element(s): ['C', 'Si'] AFLOW prototype label: AB_hP54_156_9a9b9c_9a9b9c 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', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48', 'z49', 'z50', 'z51', 'z52', 'z53', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '22.083123', '0.027737996', '0.10185281', '0.25006394', '0.95367302', '0.36117442', '0.80561884', '0.4722888', '0.69450991', '0.58340023', '0.22221393', '0.33332381', '0.07407983', '0.44443225', '0.99998277', '0.55554715', '0.66665413', '0.77776987', '0.92589232', '0.65737804', '0.5092664', '0.73148577', '0.43515581', '0.8796954', '0.13885487', '0.99080585', '0.28704109', '0.21292166', '0.96295221', '0.70370561', '0.2592665', '0.40737461', '0.85184069', '0.48148442', '0.62959668', '0.11108069', '0.18517325', '0.76848619', '0.064877279', '0.17598852', '0.32404073', '0.39815432', '0.54626724', '0.62037798', '0.84255183', '0.91667359', '0.5925992', '0.51848559', '0.74070728', '0.037026739', '0.81479934', '0.370376', '0.88889355', '0.1481435', '0.29626557'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.027738 ] [0. 0. 0.10185281] [0. 0. 0.25006394] [0. 0. 0.95367302] [0. 0. 0.36117442] [0. 0. 0.80561884] [0. 0. 0.4722888 ] [0. 0. 0.69450991] [0. 0. 0.58340023] [0.66666667 0.33333333 0.65737804] [0.66666667 0.33333333 0.5092664 ] [0.66666667 0.33333333 0.73148577] [0.66666667 0.33333333 0.43515581] [0.66666667 0.33333333 0.8796954 ] [0.66666667 0.33333333 0.13885487] [0.66666667 0.33333333 0.99080585] [0.66666667 0.33333333 0.28704109] [0.66666667 0.33333333 0.21292166] [0.33333333 0.66666667 0.76848619] [0.33333333 0.66666667 0.06487728] [0.33333333 0.66666667 0.17598852] [0.33333333 0.66666667 0.32404073] [0.33333333 0.66666667 0.39815432] [0.33333333 0.66666667 0.54626724] [0.33333333 0.66666667 0.62037798] [0.33333333 0.66666667 0.84255183] [0.33333333 0.66666667 0.91667359] [0. 0. 0.22221393] [0. 0. 0.33332381] [0. 0. 0.07407983] [0. 0. 0.44443225] [0. 0. 0.99998277] [0. 0. 0.55554715] [0. 0. 0.66665413] [0. 0. 0.77776987] [0. 0. 0.92589232] [0.66666667 0.33333333 0.96295221] [0.66666667 0.33333333 0.70370561] [0.66666667 0.33333333 0.2592665 ] [0.66666667 0.33333333 0.40737461] [0.66666667 0.33333333 0.85184069] [0.66666667 0.33333333 0.48148442] [0.66666667 0.33333333 0.62959668] [0.66666667 0.33333333 0.11108069] [0.66666667 0.33333333 0.18517325] [0.33333333 0.66666667 0.5925992 ] [0.33333333 0.66666667 0.51848559] [0.33333333 0.66666667 0.74070728] [0.33333333 0.66666667 0.03702674] [0.33333333 0.66666667 0.81479934] [0.33333333 0.66666667 0.370376 ] [0.33333333 0.66666667 0.88889355] [0.33333333 0.66666667 0.1481435 ] [0.33333333 0.66666667 0.29626557]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 68.3296]] ========================================= Step Time Energy fmax BFGS: 0 12:05:25 -346.174717 