element(s): ['C', 'Si'] AFLOW prototype label: AB_hP42_156_7a7b7c_7a7b7c 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', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0948', '17.16993', '0.035795695', '0.75001146', '0.17865604', '0.89293731', '0.32151123', '0.60722224', '0.46436731', '0', '0.71427542', '0.57142009', '0.85713501', '0.14284678', '0.42856204', '0.28570317', '0.7023923', '0.94047795', '0.84518945', '0.51190629', '0.41662026', '0.22619687', '0.13090658', '0.66665864', '0.80948712', '0.476198', '0.095200242', '0.9047721', '0.19048242', '0.38091508', '0.083336502', '0.98804706', '0.79762317', '0.6547704', '0.55947403', '0.36905128', '0.27376468', '0.33333903', '0.2380573', '0.047625475', '0.52377299', '0.61905942', '0.76189207', '0.95234763'] 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.0357957 ] [0. 0. 0.75001146] [0. 0. 0.17865604] [0. 0. 0.89293731] [0. 0. 0.32151123] [0. 0. 0.60722224] [0. 0. 0.46436731] [0.33333333 0.66666667 0.7023923 ] [0.33333333 0.66666667 0.94047795] [0.33333333 0.66666667 0.84518945] [0.33333333 0.66666667 0.51190629] [0.33333333 0.66666667 0.41662026] [0.33333333 0.66666667 0.22619687] [0.33333333 0.66666667 0.13090658] [0.66666667 0.33333333 0.0833365 ] [0.66666667 0.33333333 0.98804706] [0.66666667 0.33333333 0.79762317] [0.66666667 0.33333333 0.6547704 ] [0.66666667 0.33333333 0.55947403] [0.66666667 0.33333333 0.36905128] [0.66666667 0.33333333 0.27376468] [0. 0. 0. ] [0. 0. 0.71427542] [0. 0. 0.57142009] [0. 0. 0.85713501] [0. 0. 0.14284678] [0. 0. 0.42856204] [0. 0. 0.28570317] [0.33333333 0.66666667 0.66665864] [0.33333333 0.66666667 0.80948712] [0.33333333 0.66666667 0.476198 ] [0.33333333 0.66666667 0.09520024] [0.33333333 0.66666667 0.9047721 ] [0.33333333 0.66666667 0.19048242] [0.33333333 0.66666667 0.38091508] [0.66666667 0.33333333 0.33333903] [0.66666667 0.33333333 0.2380573 ] [0.66666667 0.33333333 0.04762548] [0.66666667 0.33333333 0.52377299] [0.66666667 0.33333333 0.61905942] [0.66666667 0.33333333 0.76189207] [0.66666667 0.33333333 0.95234763]] spacegroup = 156 cell = [[3.0948, 0, 0], [-1.5474, 2.6801754196321, 0], [0, 0, 53.1375]] ========================================= Step Time Energy fmax BFGS: 0 11:53:17 -269.246318 0.239725 BFGS: 1 11:53:17 -269.250515 0.212581 BFGS: 2 11:53:17 -269.254799 0.184240 BFGS: 3 11:53:17 -269.258659 0.180642 BFGS: 4 11:53:17 -269.269676 0.230728 BFGS: 5 11:53:18 -269.281002 0.252685 BFGS: 6 11:53:18 -269.290720 0.164835 BFGS: 7 11:53:18 -269.295921 0.087477 BFGS: 8 11:53:18 -269.299314 0.091725 BFGS: 9 11:53:18 -269.301211 0.061723 BFGS: 10 11:53:18 -269.301825 0.030154 BFGS: 11 11:53:18 -269.301917 0.012565 BFGS: 12 11:53:18 -269.301932 0.009151 BFGS: 13 11:53:19 -269.301943 0.006479 BFGS: 14 11:53:19 -269.301953 0.006605 BFGS: 15 11:53:19 -269.301959 