:43:13 -128.649999 0.003952 BFGS: 21 11:43:13 -128.650000 0.002049 BFGS: 22 11:43:13 -128.650000 0.000665 BFGS: 23 11:43:13 -128.650000 0.000305 BFGS: 24 11:43:13 -128.650000 0.000028 BFGS: 25 11:43:13 -128.650000 0.000009 BFGS: 26 11:43:13 -128.650000 0.000004 BFGS: 27 11:43:13 -128.650000 0.000002 BFGS: 28 11:43:13 -128.650000 0.000002 BFGS: 29 11:43:13 -128.650000 0.000001 BFGS: 30 11:43:13 -128.650000 0.000001 BFGS: 31 11:43:13 -128.650000 0.000001 BFGS: 32 11:43:13 -128.650000 0.000001 BFGS: 33 11:43:13 -128.650000 0.000001 BFGS: 34 11:43:13 -128.650000 0.000001 BFGS: 35 11:43:13 -128.650000 0.000001 BFGS: 36 11:43:13 -128.650000 0.000001 BFGS: 37 11:43:13 -128.650000 0.000001 BFGS: 38 11:43:13 -128.650000 0.000001 BFGS: 39 11:43:13 -128.650000 0.000001 BFGS: 40 11:43:13 -128.650000 0.000001 BFGS: 41 11:43:13 -128.650000 0.000001 BFGS: 42 11:43:13 -128.650000 0.000001 BFGS: 43 11:43:13 -128.650000 0.000001 BFGS: 44 11:43:13 -128.650000 0.000001 BFGS: 45 11:43:13 -128.650000 0.000001 BFGS: 46 11:43:13 -128.650000 0.000001 BFGS: 47 11:43:13 -128.650000 0.000001 BFGS: 48 11:43:13 -128.650000 0.000001 BFGS: 49 11:43:13 -128.650000 0.000001 BFGS: 50 11:43:13 -128.650000 0.000001 BFGS: 51 11:43:13 -128.650000 0.000001 BFGS: 52 11:43:13 -128.650000 0.000001 BFGS: 53 11:43:13 -128.650000 0.000001 BFGS: 54 11:43:13 -128.650000 0.000001 BFGS: 55 11:43:13 -128.650000 0.000001 BFGS: 56 11:43:13 -128.650000 0.000001 BFGS: 57 11:43:13 -128.650000 0.000001 BFGS: 58 11:43:13 -128.650000 0.000001 BFGS: 59 11:43:13 -128.650000 0.000000 BFGS: 60 11:43:13 -128.650000 0.000000 BFGS: 61 11:43:13 -128.650000 0.000000 BFGS: 62 11:43:13 -128.650000 0.000000 BFGS: 63 11:43:13 -128.650000 0.000000 BFGS: 64 11:43:13 -128.650000 0.000000 BFGS: 65 11:43:13 -128.650000 0.000000 BFGS: 66 11:43:13 -128.650000 0.000000 BFGS: 67 11:43:13 -128.650000 0.000000 BFGS: 68 11:43:13 -128.650000 0.000000 BFGS: 69 11:43:13 -128.650000 0.000000 BFGS: 70 11:43:13 -128.650000 0.000000 BFGS: 71 11:43:13 -128.650000 0.000000 BFGS: 72 11:43:13 -128.650000 0.000000 BFGS: 73 11:43:13 -128.650000 0.000000 BFGS: 74 11:43:13 -128.650000 0.000000 BFGS: 75 11:43:13 -128.650000 0.000000 BFGS: 76 11:43:14 -128.650000 0.000000 BFGS: 77 11:43:14 -128.650000 0.000000 BFGS: 78 11:43:14 -128.650000 0.000000 BFGS: 79 11:43:14 -128.650000 0.000000 BFGS: 80 11:43:14 -128.650000 0.000000 BFGS: 81 11:43:14 -128.650000 0.000000 BFGS: 82 11:43:14 -128.650000 0.000000 BFGS: 83 11:43:14 -128.650000 0.000000 BFGS: 84 11:43:14 -128.650000 0.000000 BFGS: 85 11:43:14 -128.650000 0.000000 BFGS: 86 11:43:14 -128.650000 0.000000 BFGS: 87 11:43:14 -128.650000 0.000000 BFGS: 88 11:43:14 -128.650000 0.000000 BFGS: 89 11:43:14 -128.650000 0.000000 BFGS: 90 11:43:14 -128.650000 0.000000 BFGS: 91 11:43:14 -128.650000 0.000000 BFGS: 92 11:43:14 -128.650000 0.000000 BFGS: 93 11:43:14 -128.650000 0.000000 BFGS: 94 11:43:14 -128.650000 0.000000 