0.249415 BFGS: 1 12:05:25 -346.181521 0.216306 BFGS: 2 12:05:25 -346.185723 0.184009 BFGS: 3 12:05:25 -346.188840 0.179459 BFGS: 4 12:05:25 -346.198812 0.182029 BFGS: 5 12:05:25 -346.209649 0.225155 BFGS: 6 12:05:25 -346.221584 0.188290 BFGS: 7 12:05:25 -346.232360 0.120784 BFGS: 8 12:05:25 -346.239934 0.132255 BFGS: 9 12:05:25 -346.244573 0.076645 BFGS: 10 12:05:25 -346.245961 0.044455 BFGS: 11 12:05:25 -346.246215 0.018410 BFGS: 12 12:05:25 -346.246279 0.016791 BFGS: 13 12:05:25 -346.246329 0.012738 BFGS: 14 12:05:25 -346.246358 0.008475 BFGS: 15 12:05:25 -346.246371 0.008945 BFGS: 16 12:05:25 -346.246379 0.009200 BFGS: 17 12:05:25 -346.246390 0.009228 BFGS: 18 12:05:25 -346.246402 0.008883 BFGS: 19 12:05:25 -346.246414 0.008255 BFGS: 20 12:05:25 -346.246425 0.007575 BFGS: 21 12:05:25 -346.246439 0.006983 BFGS: 22 12:05:25 -346.246464 0.009278 BFGS: 23 12:05:25 -346.246499 0.010242 BFGS: 24 12:05:25 -346.246538 0.011645 BFGS: 25 12:05:25 -346.246572 0.012474 BFGS: 26 12:05:25 -346.246600 0.010622 BFGS: 27 12:05:25 -346.246623 0.008074 BFGS: 28 12:05:25 -346.246639 0.006706 BFGS: 29 12:05:26 -346.246646 0.004370 BFGS: 30 12:05:26 -346.246649 0.003295 BFGS: 31 12:05:26 -346.246652 0.003467 BFGS: 32 12:05:26 -346.246654 0.002621 BFGS: 33 12:05:26 -346.246655 0.001296 BFGS: 34 12:05:26 -346.246656 0.000930 BFGS: 35 12:05:26 -346.246656 0.000878 BFGS: 36 12:05:26 -346.246656 0.000632 BFGS: 37 12:05:26 -346.246656 0.000503 BFGS: 38 12:05:26 -346.246656 0.000483 BFGS: 39 12:05:26 -346.246656 0.000382 BFGS: 40 12:05:26 -346.246656 0.000378 BFGS: 41 12:05:26 -346.246656 0.000328 BFGS: 42 12:05:26 -346.246656 0.000235 BFGS: 43 12:05:26 -346.246656 0.000187 BFGS: 44 12:05:26 -346.246656 0.000191 BFGS: 45 12:05:26 -346.246656 0.000124 BFGS: 46 12:05:26 -346.246656 0.000078 BFGS: 47 12:05:26 -346.246656 0.000087 BFGS: 48 12:05:26 -346.246656 0.000105 BFGS: 49 12:05:26 -346.246656 0.000082 BFGS: 50 12:05:26 -346.246656 0.000048 BFGS: 51 12:05:26 -346.246656 0.000045 BFGS: 52 12:05:26 -346.246656 0.000037 BFGS: 53 12:05:26 -346.246656 0.000033 BFGS: 54 12:05:26 -346.246656 0.000016 BFGS: 55 12:05:26 -346.246656 0.000005 BFGS: 56 12:05:26 -346.246656 0.000003 BFGS: 57 12:05:26 -346.246656 0.000003 BFGS: 58 12:05:26 -346.246656 0.000002 BFGS: 59 12:05:26 -346.246656 0.000002 BFGS: 60 12:05:26 -346.246656 0.000002 BFGS: 61 12:05:26 -346.246656 0.000001 BFGS: 62 12:05:26 -346.246656 0.000001 BFGS: 63 12:05:26 -346.246656 0.000001 BFGS: 64 12:05:26 -346.246656 0.000001 BFGS: 65 12:05:26 -346.246656 0.000001 BFGS: 66 12:05:26 -346.246656 0.000001 BFGS: 67 12:05:26 -346.246656 0.000001 BFGS: 68 12:05:26 -346.246656 0.000001 BFGS: 69 12:05:26 -346.246656 0.000001 BFGS: 70 12:05:26 -346.246656 0.000001 BFGS: 71 12:05:26 -346.246656 0.000001 BFGS: 72 12:05:26 -346.246656 0.000001 BFGS: 73 12:05:26 -346.246656 