0.006972 BFGS: 16 11:53:19 -269.301964 0.007227 BFGS: 17 11:53:19 -269.301972 0.007224 BFGS: 18 11:53:19 -269.301980 0.006793 BFGS: 19 11:53:19 -269.301988 0.006470 BFGS: 20 11:53:19 -269.301996 0.009508 BFGS: 21 11:53:20 -269.302008 0.011203 BFGS: 22 11:53:20 -269.302026 0.010436 BFGS: 23 11:53:20 -269.302045 0.007648 BFGS: 24 11:53:20 -269.302059 0.007527 BFGS: 25 11:53:20 -269.302067 0.005985 BFGS: 26 11:53:20 -269.302074 0.004739 BFGS: 27 11:53:20 -269.302081 0.005125 BFGS: 28 11:53:20 -269.302086 0.003629 BFGS: 29 11:53:20 -269.302088 0.002858 BFGS: 30 11:53:20 -269.302089 0.002638 BFGS: 31 11:53:20 -269.302090 0.002091 BFGS: 32 11:53:20 -269.302091 0.001650 BFGS: 33 11:53:20 -269.302091 0.000994 BFGS: 34 11:53:20 -269.302091 0.000804 BFGS: 35 11:53:20 -269.302092 0.000800 BFGS: 36 11:53:20 -269.302092 0.000552 BFGS: 37 11:53:20 -269.302092 0.000375 BFGS: 38 11:53:20 -269.302092 0.000380 BFGS: 39 11:53:21 -269.302092 0.000341 BFGS: 40 11:53:21 -269.302092 0.000192 BFGS: 41 11:53:21 -269.302092 0.000088 BFGS: 42 11:53:21 -269.302092 0.000051 BFGS: 43 11:53:21 -269.302092 0.000038 BFGS: 44 11:53:21 -269.302092 0.000033 BFGS: 45 11:53:21 -269.302092 0.000034 BFGS: 46 11:53:21 -269.302092 0.000039 BFGS: 47 11:53:21 -269.302092 0.000042 BFGS: 48 11:53:21 -269.302092 0.000039 BFGS: 49 11:53:21 -269.302092 0.000029 BFGS: 50 11:53:21 -269.302092 0.000012 BFGS: 51 11:53:22 -269.302092 0.000002 BFGS: 52 11:53:22 -269.302092 0.000001 BFGS: 53 11:53:22 -269.302092 0.000001 BFGS: 54 11:53:22 -269.302092 0.000001 BFGS: 55 11:53:22 -269.302092 0.000001 BFGS: 56 11:53:22 -269.302092 0.000001 BFGS: 57 11:53:22 -269.302092 0.000000 BFGS: 58 11:53:22 -269.302092 0.000000 BFGS: 59 11:53:22 -269.302092 0.000000 BFGS: 60 11:53:22 -269.302092 0.000000 BFGS: 61 11:53:22 -269.302092 0.000000 BFGS: 62 11:53:22 -269.302092 0.000000 BFGS: 63 11:53:23 -269.302092 0.000000 BFGS: 64 11:53:23 -269.302092 0.000000 BFGS: 65 11:53:23 -269.302092 0.000000 BFGS: 66 11:53:23 -269.302092 0.000000 BFGS: 67 11:53:23 -269.302092 0.000000 BFGS: 68 11:53:23 -269.302092 0.000000 BFGS: 69 11:53:23 -269.302092 0.000000 BFGS: 70 11:53:23 -269.302092 0.000000 BFGS: 71 11:53:23 -269.302092 0.000000 BFGS: 72 11:53:23 -269.302092 0.000000 BFGS: 73 11:53:23 -269.302092 0.000000 BFGS: 74 11:53:23 -269.302092 0.000000 BFGS: 75 11:53:23 -269.302092 0.000000 BFGS: 76 11:53:23 -269.302092 0.000000 BFGS: 77 11:53:23 -269.302092 0.000000 BFGS: 78 11:53:23 -269.302092 0.000000 BFGS: 79 11:53:23 -269.302092 0.000000 BFGS: 80 11:53:23 -269.302092 0.000000 BFGS: 81 11:53:24 -269.302092 0.000000 BFGS: 82 11:53:24 -269.302092 0.000000 BFGS: 83 11:53:24 -269.302092 0.000000 BFGS: 84 11:53:24 -269.302092 0.000000 BFGS: 85 11:53:24 -269.302092 0.000000 BFGS: 86 11:53:24 -269.302092 0.000000 BFGS: 87 11:53:24 -269.302092 