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 11:41:04 -269.246318 0.239725 BFGS: 1 11:41:05 -269.250515 0.212581 BFGS: 2 11:41:05 -269.254799 0.184240 BFGS: 3 11:41:05 -269.258659 0.180642 BFGS: 4 11:41:05 -269.269676 0.230728 BFGS: 5 11:41:05 -269.281002 0.252685 BFGS: 6 11:41:05 -269.290720 0.164835 BFGS: 7 11:41:05 -269.295921 0.087477 BFGS: 8 11:41:05 -269.299314 0.091725 BFGS: 9 11:41:06 -269.301211 0.061723 BFGS: 10 11:41:06 -269.301825 0.030154 BFGS: 11 11:41:06 -269.301917 0.012565 BFGS: 12 11:41:06 -269.301932 0.009151 BFGS: 13 11:41:06 -269.301943 0.006479 BFGS: 14 11:41:07 -269.301953 0.006605 BFGS: 15 11:41:07 -269.301959 0.006972 BFGS: 16 11:41:07 -269.301964 0.007227 BFGS: 17 11:41:07 -269.301972 0.007224 BFGS: 18 11:41:07 -269.301980 0.006793 BFGS: 19 11:41:07 -269.301988 0.006470 BFGS: 20 11:41:07 -269.301996 0.009508 BFGS: 21 11:41:07 -269.302008 0.011203 BFGS: 22 11:41:07 -269.302026 0.010436 BFGS: 23 11:41:07 -269.302045 0.007648 BFGS: 24 11:41:07 -269.302059 0.007527 BFGS: 25 11:41:07 -269.302067 0.005985 BFGS: 26 11:41:07 -269.302074 0.004739 BFGS: 27 11:41:07 -269.302081 0.005125 BFGS: 28 11:41:07 -269.302086 0.003629 BFGS: 29 11:41:07 -269.302088 0.002858 BFGS: 30 11:41:07 -269.302089 0.002638 BFGS: 31 11:41:07 -269.302090 0.002091 BFGS: 32 11:41:07 -269.302091 0.001650 BFGS: 33 11:41:07 -269.302091 0.000994 BFGS: 34 11:41:07 -269.302091 0.000804 BFGS: 35 11:41:07 -269.302092 0.000800 BFGS: 36 11:41:07 -269.302092 0.000552 BFGS: 37 11:41:07 -269.302092 0.000375 BFGS: 38 11:41:07 -269.302092 0.000380 BFGS: 39 11:41:07 -269.302092 0.000341 BFGS: 40 11:41:07 -269.302092 0.000192 BFGS: 41 11:41:07 -269.302092 0.000088 BFGS: 42 11:41:07 -269.302092 0.000051 BFGS: 43 11:41:07 -269.302092 0.000038 BFGS: 44 11:41:07 -269.302092 0.000033 BFGS: 45 11:41:07 -269.302092 0.000034 BFGS: 46 11:41:07 -269.302092 0.000039 BFGS: 47 11:41:07 -269.302092 0.000042 BFGS: 48 11:41:07 -269.302092 0.000039 BFGS: 49 11:41:07 -269.302092 0.000029 BFGS: 50 11:41:07 -269.302092 0.000012 BFGS: 51 11:41:07 -269.302092 0.000002 BFGS: 52 11:41:08 -269.302092 0.000001 BFGS: 53 11:41:08 -269.302092 0.000001 BFGS: 54 11:41:08 -269.302092 0.000001 BFGS: 55 11:41:08 -269.302092 0.000001 BFGS: 56 11:41:08 -269.302092 0.000001 BFGS: 57 11:41:08 -269.302092 0.000000 BFGS: 58 11:41:08 -269.302092 0.000000 BFGS: 59 11:41:08 -269.302092 0.000000 BFGS: 60 11:41:08 -269.302092 0.000000 BFGS: 61 11:41:08 -269.302092 0.000000 BFGS: 62 11:41:08 -269.302092 0.000000 BFGS: 63 11:41:08 -269.302092 0.000000 BFGS: 64 11:41:08 -269.302092 0.000000 BFGS: 65 11:41:08 -269.302092 0.000000 BFGS: 66 11:41:08 -269.302092 0.000000 BFGS: 67 11:41:08 -269.302092 0.000000 BFGS: 68 11:41:08 -269.302092 0.000000 BFGS: 69 11:41:08 -269.302092 0.000000 BFGS: 70 11:41:08 -269.302092 0.000000 BFGS: 71 11:41:08 -269.302092 0.000000 BFGS: 72 11:41:08 -269.302092 0.000000 BFGS: 73 11:41:08 -269.302092 0.000000 BFGS: 74 11:41:08 -269.302092 0.000000 BFGS: 75 11:41:08 -269.302092 0.000000 BFGS: 76 11:41:08 -269.302092 0.000000 BFGS: 77 11:41:08 -269.302092 0.000000 BFGS: 78 11:41:08 -269.302092 0.000000 BFGS: 79 11:41:08 -269.302092 0.000000 BFGS: 80 11:41:08 -269.302092 0.000000 BFGS: 81 11:41:08 -269.302092 0.000000 BFGS: 82 11:41:08 -269.302092 0.000000 BFGS: 83 11:41:08 -269.302092 0.000000 BFGS: 84 11:41:08 -269.302092 0.000000 BFGS: 85 11:41:08 -269.302092 0.000000 BFGS: 86 11:41:08 -269.302092 0.000000 BFGS: 87 11:41:08 -269.302092 0.000000 BFGS: 88 11:41:08 -269.302092 0.000000 BFGS: 89 11:41:08 -269.302092 0.000000 BFGS: 90 11:41:08 -269.302092 0.000000 BFGS: 91 11:41:08 -269.302092 0.000000 BFGS: 92 11:41:08 -269.302092 0.000000 BFGS: 93 11:41:08 -269.302092 0.000000 BFGS: 94 11:41:08 -269.302092 0.000000 BFGS: 95 11:41:09 -269.302092 0.000000 BFGS: 96 11:41:09 -269.302092 0.000000 BFGS: 97 11:41:09 -269.302092 0.000000 BFGS: 98 11:41:09 -269.302092 0.000000 BFGS: 99 11:41:09 -269.302092 0.000000 BFGS: 100 11:41:09 -269.302092 0.000000 BFGS: 101 11:41:09 -269.302092 0.000000 BFGS: 102 11:41:09 -269.302092 0.000000 BFGS: 103 11:41:09 -269.302092 0.000000 BFGS: 104 11:41:09 -269.302092 0.000000 BFGS: 105 11:41:09 -269.302092 0.000000 BFGS: 106 11:41:09 -269.302092 0.000000 BFGS: 107 11:41:09 -269.302092 0.000000 BFGS: 108 11:41:09 -269.302092 0.000000 BFGS: 109 11:41:09 -269.302092 0.000000 BFGS: 110 11:41:09 -269.302092 0.000000 BFGS: 111 11:41:09 -269.302092 0.000000 BFGS: 112 11:41:09 -269.302092 0.000000 BFGS: 113 11:41:09 -269.302092 0.000000 BFGS: 114 11:41:09 -269.302092 0.000000 BFGS: 115 11:41:09 -269.302092 0.000000 BFGS: 116 11:41:09 -269.302092 0.000000 BFGS: 117 11:41:09 -269.302092 0.000000 BFGS: 118 11:41:09 -269.302092 0.000000 BFGS: 119 11:41:09 -269.302092 0.000000 BFGS: 120 11:41:09 -269.302092 0.000000 BFGS: 121 11:41:09 -269.302092 0.000000 BFGS: 122 11:41:09 -269.302092 0.000000 BFGS: 123 11:41:09 -269.302092 0.000000 BFGS: 124 11:41:09 -269.302092 0.000000 BFGS: 125 11:41:09 -269.302092 0.000000 BFGS: 126 11:41:09 -269.302092 0.000000 BFGS: 127 11:41:09 -269.302092 0.000000 BFGS: 128 11:41:09 -269.302092 0.000000 BFGS: 129 11:41:09 -269.302092 0.000000 BFGS: 130 11:41:09 -269.302092 0.000000 