BFGS: 95 11:43:14 -128.650000 0.000000 BFGS: 96 11:43:14 -128.650000 0.000000 BFGS: 97 11:43:14 -128.650000 0.000000 BFGS: 98 11:43:14 -128.650000 0.000000 BFGS: 99 11:43:14 -128.650000 0.000000 BFGS: 100 11:43:14 -128.650000 0.000000 BFGS: 101 11:43:14 -128.650000 0.000000 BFGS: 102 11:43:14 -128.650000 0.000000 BFGS: 103 11:43:14 -128.650000 0.000000 BFGS: 104 11:43:14 -128.650000 0.000000 BFGS: 105 11:43:14 -128.650000 0.000000 BFGS: 106 11:43:14 -128.650000 0.000000 BFGS: 107 11:43:14 -128.650000 0.000000 BFGS: 108 11:43:14 -128.650000 0.000000 BFGS: 109 11:43:14 -128.650000 0.000000 BFGS: 110 11:43:14 -128.650000 0.000000 BFGS: 111 11:43:14 -128.650000 0.000000 BFGS: 112 11:43:14 -128.650000 0.000000 BFGS: 113 11:43:14 -128.650000 0.000000 BFGS: 114 11:43:14 -128.650000 0.000000 BFGS: 115 11:43:14 -128.650000 0.000000 BFGS: 116 11:43:14 -128.650000 0.000000 BFGS: 117 11:43:14 -128.650000 0.000000 BFGS: 118 11:43:14 -128.650000 0.000000 BFGS: 119 11:43:14 -128.650000 0.000000 BFGS: 120 11:43:14 -128.650000 0.000000 BFGS: 121 11:43:14 -128.650000 0.000000 BFGS: 122 11:43:14 -128.650000 0.000000 BFGS: 123 11:43:14 -128.650000 0.000000 BFGS: 124 11:43:14 -128.650000 0.000000 BFGS: 125 11:43:14 -128.650000 0.000000 BFGS: 126 11:43:14 -128.650000 0.000000 BFGS: 127 11:43:14 -128.650000 0.000000 BFGS: 128 11:43:14 -128.650000 0.000000 BFGS: 129 11:43:14 -128.650000 0.000000 BFGS: 130 11:43:14 -128.650000 0.000000 BFGS: 131 11:43:14 -128.650000 0.000000 BFGS: 132 11:43:14 -128.650000 0.000000 BFGS: 133 11:43:14 -128.650000 0.000000 BFGS: 134 11:43:14 -128.650000 0.000000 BFGS: 135 11:43:14 -128.650000 0.000000 BFGS: 136 11:43:14 -128.650000 0.000000 BFGS: 137 11:43:14 -128.650000 0.000000 BFGS: 138 11:43:14 -128.650000 0.000000 BFGS: 139 11:43:14 -128.650000 0.000000 BFGS: 140 11:43:14 -128.650000 0.000000 BFGS: 141 11:43:14 -128.650000 0.000000 BFGS: 142 11:43:14 -128.650000 0.000000 BFGS: 143 11:43:14 -128.650000 0.000000 BFGS: 144 11:43:14 -128.650000 0.000000 BFGS: 145 11:43:14 -128.650000 0.000000 BFGS: 146 11:43:14 -128.650000 0.000000 BFGS: 147 11:43:14 -128.650000 0.000000 BFGS: 148 11:43:14 -128.650000 0.000000 BFGS: 149 11:43:14 -128.650000 0.000000 BFGS: 150 11:43:14 -128.650000 0.000000 BFGS: 151 11:43:14 -128.650000 0.000000 BFGS: 152 11:43:14 -128.650000 0.000000 BFGS: 153 11:43:14 -128.650000 0.000000 BFGS: 154 11:43:14 -128.650000 0.000000 BFGS: 155 11:43:15 -128.650000 0.000000 BFGS: 156 11:43:15 -128.650000 0.000000 BFGS: 157 11:43:15 -128.650000 0.000000 BFGS: 158 11:43:15 -128.650000 0.000000 BFGS: 159 11:43:15 -128.650000 0.000000 BFGS: 160 11:43:15 -128.650000 0.000000 BFGS: 161 11:43:15 -128.650000 0.000000 BFGS: 162 11:43:15 -128.650000 0.000000 BFGS: 163 11:43:15 -128.650000 0.000000 BFGS: 164 11:43:15 -128.650000 0.000000 BFGS: 165 11:43:15 -128.650000 0.000000 BFGS: 166 11:43:15 -128.650000 0.000000 BFGS: 167 11:43:15 -128.650000 