0.000000 BFGS: 88 11:53:24 -269.302092 0.000000 BFGS: 89 11:53:24 -269.302092 0.000000 BFGS: 90 11:53:24 -269.302092 0.000000 BFGS: 91 11:53:24 -269.302092 0.000000 BFGS: 92 11:53:24 -269.302092 0.000000 BFGS: 93 11:53:24 -269.302092 0.000000 BFGS: 94 11:53:24 -269.302092 0.000000 BFGS: 95 11:53:24 -269.302092 0.000000 BFGS: 96 11:53:24 -269.302092 0.000000 BFGS: 97 11:53:24 -269.302092 0.000000 BFGS: 98 11:53:24 -269.302092 0.000000 BFGS: 99 11:53:24 -269.302092 0.000000 BFGS: 100 11:53:24 -269.302092 0.000000 BFGS: 101 11:53:24 -269.302092 0.000000 BFGS: 102 11:53:24 -269.302092 0.000000 BFGS: 103 11:53:24 -269.302092 0.000000 BFGS: 104 11:53:24 -269.302092 0.000000 BFGS: 105 11:53:24 -269.302092 0.000000 BFGS: 106 11:53:24 -269.302092 0.000000 BFGS: 107 11:53:24 -269.302092 0.000000 BFGS: 108 11:53:24 -269.302092 0.000000 BFGS: 109 11:53:24 -269.302092 0.000000 BFGS: 110 11:53:24 -269.302092 0.000000 BFGS: 111 11:53:24 -269.302092 0.000000 BFGS: 112 11:53:24 -269.302092 0.000000 BFGS: 113 11:53:24 -269.302092 0.000000 BFGS: 114 11:53:24 -269.302092 0.000000 BFGS: 115 11:53:24 -269.302092 0.000000 BFGS: 116 11:53:24 -269.302092 0.000000 BFGS: 117 11:53:24 -269.302092 0.000000 BFGS: 118 11:53:24 -269.302092 0.000000 BFGS: 119 11:53:24 -269.302092 0.000000 BFGS: 120 11:53:24 -269.302092 0.000000 BFGS: 121 11:53:24 -269.302092 0.000000 BFGS: 122 11:53:24 -269.302092 0.000000 BFGS: 123 11:53:25 -269.302092 0.000000 BFGS: 124 11:53:25 -269.302092 0.000000 BFGS: 125 11:53:25 -269.302092 0.000000 BFGS: 126 11:53:25 -269.302092 0.000000 BFGS: 127 11:53:25 -269.302092 0.000000 BFGS: 128 11:53:25 -269.302092 0.000000 BFGS: 129 11:53:25 -269.302092 0.000000 BFGS: 130 11:53:25 -269.302092 0.000000 BFGS: 131 11:53:25 -269.302092 0.000000 BFGS: 132 11:53:25 -269.302092 0.000000 BFGS: 133 11:53:25 -269.302092 0.000000 BFGS: 134 11:53:25 -269.302092 0.000000 BFGS: 135 11:53:25 -269.302092 0.000000 BFGS: 136 11:53:25 -269.302092 0.000000 BFGS: 137 11:53:25 -269.302092 0.000000 BFGS: 138 11:53:25 -269.302092 0.000000 BFGS: 139 11:53:25 -269.302092 0.000000 BFGS: 140 11:53:25 -269.302092 0.000000 BFGS: 141 11:53:25 -269.302092 0.000000 BFGS: 142 11:53:25 -269.302092 0.000000 BFGS: 143 11:53:25 -269.302092 0.000000 BFGS: 144 11:53:25 -269.302092 0.000000 BFGS: 145 11:53:25 -269.302092 0.000000 BFGS: 146 11:53:25 -269.302092 0.000000 BFGS: 147 11:53:25 -269.302092 0.000000 BFGS: 148 11:53:25 -269.302092 0.000000 BFGS: 149 11:53:25 -269.302092 0.000000 BFGS: 150 11:53:25 -269.302092 0.000000 BFGS: 151 11:53:25 -269.302092 0.000000 BFGS: 152 11:53:25 -269.302092 0.000000 BFGS: 153 11:53:25 -269.302092 0.000000 BFGS: 154 11:53:25 -269.302092 0.000000 BFGS: 155 11:53:25 -269.302092 0.000000 BFGS: 156 11:53:25 -269.302092 0.000000 BFGS: 157 11:53:25 -269.302092 0.000000 BFGS: 158 11:53:25 -269.302092 0.000000 BFGS: 159 11:53:25 -269.302092 0.000000 BFGS: 160 11:53:25 -269.302092 0.000000 BFGS: 161 11:53:25 -269.302092 0.000000 BFGS: 162 11:53:25 -269.302092 0.000000 BFGS: 163 11:53:25 -269.302092 0.000000 BFGS: 164 11:53:25 -269.302092 0.000000 BFGS: 165 11:53:25 -269.302092 0.000000 BFGS: 166 11:53:25 -269.302092 0.000000 BFGS: 167 11:53:25 -269.302092 0.000000 BFGS: 168 11:53:25 -269.302092 0.000000 BFGS: 169 11:53:25 -269.302092 0.000000 BFGS: 170 11:53:25 -269.302092 0.000000 BFGS: 171 11:53:25 -269.302092 0.000000 BFGS: 172 11:53:25 -269.302092 0.000000 BFGS: 173 11:53:25 -269.302092 0.000000 BFGS: 174 11:53:25 -269.302092 0.000000 BFGS: 175 11:53:25 -269.302092 0.000000 BFGS: 176 11:53:25 -269.302092 0.000000 BFGS: 177 11:53:25 -269.302092 0.000000 BFGS: 178 11:53:25 -269.302092 0.000000 BFGS: 179 11:53:25 -269.302092 0.000000 BFGS: 180 11:53:25 -269.302092 0.000000 BFGS: 181 11:53:25 -269.302092 0.000000 BFGS: 182 11:53:25 -269.302092 0.000000 BFGS: 183 11:53:25 -269.302092 0.000000 BFGS: 184 11:53:25 -269.302092 0.000000 BFGS: 185 11:53:25 -269.302092 0.000000 BFGS: 186 11:53:25 -269.302092 0.000000 BFGS: 187 11:53:25 -269.302092 0.000000 BFGS: 188 11:53:25 -269.302092 0.000000 BFGS: 189 11:53:25 -269.302092 0.000000 BFGS: 190 11:53:25 -269.302092 0.000000 BFGS: 191 11:53:25 -269.302092 0.000000 BFGS: 192 11:53:25 -269.302092 0.000000 BFGS: 193 11:53:25 -269.302092 0.000000 BFGS: 194 11:53:25 -269.302092 0.000000 BFGS: 195 11:53:25 -269.302092 0.000000 BFGS: 196 11:53:25 -269.302092 0.000000 BFGS: 197 11:53:25 -269.302092 0.000000 BFGS: 198 11:53:25 -269.302092 0.000000 BFGS: 199 11:53:25 -269.302092 0.000000 BFGS: 200 11:53:25 -269.302092 0.000000 BFGS: 201 11:53:25 -269.302092 0.000000 BFGS: 202 11:53:25 -269.302092 0.000000 BFGS: 203 11:53:25 -269.302092 0.000000 BFGS: 204 11:53:25 -269.302092 0.000000 BFGS: 205 11:53:25 -269.302092 0.000000 BFGS: 206 11:53:25 -269.302092 0.000000 BFGS: 207 11:53:25 -269.302092 0.000000 BFGS: 208 11:53:25 -269.302092 0.000000 BFGS: 209 11:53:25 -269.302092 0.000000 BFGS: 210 11:53:25 -269.302092 0.000000 BFGS: 211 11:53:25 -269.302092 0.000000 BFGS: 212 11:53:25 -269.302092 0.000000 BFGS: 213 11:53:25 -269.302092 0.000000 BFGS: 214 11:53:25 -269.302092 0.000000 BFGS: 215 11:53:25 -269.302092 0.000000 BFGS: 216 11:53:25 -269.302092 0.000000 BFGS: 217 11:53:25 -269.302092 0.000000 BFGS: 218 11:53:25 -269.302092 0.000000 BFGS: 219 11:53:25 -269.302092 0.000000 BFGS: 220 11:53:25 -269.302092 0.000000 BFGS: 221 11:53:25 -269.302092 0.000000 BFGS: 222 11:53:25 -269.302092 0.000000 BFGS: 223 11:53:25 -269.302092 0.000000 BFGS: 224 11:53:25 -269.302092 0.000000 BFGS: 225 11:53:25 -269.302092 0.000000 BFGS: 226 11:53:25 -269.302092 0.000000 BFGS: 227 11:53:25 -269.302092 0.000000 BFGS: 228 11:53:25 -269.302092 