0.000001 BFGS: 74 12:05:26 -346.246656 0.000001 BFGS: 75 12:05:26 -346.246656 0.000001 BFGS: 76 12:05:26 -346.246656 0.000001 BFGS: 77 12:05:26 -346.246656 0.000001 BFGS: 78 12:05:26 -346.246656 0.000001 BFGS: 79 12:05:26 -346.246656 0.000001 BFGS: 80 12:05:26 -346.246656 0.000001 BFGS: 81 12:05:26 -346.246656 0.000001 BFGS: 82 12:05:26 -346.246656 0.000001 BFGS: 83 12:05:26 -346.246656 0.000001 BFGS: 84 12:05:26 -346.246656 0.000001 BFGS: 85 12:05:26 -346.246656 0.000001 BFGS: 86 12:05:26 -346.246656 0.000001 BFGS: 87 12:05:26 -346.246656 0.000001 BFGS: 88 12:05:26 -346.246656 0.000001 BFGS: 89 12:05:26 -346.246656 0.000001 BFGS: 90 12:05:26 -346.246656 0.000001 BFGS: 91 12:05:26 -346.246656 0.000001 BFGS: 92 12:05:26 -346.246656 0.000001 BFGS: 93 12:05:26 -346.246656 0.000001 BFGS: 94 12:05:26 -346.246656 0.000001 BFGS: 95 12:05:26 -346.246656 0.000001 BFGS: 96 12:05:26 -346.246656 0.000001 BFGS: 97 12:05:26 -346.246656 0.000001 BFGS: 98 12:05:26 -346.246656 0.000001 BFGS: 99 12:05:26 -346.246656 0.000001 BFGS: 100 12:05:26 -346.246656 0.000001 BFGS: 101 12:05:26 -346.246656 0.000001 BFGS: 102 12:05:26 -346.246656 0.000001 BFGS: 103 12:05:26 -346.246656 0.000001 BFGS: 104 12:05:26 -346.246656 0.000001 BFGS: 105 12:05:26 -346.246656 0.000001 BFGS: 106 12:05:26 -346.246656 0.000001 BFGS: 107 12:05:26 -346.246656 0.000001 BFGS: 108 12:05:26 -346.246656 0.000001 BFGS: 109 12:05:26 -346.246656 0.000001 BFGS: 110 12:05:26 -346.246656 0.000001 BFGS: 111 12:05:26 -346.246656 0.000001 BFGS: 112 12:05:26 -346.246656 0.000001 BFGS: 113 12:05:26 -346.246656 0.000001 BFGS: 114 12:05:26 -346.246656 0.000001 BFGS: 115 12:05:26 -346.246656 0.000001 BFGS: 116 12:05:26 -346.246656 0.000001 BFGS: 117 12:05:26 -346.246656 0.000001 BFGS: 118 12:05:26 -346.246656 0.000001 BFGS: 119 12:05:26 -346.246656 0.000001 BFGS: 120 12:05:26 -346.246656 0.000001 BFGS: 121 12:05:26 -346.246656 0.000001 BFGS: 122 12:05:26 -346.246656 0.000001 BFGS: 123 12:05:26 -346.246656 0.000001 BFGS: 124 12:05:26 -346.246656 0.000001 BFGS: 125 12:05:26 -346.246656 0.000001 BFGS: 126 12:05:26 -346.246656 0.000001 BFGS: 127 12:05:26 -346.246656 0.000001 BFGS: 128 12:05:26 -346.246656 0.000001 BFGS: 129 12:05:26 -346.246656 0.000001 BFGS: 130 12:05:26 -346.246656 0.000001 BFGS: 131 12:05:27 -346.246656 0.000001 BFGS: 132 12:05:27 -346.246656 0.000001 BFGS: 133 12:05:27 -346.246656 0.000001 BFGS: 134 12:05:27 -346.246656 0.000001 BFGS: 135 12:05:27 -346.246656 0.000001 BFGS: 136 12:05:27 -346.246656 0.000001 BFGS: 137 12:05:27 -346.246656 0.000001 BFGS: 138 12:05:27 -346.246656 0.000001 BFGS: 139 12:05:27 -346.246656 0.000001 BFGS: 140 12:05:27 -346.246656 0.000001 BFGS: 141 12:05:27 -346.246656 0.000001 BFGS: 142 12:05:27 -346.246656 0.000001 BFGS: 143 12:05:27 -346.246656 0.000001 BFGS: 144 12:05:27 -346.246656 0.000001 BFGS: 145 12:05:27 -346.246656 0.000001 BFGS: 146 12:05:27 -346.246656 0.000001 BFGS: 147 12:05:27 -346.246656 0.000001 BFGS: 148 12:05:27 -346.246656 0.000001 BFGS: 149 12:05:27 -346.246656 0.000001 BFGS: 150 12:05:27 -346.246656 0.000001 BFGS: 151 12:05:27 -346.246656 0.000001 BFGS: 152 12:05:27 -346.246656 0.000001 BFGS: 153 12:05:27 -346.246656 0.000001 BFGS: 154 12:05:27 -346.246656 0.000001 BFGS: 155 12:05:27 -346.246656 0.000001 BFGS: 156 12:05:27 -346.246656 0.000001 BFGS: 157 12:05:27 -346.246656 0.000001 BFGS: 158 12:05:27 -346.246656 0.000001 BFGS: 159 12:05:27 -346.246656 0.000001 BFGS: 160 12:05:27 -346.246656 0.000001 BFGS: 161 12:05:27 -346.246656 0.000001 BFGS: 162 12:05:27 -346.246656 0.000001 BFGS: 163 12:05:27 -346.246656 0.000001 BFGS: 164 12:05:27 -346.246656 0.000001 BFGS: 165 12:05:27 -346.246656 0.000001 BFGS: 166 12:05:27 -346.246656 0.000001 BFGS: 167 12:05:27 -346.246656 0.000001 BFGS: 168 12:05:27 -346.246656 0.000001 BFGS: 169 12:05:27 -346.246656 0.000001 BFGS: 170 12:05:27 -346.246656 0.000001 BFGS: 171 12:05:27 -346.246656 0.000001 BFGS: 172 12:05:27 -346.246656 0.000001 BFGS: 173 12:05:27 -346.246656 0.000001 BFGS: 174 12:05:27 -346.246656 0.000001 BFGS: 175 12:05:27 -346.246656 0.000001 BFGS: 176 12:05:27 -346.246656 0.000001 BFGS: 177 12:05:27 -346.246656 0.000001 BFGS: 178 12:05:27 -346.246656 0.000001 BFGS: 179 12:05:27 -346.246656 0.000001 BFGS: 180 12:05:27 -346.246656 0.000001 BFGS: 181 12:05:27 -346.246656 0.000001 BFGS: 182 12:05:27 -346.246656 0.000001 BFGS: 183 12:05:27 -346.246656 0.000001 BFGS: 184 12:05:27 -346.246656 0.000001 BFGS: 185 12:05:27 -346.246656 0.000001 BFGS: 186 12:05:27 -346.246656 0.000001 BFGS: 187 12:05:27 -346.246656 0.000001 BFGS: 188 12:05:27 -346.246656 0.000001 BFGS: 189 12:05:27 -346.246656 0.000001 BFGS: 190 12:05:27 -346.246656 0.000001 BFGS: 191 12:05:27 -346.246656 0.000001 BFGS: 192 12:05:27 -346.246656 0.000001 BFGS: 193 12:05:27 -346.246656 0.000001 BFGS: 194 12:05:27 -346.246656 0.000001 BFGS: 195 12:05:27 -346.246656 0.000001 BFGS: 196 12:05:27 -346.246656 0.000001 BFGS: 197 12:05:27 -346.246656 0.000001 BFGS: 198 12:05:27 -346.246656 0.000001 BFGS: 199 12:05:27 -346.246656 0.000001 BFGS: 200 12:05:27 -346.246656 0.000001 BFGS: 201 12:05:27 -346.246656 0.000001 BFGS: 202 12:05:27 -346.246656 0.000001 BFGS: 203 12:05:27 -346.246656 0.000001 BFGS: 204 12:05:27 -346.246656 0.000001 BFGS: 205 12:05:27 -346.246656 0.000001 BFGS: 206 12:05:27 -346.246656 0.000001 BFGS: 207 12:05:27 -346.246656 0.000001 BFGS: 208 12:05:27 -346.246656 0.000001 BFGS: 209 12:05:27 -346.246656 0.000001 BFGS: 210 12:05:27 -346.246656 0.000001 BFGS: 211 12:05:27 -346.246656 0.000001 BFGS: 212 12:05:27 -346.246656 0.000001 BFGS: 213 12:05:27 -346.246656 0.000001 BFGS: 214 12:05:27 -346.246656 0.000001 BFGS: 215 12:05:27 -346.246656 0.000001 BFGS: 216 12:05:27 -346.246656 0.000001 BFGS: 217 12:05:27 -346.246656 0.000001 BFGS: 218 12:05:27 -346.246656 0.000001 BFGS: 219 12:05:27 -346.246656 0.000001 BFGS: 220 12:05:27 -346.246656 0.000001 BFGS: 221 12:05:27 -346.246656 0.000001 BFGS: 222 12:05:27 -346.246656 0.000001 BFGS: 223 12:05:27 -346.246656 0.000001 BFGS: 224 12:05:27 -346.246656 0.000001 BFGS: 225 12:05:27 -346.246656 0.000001 BFGS: 226 12:05:27 -346.246656 0.000001 BFGS: 227 12:05:27 -346.246656 0.000001 BFGS: 228 12:05:27 -346.246656 0.000001 BFGS: 229 12:05:27 -346.246656 0.000001 BFGS: 230 12:05:27 -346.246656 0.000001 BFGS: 231 12:05:27 -346.246656 0.000001 BFGS: 232 12:05:27 -346.246656 0.000001 BFGS: 233 12:05:27 -346.246656 0.000001 BFGS: 234 12:05:28 -346.246656 0.000001 BFGS: 235 12:05:28 -346.246656 0.000001 BFGS: 236 12:05:28 -346.246656 0.000001 BFGS: 237 12:05:28 -346.246656 0.000001 BFGS: 238 12:05:28 -346.246656 0.000001 BFGS: 239 12:05:28 -346.246656 0.000001 BFGS: 240 12:05:28 -346.246656 0.000001 BFGS: 241 12:05:28 -346.246656 0.000001 BFGS: 242 12:05:28 -346.246656 0.000001 BFGS: 243 12:05:28 -346.246656 0.000001 BFGS: 244 12:05:28 -346.246656 0.000001 BFGS: 245 12:05:28 -346.246656 0.000001 BFGS: 246 12:05:28 -346.246656 0.000001 BFGS: 247 12:05:28 -346.246656 0.000001 BFGS: 248 12:05:28 -346.246656 0.000001 BFGS: 249 12:05:28 -346.246656 0.000001 BFGS: 250 12:05:28 -346.246656 0.000001 BFGS: 251 12:05:28 -346.246656 0.000001 BFGS: 252 12:05:28 -346.246656 0.000001 BFGS: 253 12:05:28 -346.246656 0.000001 BFGS: 254 12:05:28 -346.246656 0.000001 BFGS: 255 12:05:28 -346.246656 0.000001 BFGS: 256 12:05:28 -346.246656 0.000001 BFGS: 257 12:05:28 -346.246656 0.000001 BFGS: 258 12:05:28 -346.246656 0.000001 BFGS: 259 12:05:28 -346.246656 0.000001 BFGS: 260 12:05:28 -346.246656 0.000001 BFGS: 261 12:05:28 -346.246656 0.000001 BFGS: 262 12:05:28 -346.246656 0.000001 BFGS: 263 12:05:28 -346.246656 0.000001 BFGS: 264 12:05:28 -346.246656 0.000001 BFGS: 265 12:05:28 -346.246656 0.000001 BFGS: 266 12:05:28 -346.246656 0.000001 BFGS: 267 12:05:28 -346.246656 0.000001 BFGS: 268 12:05:28 -346.246656 0.000001 BFGS: 269 12:05:28 -346.246656 0.000001 BFGS: 270 12:05:28 -346.246656 0.000001 BFGS: 271 12:05:28 -346.246656 0.000001 BFGS: 272 12:05:28 -346.246656 0.000001 BFGS: 273 12:05:28 -346.246656 0.000001 BFGS: 274 12:05:28 -346.246656 0.000001 BFGS: 275 12:05:28 -346.246656 0.000001 BFGS: 276 12:05:28 -346.246656 0.000001 BFGS: 277 12:05:28 -346.246656 0.000001 BFGS: 278 12:05:28 -346.246656 0.000001 BFGS: 279 12:05:28 -346.246656 0.000001 BFGS: 280 12:05:28 -346.246656 0.000001 BFGS: 281 12:05:28 -346.246656 0.000001 BFGS: 282 12:05:28 -346.246656 0.000001 BFGS: 283 12:05:28 -346.246656 0.000001 BFGS: 284 12:05:28 -346.246656 0.000001 BFGS: 285 12:05:28 -346.246656 0.000001 BFGS: 286 12:05:28 -346.246656 0.000001 