0.000000 BFGS: 168 11:43:15 -128.650000 0.000000 BFGS: 169 11:43:15 -128.650000 0.000000 BFGS: 170 11:43:15 -128.650000 0.000000 BFGS: 171 11:43:15 -128.650000 0.000000 BFGS: 172 11:43:15 -128.650000 0.000000 BFGS: 173 11:43:15 -128.650000 0.000000 BFGS: 174 11:43:15 -128.650000 0.000000 BFGS: 175 11:43:15 -128.650000 0.000000 BFGS: 176 11:43:15 -128.650000 0.000000 BFGS: 177 11:43:15 -128.650000 0.000000 BFGS: 178 11:43:15 -128.650000 0.000000 BFGS: 179 11:43:15 -128.650000 0.000000 BFGS: 180 11:43:15 -128.650000 0.000000 BFGS: 181 11:43:15 -128.650000 0.000000 BFGS: 182 11:43:15 -128.650000 0.000000 BFGS: 183 11:43:15 -128.650000 0.000000 BFGS: 184 11:43:15 -128.650000 0.000000 BFGS: 185 11:43:15 -128.650000 0.000000 BFGS: 186 11:43:15 -128.650000 0.000000 BFGS: 187 11:43:15 -128.650000 0.000000 Minimization converged after 187 steps. Maximum force component: 9.773207187979692e-09 eV/Angstrom Maximum stress component: 5.0886552941319444e-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 = [[6.26909992e-37 0.00000000e+00 2.75000001e-01] [3.11271866e-35 0.00000000e+00 4.75000000e-01] [0.00000000e+00 3.46361400e-36 6.75000000e-01] [0.00000000e+00 8.70074363e-37 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] [3.87619262e-36 7.36642170e-37 8.00000000e-01] [7.46484831e-37 0.00000000e+00 6.00000000e-01] [1.28513995e-36 0.00000000e+00 4.00000000e-01] [0.00000000e+00 2.33525996e-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 5.10796960e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.082764488552436, 1.2456825331847243e-18, -1.8875392129728936e-41], [-1.541382244276218, 2.66975236097097, 9.349229864922686e-40], [-1.541697268522051e-40, 2.79583574970238e-40, 25.170666647135295]]) forces = [[ 3.19536423e-50 -5.79472620e-50 -5.21694171e-09] [-1.29699861e-29 1.12323374e-29 1.34684291e-09] [-5.98606586e-50 1.08556052e-49 9.77320719e-09] [-3.52014782e-51 6.38371444e-51 5.74720271e-10] [ 1.13487378e-29 -1.12323374e-29 -8.14851481e-09] [-1.62124826e-30 -5.93641255e-49 5.53429291e-09] [ 2.41216436e-50 -4.37440961e-50 -3.93824301e-09] [-2.26573701e-50 4.10886668e-50 3.69917702e-09] [ 1.51901040e-50 -2.75469359e-50 -2.48002674e-09] [ 4.68647798e-50 -8.49882980e-50 -7.65142272e-09] [-3.24249651e-30 2.80808435e-30 4.12768220e-09] [-1.29699861e-29 1.12323374e-29 9.24512122e-09] [-3.03323688e-50 5.50071163e-50 4.95224295e-09] [ 9.72748954e-30 -1.12323374e-29 -8.08737344e-09] [-1.13487378e-29 1.12323374e-29 -7.32405692e-10] [ 3.24249651e-30 1.35701098e-48 4.21192126e-09] [ 5.01618045e-50 -9.09673832e-50 -8.18971457e-09] [ 1.74569920e-50 -3.16578899e-50 -2.85013235e-09] [ 2.25944200e-50 -4.09745081e-50 -3.68889941e-09] [-4.60504277e-50 8.35114873e-50 7.51846674e-09]] stress = [ 5.16468562e-12 5.16468562e-12 5.08865529e-11 4.89129092e-34 2.53944229e-48 -3.89642920e-28] energy per atom = -6.432499999995332 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0