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 13:46:21 -128.621251 0.408424 BFGS: 1 13:46:21 -128.625052 0.245868 BFGS: 2 13:46:21 -128.629134 0.188761 BFGS: 3 13:46:21 -128.631074 0.200472 BFGS: 4 13:46:21 -128.637036 0.204522 BFGS: 5 13:46:21 -128.642080 0.249588 BFGS: 6 13:46:21 -128.647213 0.171624 BFGS: 7 13:46:21 -128.649303 0.088995 BFGS: 8 13:46:21 -128.649811 0.041036 BFGS: 9 13:46:21 -128.649908 0.026068 BFGS: 10 13:46:21 -128.649943 0.013690 BFGS: 11 13:46:21 -128.649958 0.009431 BFGS: 12 13:46:21 -128.649963 0.007674 BFGS: 13 13:46:21 -128.649966 0.006330 BFGS: 14 13:46:21 -128.649972 0.006770 BFGS: 15 13:46:21 -128.649981 0.010975 BFGS: 16 13:46:21 -128.649990 0.009688 BFGS: 17 13:46:21 -128.649995 0.005393 BFGS: 18 13:46:21 -128.649997 0.002725 BFGS: 19 13:46:21 -128.649998 0.003863 BFGS: 20 13:46:21 -128.649999 0.003952 BFGS: 21 13:46:21 -128.650000 0.002049 BFGS: 22 13:46:21 -128.650000 0.000665 BFGS: 23 13:46:22 -128.650000 0.000305 BFGS: 24 13:46:22 -128.650000 0.000028 BFGS: 25 13:46:22 -128.650000 0.000009 BFGS: 26 13:46:22 -128.650000 0.000004 BFGS: 27 13:46:22 -128.650000 0.000002 BFGS: 28 13:46:22 -128.650000 0.000002 BFGS: 29 13:46:22 -128.650000 0.000001 BFGS: 30 13:46:22 -128.650000 0.000001 BFGS: 31 13:46:22 -128.650000 0.000001 BFGS: 32 13:46:22 -128.650000 0.000001 BFGS: 33 13:46:22 -128.650000 0.000001 BFGS: 34 13:46:22 -128.650000 0.000001 BFGS: 35 13:46:22 -128.650000 0.000001 BFGS: 36 13:46:22 -128.650000 0.000001 BFGS: 37 13:46:22 -128.650000 0.000001 BFGS: 38 13:46:22 -128.650000 0.000001 BFGS: 39 13:46:22 -128.650000 0.000001 BFGS: 40 13:46:22 -128.650000 0.000001 BFGS: 41 13:46:22 -128.650000 0.000001 BFGS: 42 13:46:22 -128.650000 0.000001 BFGS: 43 13:46:22 -128.650000 0.000001 BFGS: 44 13:46:22 -128.650000 0.000001 BFGS: 45 13:46:22 -128.650000 0.000001 BFGS: 46 13:46:22 -128.650000 0.000001 BFGS: 47 13:46:22 -128.650000 0.000001 BFGS: 48 13:46:22 -128.650000 0.000001 BFGS: 49 13:46:22 -128.650000 0.000001 BFGS: 50 13:46:22 -128.650000 0.000001 BFGS: 51 13:46:22 -128.650000 0.000001 BFGS: 52 13:46:22 -128.650000 0.000001 BFGS: 53 13:46:22 -128.650000 0.000001 BFGS: 54 13:46:22 -128.650000 0.000001 BFGS: 55 13:46:22 -128.650000 0.000001 BFGS: 56 13:46:22 -128.650000 0.000001 BFGS: 57 13:46:22 -128.650000 0.000001 BFGS: 58 13:46:22 -128.650000 0.000001 BFGS: 59 13:46:22 -128.650000 0.000000 BFGS: 60 13:46:22 -128.650000 0.000000 BFGS: 61 13:46:22 -128.650000 0.000000 BFGS: 62 13:46:22 -128.650000 0.000000 BFGS: 63 13:46:22 -128.650000 0.000000 BFGS: 64 13:46:22 -128.650000 0.000000 BFGS: 65 13:46:22 -128.650000 0.000000 BFGS: 66 13:46:22 -128.650000 0.000000 BFGS: 67 13:46:22 -128.650000 0.000000 BFGS: 68 13:46:22 -128.650000 0.000000 BFGS: 69 13:46:22 -128.650000 0.000000 BFGS: 70 13:46:22 -128.650000 0.000000 BFGS: 71 13:46:22 -128.650000 0.000000 BFGS: 72 13:46:22 -128.650000 0.000000 BFGS: 73 13:46:22 -128.650000 0.000000 BFGS: 74 13:46:22 -128.650000 0.000000 BFGS: 75 13:46:22 -128.650000 0.000000 BFGS: 76 13:46:22 -128.650000 0.000000 BFGS: 77 13:46:22 -128.650000 0.000000 BFGS: 78 13:46:22 -128.650000 0.000000 BFGS: 79 13:46:22 -128.650000 0.000000 BFGS: 80 