0.000000 BFGS: 229 11:53:25 -269.302092 0.000000 BFGS: 230 11:53:25 -269.302092 0.000000 BFGS: 231 11:53:25 -269.302092 0.000000 BFGS: 232 11:53:25 -269.302092 0.000000 BFGS: 233 11:53:26 -269.302092 0.000000 BFGS: 234 11:53:26 -269.302092 0.000000 BFGS: 235 11:53:26 -269.302092 0.000000 BFGS: 236 11:53:26 -269.302092 0.000000 BFGS: 237 11:53:26 -269.302092 0.000000 BFGS: 238 11:53:26 -269.302092 0.000000 BFGS: 239 11:53:26 -269.302092 0.000000 BFGS: 240 11:53:26 -269.302092 0.000000 BFGS: 241 11:53:26 -269.302092 0.000000 BFGS: 242 11:53:26 -269.302092 0.000000 BFGS: 243 11:53:26 -269.302092 0.000000 BFGS: 244 11:53:26 -269.302092 0.000000 BFGS: 245 11:53:26 -269.302092 0.000000 BFGS: 246 11:53:26 -269.302092 0.000000 BFGS: 247 11:53:26 -269.302092 0.000000 BFGS: 248 11:53:26 -269.302092 0.000000 BFGS: 249 11:53:26 -269.302092 0.000000 BFGS: 250 11:53:26 -269.302092 0.000000 BFGS: 251 11:53:26 -269.302092 0.000000 BFGS: 252 11:53:26 -269.302092 0.000000 BFGS: 253 11:53:26 -269.302092 0.000000 BFGS: 254 11:53:26 -269.302092 0.000000 BFGS: 255 11:53:26 -269.302092 0.000000 BFGS: 256 11:53:26 -269.302092 0.000000 BFGS: 257 11:53:26 -269.302092 0.000000 BFGS: 258 11:53:26 -269.302092 0.000000 BFGS: 259 11:53:26 -269.302092 0.000000 BFGS: 260 11:53:26 -269.302092 0.000000 BFGS: 261 11:53:26 -269.302092 0.000000 BFGS: 262 11:53:26 -269.302092 0.000000 BFGS: 263 11:53:26 -269.302092 0.000000 BFGS: 264 11:53:26 -269.302092 0.000000 BFGS: 265 11:53:26 -269.302092 0.000000 BFGS: 266 11:53:26 -269.302092 0.000000 BFGS: 267 11:53:26 -269.302092 0.000000 BFGS: 268 11:53:26 -269.302092 0.000000 BFGS: 269 11:53:26 -269.302092 0.000000 BFGS: 270 11:53:26 -269.302092 0.000000 BFGS: 271 11:53:26 -269.302092 0.000000 BFGS: 272 11:53:26 -269.302092 0.000000 BFGS: 273 11:53:26 -269.302092 0.000000 BFGS: 274 11:53:26 -269.302092 0.000000 BFGS: 275 11:53:26 -269.302092 0.000000 BFGS: 276 11:53:26 -269.302092 0.000000 BFGS: 277 11:53:26 -269.302092 0.000000 BFGS: 278 11:53:26 -269.302092 0.000000 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BFGS: 729 11:53:36 -269.302092 0.000000 BFGS: 730 11:53:36 -269.302092 0.000000 BFGS: 731 11:53:36 -269.302092 0.000000 BFGS: 732 11:53:36 -269.302092 0.000000 BFGS: 733 11:53:36 -269.302092 0.000000 BFGS: 734 11:53:36 -269.302092 0.000000 BFGS: 735 11:53:36 -269.302092 0.000000 BFGS: 736 11:53:36 -269.302092 0.000000 BFGS: 737 11:53:36 -269.302092 0.000000 BFGS: 738 11:53:36 -269.302092 0.000000 BFGS: 739 11:53:36 -269.302092 0.000000 BFGS: 740 11:53:36 -269.302092 0.000000 BFGS: 741 11:53:36 -269.302092 0.000000 BFGS: 742 11:53:36 -269.302092 0.000000 BFGS: 743 11:53:36 -269.302092 0.000000 BFGS: 744 11:53:36 -269.302092 0.000000 BFGS: 745 11:53:36 -269.302092 0.000000 BFGS: 746 11:53:36 -269.302092 0.000000 BFGS: 747 11:53:36 -269.302092 