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 12:06:27 -346.174717 0.249415 BFGS: 1 12:06:27 -346.181521 0.216306 BFGS: 2 12:06:27 -346.185723 0.184009 BFGS: 3 12:06:27 -346.188840 0.179459 BFGS: 4 12:06:27 -346.198812 0.182029 BFGS: 5 12:06:27 -346.209649 0.225155 BFGS: 6 12:06:27 -346.221584 0.188290 BFGS: 7 12:06:27 -346.232360 0.120784 BFGS: 8 12:06:27 -346.239934 0.132255 BFGS: 9 12:06:27 -346.244573 0.076645 BFGS: 10 12:06:27 -346.245961 0.044455 BFGS: 11 12:06:27 -346.246215 0.018410 BFGS: 12 12:06:27 -346.246279 0.016791 BFGS: 13 12:06:27 -346.246329 0.012738 BFGS: 14 12:06:27 -346.246358 0.008475 BFGS: 15 12:06:27 -346.246371 0.008945 BFGS: 16 12:06:27 -346.246379 0.009200 BFGS: 17 12:06:27 -346.246390 0.009228 BFGS: 18 12:06:27 -346.246402 0.008883 BFGS: 19 12:06:27 -346.246414 0.008255 BFGS: 20 12:06:27 -346.246425 0.007575 BFGS: 21 12:06:27 -346.246439 0.006983 BFGS: 22 12:06:27 -346.246464 0.009278 BFGS: 23 12:06:27 -346.246499 0.010242 BFGS: 24 12:06:27 -346.246538 0.011645 BFGS: 25 12:06:27 -346.246572 0.012474 BFGS: 26 12:06:27 -346.246600 0.010622 BFGS: 27 12:06:27 -346.246623 0.008074 BFGS: 28 12:06:27 -346.246639 0.006706 BFGS: 29 12:06:27 -346.246646 0.004370 BFGS: 30 12:06:27 -346.246649 0.003295 BFGS: 31 12:06:27 -346.246652 0.003467 BFGS: 32 12:06:27 -346.246654 0.002621 BFGS: 33 12:06:27 -346.246655 0.001296 BFGS: 34 12:06:27 -346.246656 0.000930 BFGS: 35 12:06:27 -346.246656 0.000878 BFGS: 36 12:06:27 -346.246656 0.000632 BFGS: 37 12:06:27 -346.246656 0.000503 BFGS: 38 12:06:27 -346.246656 0.000483 BFGS: 39 12:06:27 -346.246656 0.000382 BFGS: 40 12:06:27 -346.246656 0.000378 BFGS: 41 12:06:27 -346.246656 0.000328 BFGS: 42 12:06:27 -346.246656 0.000235 BFGS: 43 12:06:27 -346.246656 0.000187 BFGS: 44 12:06:27 -346.246656 0.000191 BFGS: 45 12:06:27 -346.246656 0.000124 BFGS: 46 12:06:27 -346.246656 0.000078 BFGS: 47 12:06:27 -346.246656 0.000087 BFGS: 48 12:06:27 -346.246656 0.000105 BFGS: 49 12:06:27 -346.246656 0.000082 BFGS: 50 12:06:27 -346.246656 0.000048 BFGS: 51 12:06:27 -346.246656 0.000045 BFGS: 52 12:06:27 -346.246656 0.000037 BFGS: 53 12:06:27 -346.246656 0.000033 BFGS: 54 12:06:27 -346.246656 0.000016 BFGS: 55 12:06:27 -346.246656 0.000005 BFGS: 56 12:06:27 -346.246656 0.000003 BFGS: 57 12:06:27 -346.246656 0.000003 BFGS: 58 12:06:27 -346.246656 0.000002 BFGS: 59 12:06:27 -346.246656 0.000002 BFGS: 60 12:06:27 -346.246656 0.000002 BFGS: 61 12:06:27 -346.246656 0.000001 BFGS: 62 12:06:27 -346.246656 0.000001 BFGS: 63 12:06:27 -346.246656 0.000001 BFGS: 64 12:06:27 -346.246656 