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 15:28:07 -128.621251 0.4084 BFGS: 1 15:28:07 -128.625052 0.2459 BFGS: 2 15:28:07 -128.629134 0.1888 BFGS: 3 15:28:07 -128.631074 0.2005 BFGS: 4 15:28:07 -128.637036 0.2045 BFGS: 5 15:28:07 -128.642080 0.2496 BFGS: 6 15:28:07 -128.647213 0.1716 BFGS: 7 15:28:07 -128.649303 0.0890 BFGS: 8 15:28:07 -128.649811 0.0410 BFGS: 9 15:28:07 -128.649908 0.0261 BFGS: 10 15:28:07 -128.649943 0.0137 BFGS: 11 15:28:07 -128.649958 0.0094 BFGS: 12 15:28:07 -128.649963 0.0077 BFGS: 13 15:28:07 -128.649966 0.0063 BFGS: 14 15:28:07 -128.649972 0.0068 BFGS: 15 15:28:07 -128.649981 0.0110 BFGS: 16 15:28:07 -128.649990 0.0097 BFGS: 17 15:28:07 -128.649995 0.0054 BFGS: 18 15:28:07 -128.649997 0.0027 BFGS: 19 15:28:07 -128.649998 0.0039 BFGS: 20 15:28:07 -128.649999 0.0040 BFGS: 21 15:28:07 -128.650000 0.0020 BFGS: 22 15:28:07 -128.650000 0.0007 BFGS: 23 15:28:07 -128.650000 0.0003 BFGS: 24 15:28:07 -128.650000 0.0000 BFGS: 25 15:28:07 -128.650000 0.0000 BFGS: 26 15:28:07 -128.650000 0.0000 BFGS: 27 15:28:07 -128.650000 0.0000 BFGS: 28 15:28:07 -128.650000 0.0000 BFGS: 29 15:28:07 -128.650000 0.0000 BFGS: 30 15:28:07 -128.650000 0.0000 BFGS: 31 15:28:07 -128.650000 0.0000 BFGS: 32 15:28:07 -128.650000 0.0000 BFGS: 33 15:28:07 -128.650000 0.0000 BFGS: 34 15:28:07 -128.650000 0.0000 BFGS: 35 15:28:07 -128.650000 0.0000 BFGS: 36 15:28:07 -128.650000 0.0000 BFGS: 37 15:28:07 -128.650000 0.0000 BFGS: 38 15:28:07 -128.650000 0.0000 BFGS: 39 15:28:07 -128.650000 0.0000 BFGS: 40 15:28:07 -128.650000 0.0000 BFGS: 41 15:28:07 -128.650000 0.0000 BFGS: 42 15:28:07 -128.650000 0.0000 BFGS: 43 15:28:07 -128.650000 0.0000 BFGS: 44 15:28:07 -128.650000 0.0000 BFGS: 45 15:28:07 -128.650000 0.0000 BFGS: 46 15:28:07 -128.650000 0.0000 BFGS: 47 15:28:07 -128.650000 0.0000 BFGS: 48 15:28:07 -128.650000 0.0000 BFGS: 49 15:28:07 -128.650000 0.0000 BFGS: 50 15:28:07 -128.650000 0.0000 BFGS: 51 15:28:07 -128.650000 0.0000 BFGS: 52 15:28:07 -128.650000 0.0000 BFGS: 53 15:28:07 -128.650000 0.0000 BFGS: 54 15:28:07 -128.650000 0.0000 BFGS: 55 15:28:07 -128.650000 0.0000 BFGS: 56 15:28:07 -128.650000 0.0000 BFGS: 57 15:28:07 -128.650000 0.0000 BFGS: 58 15:28:07 -128.650000 0.0000 BFGS: 59 15:28:07 -128.650000 0.0000 BFGS: 60 15:28:07 -128.650000 0.0000 BFGS: 61 15:28:07 -128.650000 0.0000 BFGS: 62 15:28:07 -128.650000 0.0000 BFGS: 63 