0.000000 BFGS: 748 11:53:36 -269.302092 0.000000 BFGS: 749 11:53:36 -269.302092 0.000000 BFGS: 750 11:53:36 -269.302092 0.000000 BFGS: 751 11:53:36 -269.302092 0.000000 BFGS: 752 11:53:36 -269.302092 0.000000 BFGS: 753 11:53:36 -269.302092 0.000000 BFGS: 754 11:53:36 -269.302092 0.000000 BFGS: 755 11:53:36 -269.302092 0.000000 BFGS: 756 11:53:36 -269.302092 0.000000 BFGS: 757 11:53:36 -269.302092 0.000000 BFGS: 758 11:53:36 -269.302092 0.000000 BFGS: 759 11:53:36 -269.302092 0.000000 BFGS: 760 11:53:36 -269.302092 0.000000 BFGS: 761 11:53:36 -269.302092 0.000000 BFGS: 762 11:53:36 -269.302092 0.000000 BFGS: 763 11:53:36 -269.302092 0.000000 BFGS: 764 11:53:36 -269.302092 0.000000 BFGS: 765 11:53:36 -269.302092 0.000000 BFGS: 766 11:53:36 -269.302092 0.000000 BFGS: 767 11:53:36 -269.302092 0.000000 BFGS: 768 11:53:37 -269.302092 0.000000 BFGS: 769 11:53:37 -269.302092 0.000000 BFGS: 770 11:53:37 -269.302092 0.000000 BFGS: 771 11:53:37 -269.302092 0.000000 BFGS: 772 11:53:37 -269.302092 0.000000 BFGS: 773 11:53:37 -269.302092 0.000000 BFGS: 774 11:53:37 -269.302092 0.000000 BFGS: 775 11:53:37 -269.302092 0.000000 BFGS: 776 11:53:37 -269.302092 0.000000 BFGS: 777 11:53:37 -269.302092 0.000000 BFGS: 778 11:53:37 -269.302092 0.000000 BFGS: 779 11:53:37 -269.302092 0.000000 BFGS: 780 11:53:37 -269.302092 0.000000 BFGS: 781 11:53:37 -269.302092 0.000000 BFGS: 782 11:53:37 -269.302092 0.000000 BFGS: 783 11:53:37 -269.302092 0.000000 BFGS: 784 11:53:37 -269.302092 0.000000 BFGS: 785 11:53:37 -269.302092 0.000000 BFGS: 786 11:53:37 -269.302092 0.000000 BFGS: 787 11:53:37 -269.302092 0.000000 BFGS: 788 11:53:37 -269.302092 0.000000 BFGS: 789 11:53:37 -269.302092 0.000000 BFGS: 790 11:53:37 -269.302092 0.000000 BFGS: 791 11:53:37 -269.302092 0.000000 BFGS: 792 11:53:37 -269.302092 0.000000 BFGS: 793 11:53:37 -269.302092 0.000000 BFGS: 794 11:53:37 -269.302092 0.000000 BFGS: 795 11:53:37 -269.302092 0.000000 BFGS: 796 11:53:37 -269.302092 0.000000 BFGS: 797 11:53:37 -269.302092 0.000000 BFGS: 798 11:53:37 -269.302092 0.000000 BFGS: 799 11:53:37 -269.302092 0.000000 BFGS: 800 11:53:37 -269.302092 0.000000 BFGS: 801 11:53:37 -269.302092 0.000000 BFGS: 802 11:53:37 -269.302092 0.000000 BFGS: 803 11:53:37 -269.302092 0.000000 BFGS: 804 11:53:37 -269.302092 0.000000 BFGS: 805 11:53:37 -269.302092 0.000000 BFGS: 806 11:53:37 -269.302092 0.000000 BFGS: 807 11:53:37 -269.302092 0.000000 BFGS: 808 11:53:38 -269.302092 0.000000 BFGS: 809 11:53:38 -269.302092 0.000000 BFGS: 810 11:53:38 -269.302092 0.000000 BFGS: 811 11:53:38 -269.302092 0.000000 BFGS: 812 11:53:38 -269.302092 0.000000 BFGS: 813 11:53:38 -269.302092 0.000000 BFGS: 814 11:53:38 -269.302092 0.000000 BFGS: 815 11:53:38 -269.302092 0.000000 BFGS: 816 11:53:38 -269.302092 0.000000 BFGS: 817 11:53:38 -269.302092 0.000000 