0.000001 BFGS: 65 12:06:27 -346.246656 0.000001 BFGS: 66 12:06:27 -346.246656 0.000001 BFGS: 67 12:06:27 -346.246656 0.000001 BFGS: 68 12:06:27 -346.246656 0.000001 BFGS: 69 12:06:27 -346.246656 0.000001 BFGS: 70 12:06:27 -346.246656 0.000001 BFGS: 71 12:06:27 -346.246656 0.000001 BFGS: 72 12:06:27 -346.246656 0.000001 BFGS: 73 12:06:27 -346.246656 0.000001 BFGS: 74 12:06:27 -346.246656 0.000001 BFGS: 75 12:06:27 -346.246656 0.000001 BFGS: 76 12:06:27 -346.246656 0.000001 BFGS: 77 12:06:27 -346.246656 0.000001 BFGS: 78 12:06:27 -346.246656 0.000001 BFGS: 79 12:06:27 -346.246656 0.000001 BFGS: 80 12:06:27 -346.246656 0.000001 BFGS: 81 12:06:27 -346.246656 0.000001 BFGS: 82 12:06:27 -346.246656 0.000001 BFGS: 83 12:06:27 -346.246656 0.000001 BFGS: 84 12:06:27 -346.246656 0.000001 BFGS: 85 12:06:27 -346.246656 0.000001 BFGS: 86 12:06:27 -346.246656 0.000001 BFGS: 87 12:06:27 -346.246656 0.000001 BFGS: 88 12:06:27 -346.246656 0.000001 BFGS: 89 12:06:27 -346.246656 0.000001 BFGS: 90 12:06:27 -346.246656 0.000001 BFGS: 91 12:06:27 -346.246656 0.000001 BFGS: 92 12:06:27 -346.246656 0.000001 BFGS: 93 12:06:27 -346.246656 0.000001 BFGS: 94 12:06:27 -346.246656 0.000001 BFGS: 95 12:06:27 -346.246656 0.000001 BFGS: 96 12:06:27 -346.246656 0.000001 BFGS: 97 12:06:27 -346.246656 0.000001 BFGS: 98 12:06:27 -346.246656 0.000001 BFGS: 99 12:06:27 -346.246656 0.000001 BFGS: 100 12:06:27 -346.246656 0.000001 BFGS: 101 12:06:28 -346.246656 0.000001 BFGS: 102 12:06:28 -346.246656 0.000001 BFGS: 103 12:06:28 -346.246656 0.000001 BFGS: 104 12:06:28 -346.246656 0.000001 BFGS: 105 12:06:28 -346.246656 0.000001 BFGS: 106 12:06:28 -346.246656 0.000001 BFGS: 107 12:06:28 -346.246656 0.000001 BFGS: 108 12:06:28 -346.246656 0.000001 BFGS: 109 12:06:28 -346.246656 0.000001 BFGS: 110 12:06:28 -346.246656 0.000001 BFGS: 111 12:06:28 -346.246656 0.000001 BFGS: 112 12:06:28 -346.246656 0.000001 BFGS: 113 12:06:28 -346.246656 0.000001 BFGS: 114 12:06:28 -346.246656 0.000001 BFGS: 115 12:06:28 -346.246656 0.000001 BFGS: 116 12:06:28 -346.246656 0.000001 BFGS: 117 12:06:28 -346.246656 0.000001 BFGS: 118 12:06:28 -346.246656 0.000001 BFGS: 119 12:06:28 -346.246656 0.000001 BFGS: 120 12:06:28 -346.246656 0.000001 BFGS: 121 12:06:28 -346.246656 0.000001 BFGS: 122 12:06:28 -346.246656 0.000001 BFGS: 123 12:06:28 -346.246656 0.000001 BFGS: 124 12:06:28 -346.246656 0.000001 BFGS: 125 12:06:28 -346.246656 0.000001 BFGS: 126 12:06:28 -346.246656 0.000001 BFGS: 127 12:06:28 -346.246656 0.000001 BFGS: 128 12:06:28 -346.246656 0.000001 BFGS: 129 12:06:28 -346.246656 0.000001 