15:28:07 -128.650000 0.0000 BFGS: 64 15:28:07 -128.650000 0.0000 BFGS: 65 15:28:07 -128.650000 0.0000 BFGS: 66 15:28:07 -128.650000 0.0000 BFGS: 67 15:28:07 -128.650000 0.0000 BFGS: 68 15:28:07 -128.650000 0.0000 BFGS: 69 15:28:07 -128.650000 0.0000 BFGS: 70 15:28:07 -128.650000 0.0000 BFGS: 71 15:28:07 -128.650000 0.0000 BFGS: 72 15:28:07 -128.650000 0.0000 BFGS: 73 15:28:07 -128.650000 0.0000 BFGS: 74 15:28:07 -128.650000 0.0000 BFGS: 75 15:28:07 -128.650000 0.0000 BFGS: 76 15:28:07 -128.650000 0.0000 BFGS: 77 15:28:07 -128.650000 0.0000 BFGS: 78 15:28:07 -128.650000 0.0000 BFGS: 79 15:28:07 -128.650000 0.0000 BFGS: 80 15:28:07 -128.650000 0.0000 BFGS: 81 15:28:07 -128.650000 0.0000 BFGS: 82 15:28:07 -128.650000 0.0000 BFGS: 83 15:28:07 -128.650000 0.0000 BFGS: 84 15:28:07 -128.650000 0.0000 BFGS: 85 15:28:07 -128.650000 0.0000 BFGS: 86 15:28:07 -128.650000 0.0000 BFGS: 87 15:28:07 -128.650000 0.0000 BFGS: 88 15:28:07 -128.650000 0.0000 BFGS: 89 15:28:07 -128.650000 0.0000 BFGS: 90 15:28:07 -128.650000 0.0000 BFGS: 91 15:28:07 -128.650000 0.0000 BFGS: 92 15:28:07 -128.650000 0.0000 BFGS: 93 15:28:07 -128.650000 0.0000 BFGS: 94 15:28:07 -128.650000 0.0000 BFGS: 95 15:28:07 -128.650000 0.0000 BFGS: 96 15:28:08 -128.650000 0.0000 BFGS: 97 15:28:08 -128.650000 0.0000 BFGS: 98 15:28:08 -128.650000 0.0000 BFGS: 99 15:28:08 -128.650000 0.0000 BFGS: 100 15:28:08 -128.650000 0.0000 BFGS: 101 15:28:08 -128.650000 0.0000 BFGS: 102 15:28:08 -128.650000 0.0000 BFGS: 103 15:28:08 -128.650000 0.0000 BFGS: 104 15:28:08 -128.650000 0.0000 BFGS: 105 15:28:08 -128.650000 0.0000 BFGS: 106 15:28:08 -128.650000 0.0000 BFGS: 107 15:28:08 -128.650000 0.0000 BFGS: 108 15:28:08 -128.650000 0.0000 BFGS: 109 15:28:08 -128.650000 0.0000 BFGS: 110 15:28:08 -128.650000 0.0000 BFGS: 111 15:28:08 -128.650000 0.0000 BFGS: 112 15:28:08 -128.650000 0.0000 BFGS: 113 15:28:08 -128.650000 0.0000 BFGS: 114 15:28:08 -128.650000 0.0000 BFGS: 115 15:28:08 -128.650000 0.0000 BFGS: 116 15:28:08 -128.650000 0.0000 BFGS: 117 15:28:08 -128.650000 0.0000 BFGS: 118 15:28:08 -128.650000 0.0000 BFGS: 119 15:28:08 -128.650000 0.0000 BFGS: 120 15:28:08 -128.650000 0.0000 BFGS: 121 15:28:08 -128.650000 0.0000 BFGS: 122 15:28:08 -128.650000 0.0000 BFGS: 123 15:28:08 -128.650000 0.0000 BFGS: 124 15:28:08 -128.650000 0.0000 BFGS: 125 15:28:08 -128.650000 0.0000 BFGS: 126 15:28:08 -128.650000 