BFGS: 818 11:53:38 -269.302092 0.000000 BFGS: 819 11:53:38 -269.302092 0.000000 BFGS: 820 11:53:38 -269.302092 0.000000 BFGS: 821 11:53:38 -269.302092 0.000000 BFGS: 822 11:53:38 -269.302092 0.000000 BFGS: 823 11:53:38 -269.302092 0.000000 BFGS: 824 11:53:38 -269.302092 0.000000 BFGS: 825 11:53:38 -269.302092 0.000000 BFGS: 826 11:53:38 -269.302092 0.000000 BFGS: 827 11:53:38 -269.302092 0.000000 BFGS: 828 11:53:38 -269.302092 0.000000 BFGS: 829 11:53:38 -269.302092 0.000000 BFGS: 830 11:53:38 -269.302092 0.000000 BFGS: 831 11:53:38 -269.302092 0.000000 BFGS: 832 11:53:38 -269.302092 0.000000 BFGS: 833 11:53:38 -269.302092 0.000000 BFGS: 834 11:53:38 -269.302092 0.000000 BFGS: 835 11:53:38 -269.302092 0.000000 BFGS: 836 11:53:38 -269.302092 0.000000 BFGS: 837 11:53:38 -269.302092 0.000000 BFGS: 838 11:53:38 -269.302092 0.000000 BFGS: 839 11:53:38 -269.302092 0.000000 BFGS: 840 11:53:38 -269.302092 0.000000 BFGS: 841 11:53:38 -269.302092 0.000000 BFGS: 842 11:53:38 -269.302092 0.000000 Minimization converged after 842 steps. Maximum force component: 1.0009406636868333e-08 eV/Angstrom Maximum stress component: 1.366535807934823e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 3.57144799e-02] [0.00000000e+00 0.00000000e+00 7.50000194e-01] [0.00000000e+00 0.00000000e+00 1.78571622e-01] [0.00000000e+00 0.00000000e+00 8.92857337e-01] [0.00000000e+00 0.00000000e+00 3.21428765e-01] [0.00000000e+00 0.00000000e+00 6.07143050e-01] [0.00000000e+00 0.00000000e+00 4.64285907e-01] [3.33333333e-01 6.66666667e-01 7.02381146e-01] [3.33333333e-01 6.66666667e-01 9.40476385e-01] [3.33333333e-01 6.66666667e-01 8.45238289e-01] [3.33333333e-01 6.66666667e-01 5.11904955e-01] [3.33333333e-01 6.66666667e-01 4.16666860e-01] [3.33333333e-01 6.66666667e-01 2.26190670e-01] [3.33333333e-01 6.66666667e-01 1.30952575e-01] [6.66666667e-01 3.33333333e-01 8.33335274e-02] [6.66666667e-01 3.33333333e-01 9.88095432e-01] [6.66666667e-01 3.33333333e-01 7.97619242e-01] [6.66666667e-01 3.33333333e-01 6.54762098e-01] [6.66666667e-01 3.33333333e-01 5.59524003e-01] [6.66666667e-01 3.33333333e-01 3.69047812e-01] [6.66666667e-01 3.33333333e-01 2.73809717e-01] [0.00000000e+00 2.82974871e-36 1.94160103e-07] [0.00000000e+00 0.00000000e+00 7.14285908e-01] [0.00000000e+00 0.00000000e+00 5.71428765e-01] [0.00000000e+00 0.00000000e+00 8.57143051e-01] [0.00000000e+00 0.00000000e+00 1.42857337e-01] [0.00000000e+00 0.00000000e+00 4.28571622e-01] [0.00000000e+00 0.00000000e+00 2.85714479e-01] [3.33333333e-01 6.66666667e-01 6.66666860e-01] [3.33333333e-01 6.66666667e-01 8.09524004e-01] [3.33333333e-01 6.66666667e-01 4.76190669e-01] [3.33333333e-01 6.66666667e-01 9.52382892e-02] [3.33333333e-01 6.66666667e-01 9.04762099e-01] [3.33333333e-01 6.66666667e-01 1.90476384e-01] [3.33333333e-01 6.66666667e-01 3.80952574e-01] [6.66666667e-01 