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0.000000 BFGS: 1547 12:06:02 -346.246656 0.000000 BFGS: 1548 12:06:02 -346.246656 0.000000 BFGS: 1549 12:06:02 -346.246656 0.000000 BFGS: 1550 12:06:02 -346.246656 0.000000 BFGS: 1551 12:06:02 -346.246656 0.000000 BFGS: 1552 12:06:02 -346.246656 0.000000 BFGS: 1553 12:06:02 -346.246656 0.000000 BFGS: 1554 12:06:02 -346.246656 0.000000 BFGS: 1555 12:06:02 -346.246656 0.000000 BFGS: 1556 12:06:02 -346.246656 0.000000 BFGS: 1557 12:06:03 -346.246656 0.000000 BFGS: 1558 12:06:03 -346.246656 0.000000 BFGS: 1559 12:06:03 -346.246656 0.000000 BFGS: 1560 12:06:03 -346.246656 0.000000 BFGS: 1561 12:06:03 -346.246656 0.000000 BFGS: 1562 12:06:03 -346.246656 0.000000 BFGS: 1563 12:06:03 -346.246656 0.000000 BFGS: 1564 12:06:03 -346.246656 0.000000 BFGS: 1565 12:06:03 -346.246656 0.000000 BFGS: 1566 12:06:03 -346.246656 0.000000 BFGS: 1567 12:06:03 -346.246656 0.000000 BFGS: 1568 12:06:03 -346.246656 0.000000 BFGS: 1569 12:06:03 -346.246656 0.000000 BFGS: 1570 12:06:03 -346.246656 0.000000 BFGS: 1571 12:06:03 -346.246656 0.000000 BFGS: 1572 12:06:03 -346.246656 0.000000 BFGS: 1573 12:06:03 -346.246656 0.000000 BFGS: 1574 12:06:03 -346.246656 0.000000 BFGS: 1575 12:06:04 -346.246656 0.000000 BFGS: 1576 12:06:04 -346.246656 0.000000 BFGS: 1577 12:06:04 -346.246656 0.000000 BFGS: 1578 12:06:04 -346.246656 0.000000 BFGS: 1579 12:06:04 -346.246656 0.000000 BFGS: 1580 12:06:04 -346.246656 0.000000 BFGS: 1581 12:06:04 -346.246656 0.000000 BFGS: 1582 12:06:04 -346.246656 0.000000 BFGS: 1583 12:06:04 -346.246656 0.000000 BFGS: 1584 12:06:04 -346.246656 0.000000 BFGS: 1585 12:06:04 -346.246656 0.000000 BFGS: 1586 12:06:04 -346.246656 0.000000 BFGS: 1587 12:06:04 -346.246656 0.000000 BFGS: 1588 12:06:04 -346.246656 0.000000 BFGS: 1589 12:06:04 -346.246656 0.000000 BFGS: 1590 12:06:04 -346.246656 0.000000 BFGS: 1591 12:06:04 -346.246656 0.000000 BFGS: 1592 12:06:04 -346.246656 0.000000 BFGS: 1593 12:06:04 -346.246656 0.000000 BFGS: 1594 12:06:05 -346.246656 0.000000 BFGS: 1595 12:06:05 -346.246656 0.000000 BFGS: 1596 12:06:05 -346.246656 0.000000 BFGS: 1597 12:06:05 -346.246656 0.000000 BFGS: 1598 12:06:05 -346.246656 0.000000 BFGS: 1599 12:06:05 -346.246656 0.000000 BFGS: 1600 12:06:05 -346.246656 0.000000 BFGS: 1601 12:06:05 -346.246656 0.000000 BFGS: 1602 12:06:05 -346.246656 0.000000 BFGS: 1603 12:06:05 -346.246656 0.000000 BFGS: 1604 12:06:05 -346.246656 0.000000 BFGS: 1605 12:06:05 -346.246656 0.000000 BFGS: 1606 12:06:05 -346.246656 0.000000 BFGS: 1607 12:06:05 -346.246656 0.000000 BFGS: 1608 12:06:05 -346.246656 0.000000 BFGS: 1609 12:06:05 -346.246656 0.000000 BFGS: 1610 12:06:06 -346.246656 0.000000 BFGS: 1611 12:06:06 -346.246656 0.000000 Minimization converged after 1611 steps. Maximum force component: 1.0034347130982724e-08 eV/Angstrom Maximum stress component: 