0.0000 BFGS: 127 15:28:08 -128.650000 0.0000 BFGS: 128 15:28:08 -128.650000 0.0000 BFGS: 129 15:28:08 -128.650000 0.0000 BFGS: 130 15:28:08 -128.650000 0.0000 BFGS: 131 15:28:08 -128.650000 0.0000 BFGS: 132 15:28:08 -128.650000 0.0000 BFGS: 133 15:28:08 -128.650000 0.0000 BFGS: 134 15:28:08 -128.650000 0.0000 BFGS: 135 15:28:08 -128.650000 0.0000 BFGS: 136 15:28:08 -128.650000 0.0000 BFGS: 137 15:28:08 -128.650000 0.0000 BFGS: 138 15:28:08 -128.650000 0.0000 BFGS: 139 15:28:08 -128.650000 0.0000 BFGS: 140 15:28:08 -128.650000 0.0000 BFGS: 141 15:28:08 -128.650000 0.0000 BFGS: 142 15:28:08 -128.650000 0.0000 BFGS: 143 15:28:08 -128.650000 0.0000 BFGS: 144 15:28:08 -128.650000 0.0000 BFGS: 145 15:28:08 -128.650000 0.0000 BFGS: 146 15:28:08 -128.650000 0.0000 BFGS: 147 15:28:08 -128.650000 0.0000 BFGS: 148 15:28:08 -128.650000 0.0000 BFGS: 149 15:28:08 -128.650000 0.0000 BFGS: 150 15:28:08 -128.650000 0.0000 BFGS: 151 15:28:08 -128.650000 0.0000 BFGS: 152 15:28:08 -128.650000 0.0000 BFGS: 153 15:28:08 -128.650000 0.0000 BFGS: 154 15:28:08 -128.650000 0.0000 BFGS: 155 15:28:08 -128.650000 0.0000 BFGS: 156 15:28:08 -128.650000 0.0000 BFGS: 157 15:28:08 -128.650000 0.0000 BFGS: 158 15:28:08 -128.650000 0.0000 BFGS: 159 15:28:08 -128.650000 0.0000 BFGS: 160 15:28:08 -128.650000 0.0000 BFGS: 161 15:28:08 -128.650000 0.0000 BFGS: 162 15:28:08 -128.650000 0.0000 BFGS: 163 15:28:08 -128.650000 0.0000 BFGS: 164 15:28:08 -128.650000 0.0000 BFGS: 165 15:28:08 -128.650000 0.0000 BFGS: 166 15:28:08 -128.650000 0.0000 BFGS: 167 15:28:08 -128.650000 0.0000 BFGS: 168 15:28:08 -128.650000 0.0000 BFGS: 169 15:28:08 -128.650000 0.0000 BFGS: 170 15:28:08 -128.650000 0.0000 BFGS: 171 15:28:08 -128.650000 0.0000 BFGS: 172 15:28:08 -128.650000 0.0000 BFGS: 173 15:28:08 -128.650000 0.0000 BFGS: 174 15:28:08 -128.650000 0.0000 BFGS: 175 15:28:08 -128.650000 0.0000 BFGS: 176 15:28:08 -128.650000 0.0000 BFGS: 177 15:28:08 -128.650000 0.0000 BFGS: 178 15:28:08 -128.650000 0.0000 BFGS: 179 15:28:08 -128.650000 0.0000 BFGS: 180 15:28:08 -128.650000 0.0000 BFGS: 181 15:28:08 -128.650000 0.0000 BFGS: 182 15:28:08 -128.650000 0.0000 BFGS: 183 15:28:08 -128.650000 0.0000 BFGS: 184 15:28:08 -128.650000 0.0000 BFGS: 185 15:28:08 -128.650000 0.0000 BFGS: 186 15:28:08 -128.650000 0.0000 BFGS: 187 15:28:08 -128.650000 0.0000 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