BFGS: 131 11:41:09 -269.302092 0.000000 BFGS: 132 11:41:09 -269.302092 0.000000 BFGS: 133 11:41:09 -269.302092 0.000000 BFGS: 134 11:41:09 -269.302092 0.000000 BFGS: 135 11:41:10 -269.302092 0.000000 BFGS: 136 11:41:10 -269.302092 0.000000 BFGS: 137 11:41:10 -269.302092 0.000000 BFGS: 138 11:41:10 -269.302092 0.000000 BFGS: 139 11:41:10 -269.302092 0.000000 BFGS: 140 11:41:10 -269.302092 0.000000 BFGS: 141 11:41:10 -269.302092 0.000000 BFGS: 142 11:41:10 -269.302092 0.000000 BFGS: 143 11:41:10 -269.302092 0.000000 BFGS: 144 11:41:10 -269.302092 0.000000 BFGS: 145 11:41:10 -269.302092 0.000000 BFGS: 146 11:41:10 -269.302092 0.000000 BFGS: 147 11:41:10 -269.302092 0.000000 BFGS: 148 11:41:10 -269.302092 0.000000 BFGS: 149 11:41:10 -269.302092 0.000000 BFGS: 150 11:41:10 -269.302092 0.000000 BFGS: 151 11:41:10 -269.302092 0.000000 BFGS: 152 11:41:10 -269.302092 0.000000 BFGS: 153 11:41:10 -269.302092 0.000000 BFGS: 154 11:41:10 -269.302092 0.000000 BFGS: 155 11:41:10 -269.302092 0.000000 BFGS: 156 11:41:10 -269.302092 0.000000 BFGS: 157 11:41:10 -269.302092 0.000000 BFGS: 158 11:41:10 -269.302092 0.000000 BFGS: 159 11:41:10 -269.302092 0.000000 BFGS: 160 11:41:10 -269.302092 0.000000 BFGS: 161 11:41:10 -269.302092 0.000000 BFGS: 162 11:41:10 -269.302092 0.000000 BFGS: 163 11:41:10 -269.302092 0.000000 BFGS: 164 11:41:10 -269.302092 0.000000 BFGS: 165 11:41:10 -269.302092 0.000000 BFGS: 166 11:41:10 -269.302092 0.000000 BFGS: 167 11:41:10 -269.302092 0.000000 BFGS: 168 11:41:10 -269.302092 0.000000 BFGS: 169 11:41:10 -269.302092 0.000000 BFGS: 170 11:41:11 -269.302092 0.000000 BFGS: 171 11:41:11 -269.302092 0.000000 BFGS: 172 11:41:11 -269.302092 0.000000 BFGS: 173 11:41:11 -269.302092 0.000000 BFGS: 174 11:41:11 -269.302092 0.000000 BFGS: 175 11:41:11 -269.302092 0.000000 BFGS: 176 11:41:11 -269.302092 0.000000 BFGS: 177 11:41:11 -269.302092 0.000000 BFGS: 178 11:41:11 -269.302092 0.000000 BFGS: 179 11:41:11 -269.302092 0.000000 BFGS: 180 11:41:11 -269.302092 0.000000 BFGS: 181 11:41:11 -269.302092 0.000000 BFGS: 182 11:41:11 -269.302092 0.000000 BFGS: 183 11:41:11 -269.302092 0.000000 BFGS: 184 11:41:11 -269.302092 0.000000 BFGS: 185 11:41:11 -269.302092 0.000000 BFGS: 186 11:41:12 -269.302092 0.000000 BFGS: 187 11:41:12 -269.302092 0.000000 BFGS: 188 11:41:12 -269.302092 0.000000 BFGS: 189 11:41:12 -269.302092 0.000000 BFGS: 190 11:41:12 -269.302092 0.000000 BFGS: 191 11:41:12 -269.302092 0.000000 BFGS: 192 11:41:12 -269.302092 0.000000 BFGS: 193 11:41:12 -269.302092 0.000000 BFGS: 194 11:41:12 -269.302092 0.000000 BFGS: 195 11:41:12 -269.302092 0.000000 BFGS: 196 11:41:12 -269.302092 0.000000 BFGS: 197 11:41:12 -269.302092 0.000000 BFGS: 198 11:41:12 -269.302092 0.000000 BFGS: 199 11:41:12 -269.302092 0.000000 BFGS: 200 11:41:12 -269.302092 0.000000 BFGS: 201 11:41:12 -269.302092 0.000000 BFGS: 202 11:41:12 -269.302092 0.000000 BFGS: 203 11:41:12 -269.302092 0.000000 BFGS: 204 11:41:12 -269.302092 0.000000 BFGS: 205 11:41:12 -269.302092 0.000000 BFGS: 206 11:41:12 -269.302092 0.000000 BFGS: 207 11:41:12 -269.302092 0.000000 BFGS: 208 11:41:12 -269.302092 0.000000 BFGS: 209 11:41:12 -269.302092 0.000000 BFGS: 210 11:41:12 -269.302092 0.000000 BFGS: 211 11:41:13 -269.302092 0.000000 BFGS: 212 11:41:13 -269.302092 0.000000 BFGS: 213 11:41:13 -269.302092 0.000000 BFGS: 214 11:41:13 -269.302092 0.000000 BFGS: 215 11:41:13 -269.302092 0.000000 BFGS: 216 11:41:13 -269.302092 0.000000 BFGS: 217 11:41:13 -269.302092 0.000000 BFGS: 218 11:41:13 -269.302092 0.000000 BFGS: 219 11:41:13 -269.302092 0.000000 BFGS: 220 11:41:13 -269.302092 0.000000 BFGS: 221 11:41:13 -269.302092 0.000000 BFGS: 222 11:41:13 -269.302092 0.000000 BFGS: 223 11:41:13 -269.302092 0.000000 BFGS: 224 11:41:13 -269.302092 0.000000 BFGS: 225 11:41:13 -269.302092 0.000000 BFGS: 226 11:41:13 -269.302092 0.000000 BFGS: 227 11:41:13 -269.302092 0.000000 BFGS: 228 11:41:13 -269.302092 0.000000 BFGS: 229 11:41:13 -269.302092 0.000000 BFGS: 230 11:41:13 -269.302092 0.000000 BFGS: 231 11:41:13 -269.302092 0.000000 BFGS: 232 11:41:13 -269.302092 0.000000 BFGS: 233 11:41:13 -269.302092 0.000000 BFGS: 234 11:41:14 -269.302092 0.000000 BFGS: 235 11:41:14 -269.302092 0.000000 BFGS: 236 11:41:14 -269.302092 0.000000 BFGS: 237 11:41:14 -269.302092 0.000000 BFGS: 238 11:41:14 -269.302092 0.000000 BFGS: 239 11:41:14 -269.302092 0.000000 BFGS: 240 11:41:14 -269.302092 0.000000 BFGS: 241 11:41:14 -269.302092 0.000000 BFGS: 242 11:41:14 -269.302092 0.000000 BFGS: 243 11:41:14 -269.302092 0.000000 BFGS: 244 11:41:14 -269.302092 0.000000 BFGS: 245 11:41:14 -269.302092 0.000000 BFGS: 246 11:41:14 -269.302092 0.000000 BFGS: 247 11:41:14 -269.302092 0.000000 BFGS: 248 11:41:14 -269.302092 0.000000 BFGS: 249 11:41:14 -269.302092 0.000000 BFGS: 250 11:41:14 -269.302092 0.000000 BFGS: 251 11:41:14 -269.302092 0.000000 BFGS: 252 11:41:14 -269.302092 0.000000 BFGS: 253 11:41:14 -269.302092 0.000000 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BFGS: 729 11:41:28 -269.302092 0.000000 BFGS: 730 11:41:28 -269.302092 0.000000 BFGS: 731 11:41:28 -269.302092 0.000000 BFGS: 732 11:41:28 -269.302092 0.000000 BFGS: 733 11:41:28 -269.302092 0.000000 