1.375550950375356e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.31817806e-32 1.87547586e-33 2.77779631e-02] [8.85274348e-33 3.46241697e-33 1.01852037e-01] [6.00955147e-32 2.33136076e-31 2.50000186e-01] [5.20796188e-31 0.00000000e+00 9.53703889e-01] [2.31572772e-31 1.89278794e-31 3.61111297e-01] [3.18187110e-32 0.00000000e+00 8.05555741e-01] [2.13503814e-31 0.00000000e+00 4.72222408e-01] [1.68917813e-31 0.00000000e+00 6.94444630e-01] [7.41792982e-32 0.00000000e+00 5.83333519e-01] [6.66666667e-01 3.33333333e-01 6.57407593e-01] [6.66666667e-01 3.33333333e-01 5.09259445e-01] [6.66666667e-01 3.33333333e-01 7.31481667e-01] [6.66666667e-01 3.33333333e-01 4.35185371e-01] [6.66666667e-01 3.33333333e-01 8.79629815e-01] [6.66666667e-01 3.33333333e-01 1.38889075e-01] [6.66666667e-01 3.33333333e-01 9.90740926e-01] [6.66666667e-01 3.33333333e-01 2.87037223e-01] [6.66666667e-01 3.33333333e-01 2.12963149e-01] [3.33333333e-01 6.66666667e-01 7.68518704e-01] [3.33333333e-01 6.66666667e-01 6.48150002e-02] [3.33333333e-01 6.66666667e-01 1.75926112e-01] [3.33333333e-01 6.66666667e-01 3.24074260e-01] [3.33333333e-01 6.66666667e-01 3.98148334e-01] [3.33333333e-01 6.66666667e-01 5.46296482e-01] [3.33333333e-01 6.66666667e-01 6.20370556e-01] [3.33333333e-01 6.66666667e-01 8.42592778e-01] [3.33333333e-01 6.66666667e-01 9.16666852e-01] [8.44533555e-32 0.00000000e+00 2.22222408e-01] [9.87228914e-32 1.08489065e-31 3.33333520e-01] [7.57986011e-33 0.00000000e+00 7.40742596e-02] [1.75511193e-31 0.00000000e+00 4.44444631e-01] [7.88470069e-32 7.29415841e-31 1.85257920e-07] [5.22122003e-32 1.84662238e-32 5.55555741e-01] [2.24907630e-31 2.53910578e-31 6.66666852e-01] [1.60855093e-31 0.00000000e+00 7.77777963e-01] [4.79623044e-31 2.76993357e-32 9.25926111e-01] [6.66666667e-01 3.33333333e-01 9.62963148e-01] [6.66666667e-01 3.33333333e-01 7.03703889e-01] [6.66666667e-01 3.33333333e-01 2.59259445e-01] [6.66666667e-01 3.33333333e-01 4.07407594e-01] [6.66666667e-01 3.33333333e-01 8.51852037e-01] [6.66666667e-01 3.33333333e-01 4.81481668e-01] [6.66666667e-01 3.33333333e-01 6.29629815e-01] [6.66666667e-01 3.33333333e-01 1.11111297e-01] [6.66666667e-01 3.33333333e-01 1.85185371e-01] [3.33333333e-01 6.66666667e-01 5.92592778e-01] [3.33333333e-01 6.66666667e-01 5.18518704e-01] [3.33333333e-01 6.66666667e-01 7.40740926e-01] [3.33333333e-01 6.66666667e-01 3.70372224e-02] [3.33333333e-01 6.66666667e-01 8.14815000e-01] [3.33333333e-01 6.66666667e-01 3.70370557e-01] [3.33333333e-01 6.66666667e-01 8.88889074e-01] [3.33333333e-01 6.66666667e-01 1.48148334e-01] [3.33333333e-01 6.66666667e-01 2.96296482e-01]] cellpar = Cell([[3.082987217953078, -2.2435343035426585e-18, 1.4471557675325298e-18], [-1.541493608976539, 2.6699452502903025, 3.81280295235038e-18], [3.196854973034494e-17, 1.1568808269107573e-16, 67.96571010601265]]) forces = [[ 