13:46:22 -128.650000 0.000000 BFGS: 81 13:46:22 -128.650000 0.000000 BFGS: 82 13:46:22 -128.650000 0.000000 BFGS: 83 13:46:22 -128.650000 0.000000 BFGS: 84 13:46:22 -128.650000 0.000000 BFGS: 85 13:46:22 -128.650000 0.000000 BFGS: 86 13:46:22 -128.650000 0.000000 BFGS: 87 13:46:22 -128.650000 0.000000 BFGS: 88 13:46:22 -128.650000 0.000000 BFGS: 89 13:46:22 -128.650000 0.000000 BFGS: 90 13:46:22 -128.650000 0.000000 BFGS: 91 13:46:22 -128.650000 0.000000 BFGS: 92 13:46:22 -128.650000 0.000000 BFGS: 93 13:46:22 -128.650000 0.000000 BFGS: 94 13:46:22 -128.650000 0.000000 BFGS: 95 13:46:22 -128.650000 0.000000 BFGS: 96 13:46:22 -128.650000 0.000000 BFGS: 97 13:46:22 -128.650000 0.000000 BFGS: 98 13:46:22 -128.650000 0.000000 BFGS: 99 13:46:22 -128.650000 0.000000 BFGS: 100 13:46:22 -128.650000 0.000000 BFGS: 101 13:46:22 -128.650000 0.000000 BFGS: 102 13:46:22 -128.650000 0.000000 BFGS: 103 13:46:22 -128.650000 0.000000 BFGS: 104 13:46:22 -128.650000 0.000000 BFGS: 105 13:46:22 -128.650000 0.000000 BFGS: 106 13:46:22 -128.650000 0.000000 BFGS: 107 13:46:22 -128.650000 0.000000 BFGS: 108 13:46:22 -128.650000 0.000000 BFGS: 109 13:46:22 -128.650000 0.000000 BFGS: 110 13:46:22 -128.650000 0.000000 BFGS: 111 13:46:22 -128.650000 0.000000 BFGS: 112 13:46:22 -128.650000 0.000000 BFGS: 113 13:46:22 -128.650000 0.000000 BFGS: 114 13:46:22 -128.650000 0.000000 BFGS: 115 13:46:22 -128.650000 0.000000 BFGS: 116 13:46:22 -128.650000 0.000000 BFGS: 117 13:46:22 -128.650000 0.000000 BFGS: 118 13:46:22 -128.650000 0.000000 BFGS: 119 13:46:22 -128.650000 0.000000 BFGS: 120 13:46:22 -128.650000 0.000000 BFGS: 121 13:46:22 -128.650000 0.000000 BFGS: 122 13:46:22 -128.650000 0.000000 BFGS: 123 13:46:22 -128.650000 0.000000 BFGS: 124 13:46:22 -128.650000 0.000000 BFGS: 125 13:46:22 -128.650000 0.000000 BFGS: 126 13:46:22 -128.650000 0.000000 BFGS: 127 13:46:22 -128.650000 0.000000 BFGS: 128 13:46:22 -128.650000 0.000000 BFGS: 129 13:46:22 -128.650000 0.000000 BFGS: 130 13:46:22 -128.650000 0.000000 BFGS: 131 13:46:22 -128.650000 0.000000 BFGS: 132 13:46:22 -128.650000 0.000000 BFGS: 133 13:46:22 -128.650000 0.000000 BFGS: 134 13:46:22 -128.650000 0.000000 BFGS: 135 13:46:22 -128.650000 0.000000 BFGS: 136 13:46:22 -128.650000 0.000000 BFGS: 137 13:46:22 -128.650000 0.000000 BFGS: 138 13:46:22 -128.650000 0.000000 BFGS: 139 13:46:22 -128.650000 0.000000 BFGS: 140 13:46:22 -128.650000 0.000000 BFGS: 141 13:46:22 -128.650000 0.000000 BFGS: 142 13:46:22 -128.650000 0.000000 BFGS: 143 13:46:22 -128.650000 0.000000 BFGS: 144 13:46:22 -128.650000 0.000000 BFGS: 145 13:46:22 -128.650000 0.000000 BFGS: 146 13:46:22 -128.650000 0.000000 BFGS: 147 13:46:22 -128.650000 0.000000 BFGS: 148 13:46:22 -128.650000 0.000000 BFGS: 149 13:46:22 -128.650000 0.000000 BFGS: 150 13:46:22 -128.650000 0.000000 BFGS: 151 13:46:22 -128.650000 0.000000 BFGS: 152 13:46:22 -128.650000 0.000000 BFGS: 153 13:46:22 -128.650000 0.000000 BFGS: 154 13:46:22 -128.650000 0.000000 BFGS: 155 13:46:22 -128.650000 0.000000 BFGS: 156 13:46:22 -128.650000 0.000000 BFGS: 157 13:46:22 -128.650000 0.000000 BFGS: 158 13:46:22 -128.650000 0.000000 BFGS: 159 13:46:22 -128.650000 0.000000 