BFGS: 734 11:41:28 -269.302092 0.000000 BFGS: 735 11:41:28 -269.302092 0.000000 BFGS: 736 11:41:28 -269.302092 0.000000 BFGS: 737 11:41:28 -269.302092 0.000000 BFGS: 738 11:41:28 -269.302092 0.000000 BFGS: 739 11:41:28 -269.302092 0.000000 BFGS: 740 11:41:28 -269.302092 0.000000 BFGS: 741 11:41:28 -269.302092 0.000000 BFGS: 742 11:41:28 -269.302092 0.000000 BFGS: 743 11:41:28 -269.302092 0.000000 BFGS: 744 11:41:28 -269.302092 0.000000 BFGS: 745 11:41:28 -269.302092 0.000000 BFGS: 746 11:41:28 -269.302092 0.000000 BFGS: 747 11:41:28 -269.302092 0.000000 BFGS: 748 11:41:28 -269.302092 0.000000 BFGS: 749 11:41:28 -269.302092 0.000000 BFGS: 750 11:41:28 -269.302092 0.000000 BFGS: 751 11:41:28 -269.302092 0.000000 BFGS: 752 11:41:28 -269.302092 0.000000 BFGS: 753 11:41:28 -269.302092 0.000000 BFGS: 754 11:41:28 -269.302092 0.000000 BFGS: 755 11:41:28 -269.302092 0.000000 BFGS: 756 11:41:28 -269.302092 0.000000 BFGS: 757 11:41:28 -269.302092 0.000000 BFGS: 758 11:41:28 -269.302092 0.000000 BFGS: 759 11:41:28 -269.302092 0.000000 BFGS: 760 11:41:28 -269.302092 0.000000 BFGS: 761 11:41:28 -269.302092 0.000000 BFGS: 762 11:41:28 -269.302092 0.000000 BFGS: 763 11:41:28 -269.302092 0.000000 BFGS: 764 11:41:28 -269.302092 0.000000 BFGS: 765 11:41:28 -269.302092 0.000000 BFGS: 766 11:41:28 -269.302092 0.000000 BFGS: 767 11:41:28 -269.302092 0.000000 BFGS: 768 11:41:28 -269.302092 0.000000 BFGS: 769 11:41:28 -269.302092 0.000000 BFGS: 770 11:41:28 -269.302092 0.000000 BFGS: 771 11:41:28 -269.302092 0.000000 BFGS: 772 11:41:28 -269.302092 0.000000 BFGS: 773 11:41:28 -269.302092 0.000000 BFGS: 774 11:41:28 -269.302092 0.000000 BFGS: 775 11:41:28 -269.302092 0.000000 BFGS: 776 11:41:28 -269.302092 0.000000 BFGS: 777 11:41:28 -269.302092 0.000000 BFGS: 778 11:41:28 -269.302092 0.000000 BFGS: 779 11:41:28 -269.302092 0.000000 BFGS: 780 11:41:28 -269.302092 0.000000 BFGS: 781 11:41:28 -269.302092 0.000000 BFGS: 782 11:41:28 -269.302092 0.000000 BFGS: 783 11:41:28 -269.302092 0.000000 BFGS: 784 11:41:28 -269.302092 0.000000 BFGS: 785 11:41:28 -269.302092 0.000000 BFGS: 786 11:41:28 -269.302092 0.000000 BFGS: 787 11:41:28 -269.302092 0.000000 BFGS: 788 11:41:28 -269.302092 0.000000 BFGS: 789 11:41:28 -269.302092 0.000000 BFGS: 790 11:41:28 -269.302092 0.000000 BFGS: 791 11:41:28 -269.302092 0.000000 BFGS: 792 11:41:28 -269.302092 0.000000 BFGS: 793 11:41:28 -269.302092 0.000000 BFGS: 794 11:41:28 -269.302092 0.000000 BFGS: 795 11:41:28 -269.302092 0.000000 BFGS: 796 11:41:28 -269.302092 0.000000 BFGS: 797 11:41:28 -269.302092 0.000000 BFGS: 798 11:41:28 -269.302092 0.000000 BFGS: 799 11:41:28 -269.302092 0.000000 BFGS: 800 11:41:28 -269.302092 0.000000 BFGS: 801 11:41:28 -269.302092 0.000000 BFGS: 802 11:41:28 -269.302092 0.000000 BFGS: 803 11:41:28 -269.302092 0.000000 BFGS: 804 11:41:28 -269.302092 0.000000 BFGS: 805 11:41:28 -269.302092 0.000000 BFGS: 806 11:41:28 -269.302092 0.000000 BFGS: 807 11:41:28 -269.302092 0.000000 BFGS: 808 11:41:28 -269.302092 0.000000 BFGS: 809 11:41:28 -269.302092 0.000000 BFGS: 810 11:41:28 -269.302092 0.000000 BFGS: 811 11:41:28 -269.302092 0.000000 BFGS: 812 11:41:28 -269.302092 0.000000 BFGS: 813 11:41:28 -269.302092 0.000000 BFGS: 814 11:41:28 -269.302092 0.000000 BFGS: 815 11:41:28 -269.302092 0.000000 BFGS: 816 11:41:28 -269.302092 0.000000 BFGS: 817 11:41:28 -269.302092 0.000000 BFGS: 818 11:41:28 -269.302092 0.000000 BFGS: 819 11:41:28 -269.302092 0.000000 BFGS: 820 11:41:28 -269.302092 0.000000 BFGS: 821 11:41:28 -269.302092 0.000000 BFGS: 822 11:41:28 -269.302092 0.000000 BFGS: 823 11:41:28 -269.302092 0.000000 BFGS: 824 11:41:28 -269.302092 0.000000 BFGS: 825 11:41:28 -269.302092 0.000000 BFGS: 826 11:41:28 -269.302092 0.000000 BFGS: 827 11:41:28 -269.302092 0.000000 BFGS: 828 11:41:28 -269.302092 0.000000 BFGS: 829 11:41:28 -269.302092 0.000000 BFGS: 830 11:41:28 -269.302092 0.000000 BFGS: 831 11:41:28 -269.302092 0.000000 BFGS: 832 11:41:28 -269.302092 0.000000 BFGS: 833 11:41:28 -269.302092 0.000000 BFGS: 834 11:41:28 -269.302092 0.000000 BFGS: 835 11:41:28 -269.302092 0.000000 BFGS: 836 11:41:28 -269.302092 0.000000 BFGS: 837 11:41:28 -269.302092 0.000000 BFGS: 838 11:41:28 -269.302092 0.000000 BFGS: 839 11:41:28 -269.302092 0.000000 BFGS: 840 11:41:28 -269.302092 0.000000 BFGS: 841 11:41:28 -269.302092 0.000000 BFGS: 842 11:41:28 -269.302092 0.000000 Minimization converged after 842 steps. Maximum force component: 1.0009257866983035e-08 eV/Angstrom Maximum stress component: 1.3661097176280786e-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 = [[3.96493233e-33 1.44266760e-32 3.57144799e-02] [0.00000000e+00 0.00000000e+00 7.50000194e-01] [0.00000000e+00 2.88533519e-32 1.78571622e-01] [1.94943593e-31 3.13924469e-31 8.92857337e-01] [5.52660142e-32 1.68503575e-31 3.21428765e-01] [2.44663900e-33 1.70811843e-31 6.07143050e-01] [8.54059217e-32 1.70811843e-31 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 3.25577602e-36 1.94160109e-07] [0.00000000e+00 2.12360670e-31 7.14285908e-01] [9.10663737e-32 3.00074860e-31 5.71428765e-01] [0.00000000e+00 2.76992179e-32 8.57143051e-01] [2.50928020e-32 7.61728491e-32 1.42857337e-01] [0.00000000e+00 