2.14796330e-27 7.97055470e-27 4.65623184e-09] [ 6.37636541e-28 2.30748500e-27 1.35562672e-09] [-1.45693829e-27 -5.27238173e-27 -3.09747694e-09] [ 3.79215564e-27 1.37230878e-26 8.06219091e-09] [-3.83732279e-27 -1.39100088e-26 -8.17200529e-09] [ 4.27104716e-27 1.54267678e-26 9.06308761e-09] [-3.07292644e-27 -1.11203346e-26 -6.53309673e-09] [ 1.12484467e-27 4.07059825e-27 2.39143993e-09] [-1.38028915e-27 -4.95979863e-27 -2.91383717e-09] [ 4.71391915e-28 1.70587741e-27 1.00218767e-09] [-2.72794222e-27 -9.87190248e-27 -5.79965409e-09] [ 2.77970533e-27 1.00592233e-26 5.90970339e-09] [-3.59957462e-27 -1.30261738e-26 -7.65276020e-09] [ 4.71978480e-27 1.70800008e-26 1.00343471e-08] [-1.14800688e-27 -4.15441788e-27 -2.44068321e-09] [ 2.41485403e-27 8.73889605e-27 5.13402298e-09] [-3.70103394e-27 -1.33933358e-26 -7.86846455e-09] [-2.72276443e-27 -9.85316503e-27 -5.78864601e-09] [ 1.90824046e-27 7.11477832e-27 4.15347090e-09] [ 8.18324153e-28 3.18231395e-27 1.84318338e-09] [-3.91697583e-30 -1.41747883e-29 -8.32756086e-12] [-3.22045198e-27 -1.16659362e-26 -6.85363277e-09] [-4.13972458e-27 -1.49808735e-26 -8.80112871e-09] [-2.16022891e-27 -7.80572148e-27 -4.58579130e-09] [-4.87065249e-29 -1.76259622e-28 -1.03550946e-10] [ 2.40735346e-27 8.71175290e-27 5.11807663e-09] [ 3.06136607e-27 1.10550301e-26 6.49473098e-09] [-2.19339367e-27 -7.93747324e-27 -4.66319428e-09] [-3.16749681e-27 -1.16717868e-26 -6.83067247e-09] [ 1.05519585e-27 3.85375695e-27 2.26404762e-09] [-2.98564172e-27 -1.08044678e-26 -6.34752784e-09] [ 3.56025363e-27 1.28838787e-26 7.56916307e-09] [-1.57308910e-27 -5.65163745e-27 -3.32028627e-09] [ 1.35420833e-27 4.90062161e-27 2.87907120e-09] [ 3.26612121e-27 1.15926472e-26 6.83697365e-09] [ 4.76393603e-27 1.70188207e-26 1.00248019e-08] [ 1.87786656e-27 6.79564083e-27 3.99237798e-09] [ 2.17659445e-27 7.87668008e-27 4.62747884e-09] [-2.47925436e-27 -8.97194856e-27 -5.27093924e-09] [-3.55332519e-27 -1.28588060e-26 -7.55443308e-09] [ 4.21226885e-27 1.52433974e-26 8.95535912e-09] [-2.67974286e-27 -9.69747820e-27 -5.69718139e-09] [ 3.06042980e-28 1.10751116e-27 6.50652865e-10] [-2.14104338e-28 -7.74802755e-28 -4.55189664e-10] [-1.07684960e-27 -3.89691326e-27 -2.28940156e-09] [-1.82645030e-29 -2.87050709e-28 -1.42242218e-10] [-2.11342027e-27 -7.64806476e-27 -4.49316939e-09] [ 2.86892244e-27 1.03820830e-26 6.09938056e-09] [ 8.05807229e-28 2.72444474e-27 1.62698433e-09] [ 3.55414469e-27 1.28383020e-26 7.54238716e-09] [-4.13643199e-27 -1.47480033e-26 -8.69071703e-09] [ 3.32609735e-27 1.20365118e-26 7.07134262e-09] [-7.16029740e-28 -2.59117503e-27 -1.52229207e-09] [-3.50986393e-27 -1.27015280e-26 -7.46203366e-09]] stress = [-7.79061556e-13 -7.79061556e-13 -1.37555095e-11 1.22967762e-27 -2.08026361e-27 4.13632836e-28] energy per atom = -6.411975118437831 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0