3.33333333e-01 3.33333527e-01] [6.66666667e-01 3.33333333e-01 2.38095432e-01] [6.66666667e-01 3.33333333e-01 4.76192417e-02] [6.66666667e-01 3.33333333e-01 5.23809717e-01] [6.66666667e-01 3.33333333e-01 6.19047812e-01] [6.66666667e-01 3.33333333e-01 7.61904956e-01] [6.66666667e-01 3.33333333e-01 9.52381147e-01]] cellpar = Cell([[3.0830003376707213, -2.0923139719532543e-19, -8.93067570482383e-20], [-1.5415001688353607, 2.669956612298847, -1.7861351409647663e-19], [-1.5313522598750506e-18, -4.420633197315006e-18, 52.86244393025846]]) forces = [[ 2.25720403e-28 6.51598676e-28 -7.79189246e-09] [ 1.27244543e-29 3.67323357e-29 -4.39249526e-10] [ 4.60940915e-29 1.33062181e-28 -1.59117297e-09] [ 2.89958737e-28 8.37038774e-28 -1.00094066e-08] [-1.69122926e-28 -4.88215836e-28 5.83814153e-09] [-1.40741391e-28 -4.06285401e-28 4.85840790e-09] [-2.88875546e-28 -8.33911871e-28 9.97201477e-09] [ 2.35614325e-29 6.80159969e-29 -8.13343171e-10] [ 2.29179811e-28 6.61585128e-28 -7.91131161e-09] [ 1.32445803e-28 4.79692471e-28 -5.46756240e-09] [-2.45703776e-28 -7.09285707e-28 8.48172066e-09] [-2.53935958e-28 -7.33049969e-28 8.76589645e-09] [-3.25716684e-29 -9.40263076e-29 1.12437748e-09] [ 1.19365149e-28 3.44577505e-28 -4.12049772e-09] [ 1.92693905e-28 5.56259388e-28 -6.65181421e-09] [ 2.84433677e-28 8.21089300e-28 -9.81868098e-09] [ 1.82185991e-28 5.25925656e-28 -6.28907992e-09] [-1.55119185e-28 -4.47790517e-28 5.35473088e-09] [-2.65828918e-28 -7.67381988e-28 9.17644272e-09] [-2.34439795e-28 -6.76769393e-28 8.09288681e-09] [-9.54542354e-29 -2.75552642e-28 3.29509042e-09] [ 2.67770014e-28 7.72985450e-28 -9.24344956e-09] [ 6.69760638e-29 2.90697614e-28 -3.20754001e-09] [-2.17154565e-28 -6.20786584e-28 7.44022888e-09] [ 2.71419624e-28 6.86166593e-28 -8.47391535e-09] [ 8.19930481e-29 2.36693542e-28 -2.83040880e-09] [-2.57784573e-28 -7.44159964e-28 8.89875107e-09] [-1.31173125e-28 -3.78664196e-28 4.52811033e-09] [-8.99266412e-29 -2.59595852e-28 3.10427728e-09] [ 2.15371008e-28 6.21722547e-28 -7.43463024e-09] [-2.41667854e-28 -7.94989375e-28 9.23791932e-09] [ 1.58142340e-28 4.56517614e-28 -5.45909051e-09] [ 2.70923849e-28 7.82089784e-28 -9.35232025e-09] [ 3.35083052e-30 9.67301452e-30 -1.15671028e-10] [-2.43791806e-28 -7.03766324e-28 8.41571923e-09] [-2.05459320e-28 -5.93109968e-28 7.09247772e-09] [-6.57045445e-29 -1.89672682e-28 2.26812791e-09] [ 2.08762731e-28 6.02646096e-28 -7.20651183e-09] [-2.24142939e-28 -6.47044931e-28 7.73743825e-09] [-7.85194373e-29 -2.26666091e-28 2.71049938e-09] [ 8.35740368e-29 2.41257463e-28 -2.88498470e-09] [ 2.94792345e-28 7.53637826e-28 -9.28074417e-09]] stress = [-4.51670421e-12 -4.51670421e-12 1.36653581e-11 1.30805476e-25 4.53123459e-26 1.64638700e-28] energy per atom = -6.411954566869776 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0