0.00000000e+00 4.28571622e-01] [2.98391837e-32 1.24646480e-31 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([[3.0830003376707222, -2.760513204843424e-20, -2.61675233025886e-18], [-1.5415001688353611, 2.669956612298849, -5.2502579856107405e-18], [-4.4871594315656286e-17, -1.2986484084105418e-16, 52.8624439302584]]) forces = [[ 6.61399854e-27 1.91418620e-26 -7.79183651e-09] [ 3.72862525e-28 1.07911772e-27 -4.39262848e-10] [ 1.35057701e-27 3.90876391e-27 -1.59109126e-09] [ 8.49622766e-27 2.45893035e-26 -1.00092579e-08] [-4.95565573e-27 -1.43423797e-26 5.83817172e-09] [-4.12218993e-27 -1.19363066e-26 4.85819029e-09] [-8.46450503e-27 -2.44974937e-26 9.97188598e-09] [ 6.90362166e-28 1.99800730e-27 -8.13303647e-10] [ 6.71540172e-27 1.94353374e-26 -7.91129784e-09] [ 4.64123170e-27 1.34323914e-26 -5.46775425e-09] [-7.19944991e-27 -2.08362424e-26 8.48154658e-09] [-7.44090592e-27 -2.15350508e-26 8.76600170e-09] [-9.54522440e-28 -2.76252508e-27 1.12450627e-09] [ 3.47161741e-27 1.01449057e-26 -4.12041379e-09] [ 5.64628026e-27 1.63411463e-26 -6.65178446e-09] [ 8.33610371e-27 2.41197852e-26 -9.81870851e-09] [ 5.33816954e-27 1.54494296e-26 -6.28880459e-09] [-4.54540223e-27 -1.31550471e-26 5.35485922e-09] [-7.78931095e-27 -2.25433850e-26 9.17645160e-09] [-6.86965951e-27 -1.98817816e-26 8.09302625e-09] [-2.79820593e-27 -8.09348647e-27 3.29508509e-09] [ 7.84614662e-27 2.27078756e-26 -9.24340871e-09] [ 2.74868444e-27 7.85754153e-27 -3.20761551e-09] [-6.31715031e-27 -1.82766440e-26 7.44021467e-09] [ 7.19305479e-27 2.08177340e-26 -8.47401260e-09] [ 2.40253024e-27 6.95326770e-27 -2.83037904e-09] [-7.57963712e-27 -2.18390127e-26 8.89887675e-09] [-3.84372601e-27 -1.11242953e-26 4.52822668e-09] [-2.63481295e-27 -7.62552723e-27 3.10402726e-09] [ 6.31080639e-27 1.82643804e-26 -7.43465112e-09] [-7.84145988e-27 -2.26943115e-26 9.23788734e-09] [ 4.63386780e-27 1.34110792e-26 -5.45907897e-09] [ 7.93886164e-27 2.29762062e-26 -9.35263467e-09] [ 9.81854629e-29 2.84162836e-28 -1.15670584e-10] [-7.14359057e-27 -2.06745775e-26 8.41573966e-09] [-6.02033963e-27 -1.74237279e-26 7.09245729e-09] [-1.92534799e-27 -5.57223372e-27 2.26821895e-09] [ 6.11710509e-27 1.77037810e-26 -7.20645499e-09] [-6.56789717e-27 -1.90084380e-26 7.73752529e-09] [-2.30082926e-27 -6.65893043e-27 2.71056688e-09] [ 2.44911525e-27 7.08809141e-27 -2.88526003e-09] [ 7.87786736e-27 2.27996800e-26 -9.28077837e-09]] stress = [-4.51480390e-12 -4.51480390e-12 1.36610972e-11 1.32793604e-27 -2.25337667e-27 -8.90465131e-28] energy per atom = -6.411954566869778 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0