BFGS: 160 13:46:22 -128.650000 0.000000 BFGS: 161 13:46:22 -128.650000 0.000000 BFGS: 162 13:46:22 -128.650000 0.000000 BFGS: 163 13:46:22 -128.650000 0.000000 BFGS: 164 13:46:22 -128.650000 0.000000 BFGS: 165 13:46:22 -128.650000 0.000000 BFGS: 166 13:46:22 -128.650000 0.000000 BFGS: 167 13:46:22 -128.650000 0.000000 BFGS: 168 13:46:22 -128.650000 0.000000 BFGS: 169 13:46:22 -128.650000 0.000000 BFGS: 170 13:46:22 -128.650000 0.000000 BFGS: 171 13:46:22 -128.650000 0.000000 BFGS: 172 13:46:22 -128.650000 0.000000 BFGS: 173 13:46:22 -128.650000 0.000000 BFGS: 174 13:46:22 -128.650000 0.000000 BFGS: 175 13:46:22 -128.650000 0.000000 BFGS: 176 13:46:22 -128.650000 0.000000 BFGS: 177 13:46:22 -128.650000 0.000000 BFGS: 178 13:46:22 -128.650000 0.000000 BFGS: 179 13:46:22 -128.650000 0.000000 BFGS: 180 13:46:22 -128.650000 0.000000 BFGS: 181 13:46:22 -128.650000 0.000000 BFGS: 182 13:46:22 -128.650000 0.000000 BFGS: 183 13:46:22 -128.650000 0.000000 BFGS: 184 13:46:22 -128.650000 0.000000 BFGS: 185 13:46:22 -128.650000 0.000000 BFGS: 186 13:46:22 -128.650000 0.000000 BFGS: 187 13:46:22 -128.650000 0.000000 Minimization converged after 187 steps. Maximum force component: 9.772980535949214e-09 eV/Angstrom Maximum stress component: 5.0889485524056333e-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 1.52760059e-56 2.75000001e-01] [4.89823333e-36 0.00000000e+00 4.75000000e-01] [1.95940597e-37 2.99351384e-36 6.75000000e-01] [0.00000000e+00 1.17865043e-35 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] [6.51212403e-36 0.00000000e+00 8.00000000e-01] [1.75529372e-36 2.51034003e-37 6.00000000e-01] [0.00000000e+00 3.94566665e-36 4.00000000e-01] [4.89776398e-37 0.00000000e+00 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 5.10798515e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.0827644885524585, 8.801655090436827e-19, 5.084320098126061e-43], [-1.5413822442762293, 2.6697523609709504, 2.746864992701021e-41], [4.153040685357521e-42, -4.122727923537395e-40, 25.170666647135292]]) forces = [[-8.60757593e-52 8.54474982e-50 -5.21686255e-09] [ 2.22191364e-52 -2.20569604e-50 1.34665301e-09] [ 1.61249546e-51 -1.60072597e-49 9.77298054e-09] [ 9.48222188e-53 -9.41301178e-51 5.74696624e-10] [-1.34446652e-51 1.33465335e-49 -8.14851603e-09] [ 9.13124523e-52 -9.06459689e-50 5.53424701e-09] [-3.24249651e-30 -8.61266498e-49 -3.93821359e-09] [ 6.10306182e-52 -6.05851598e-50 3.69893161e-09] [-4.09193059e-52 4.06206387e-50 -2.48002918e-09] [ 3.24249651e-30 1.05109722e-48 -7.65160241e-09] [ 6.81082325e-52 -6.76111151e-50 4.12789025e-09] [ 1.52541798e-51 -1.51428405e-49 9.24522303e-09] [ 8.17130867e-52 -8.11166685e-50 4.95245056e-09] [-1.33437836e-51 1.32463882e-49 -8.08737388e-09] [-1.20874883e-52 1.19992626e-50 -7.32596095e-10] [ 6.94974996e-52 -6.89902421e-50 4.21209068e-09] [-1.35126615e-51 1.34140335e-49 -8.18972712e-09] [-4.70284890e-52 4.66852312e-50 -2.85029333e-09] [-6.08611001e-52 6.04168791e-50 -3.68865749e-09] [ 1.24055125e-51 -1.23149655e-49 7.51870843e-09]] stress = [ 5.16306264e-12 5.16306264e-12 5.08894855e-11 7.33693639e-34 7.94743814e-51 -1.12388561e-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