BFGS: 130 12:06:28 -346.246656 0.000001 BFGS: 131 12:06:28 -346.246656 0.000001 BFGS: 132 12:06:28 -346.246656 0.000001 BFGS: 133 12:06:28 -346.246656 0.000001 BFGS: 134 12:06:28 -346.246656 0.000001 BFGS: 135 12:06:28 -346.246656 0.000001 BFGS: 136 12:06:28 -346.246656 0.000001 BFGS: 137 12:06:28 -346.246656 0.000001 BFGS: 138 12:06:28 -346.246656 0.000001 BFGS: 139 12:06:28 -346.246656 0.000001 BFGS: 140 12:06:28 -346.246656 0.000001 BFGS: 141 12:06:28 -346.246656 0.000001 BFGS: 142 12:06:28 -346.246656 0.000001 BFGS: 143 12:06:28 -346.246656 0.000001 BFGS: 144 12:06:28 -346.246656 0.000001 BFGS: 145 12:06:28 -346.246656 0.000001 BFGS: 146 12:06:28 -346.246656 0.000001 BFGS: 147 12:06:28 -346.246656 0.000001 BFGS: 148 12:06:28 -346.246656 0.000001 BFGS: 149 12:06:28 -346.246656 0.000001 BFGS: 150 12:06:28 -346.246656 0.000001 BFGS: 151 12:06:28 -346.246656 0.000001 BFGS: 152 12:06:28 -346.246656 0.000001 BFGS: 153 12:06:28 -346.246656 0.000001 BFGS: 154 12:06:28 -346.246656 0.000001 BFGS: 155 12:06:28 -346.246656 0.000001 BFGS: 156 12:06:28 -346.246656 0.000001 BFGS: 157 12:06:28 -346.246656 0.000001 BFGS: 158 12:06:28 -346.246656 0.000001 BFGS: 159 12:06:28 -346.246656 0.000001 BFGS: 160 12:06:28 -346.246656 0.000001 BFGS: 161 12:06:28 -346.246656 0.000001 BFGS: 162 12:06:28 -346.246656 0.000001 BFGS: 163 12:06:28 -346.246656 0.000001 BFGS: 164 12:06:28 -346.246656 0.000001 BFGS: 165 12:06:28 -346.246656 0.000001 BFGS: 166 12:06:28 -346.246656 0.000001 BFGS: 167 12:06:28 -346.246656 0.000001 BFGS: 168 12:06:28 -346.246656 0.000001 BFGS: 169 12:06:28 -346.246656 0.000001 BFGS: 170 12:06:29 -346.246656 0.000001 BFGS: 171 12:06:29 -346.246656 0.000001 BFGS: 172 12:06:29 -346.246656 0.000001 BFGS: 173 12:06:29 -346.246656 0.000001 BFGS: 174 12:06:29 -346.246656 0.000001 BFGS: 175 12:06:29 -346.246656 0.000001 BFGS: 176 12:06:29 -346.246656 0.000001 BFGS: 177 12:06:29 -346.246656 0.000001 BFGS: 178 12:06:29 -346.246656 0.000001 BFGS: 179 12:06:29 -346.246656 0.000001 BFGS: 180 12:06:29 -346.246656 0.000001 BFGS: 181 12:06:29 -346.246656 0.000001 BFGS: 182 12:06:29 -346.246656 0.000001 BFGS: 183 12:06:29 -346.246656 0.000001 BFGS: 184 12:06:29 -346.246656 0.000001 BFGS: 185 12:06:29 -346.246656 0.000001 BFGS: 186 12:06:29 -346.246656 0.000001 BFGS: 187 12:06:29 -346.246656 0.000001 BFGS: 188 12:06:29 -346.246656 0.000001 BFGS: 189 12:06:29 -346.246656 0.000001 BFGS: 190 12:06:29 -346.246656 0.000001 BFGS: 191 12:06:29 -346.246656 0.000001 BFGS: 192 12:06:29 -346.246656 0.000001 BFGS: 193 12:06:29 -346.246656 0.000001 BFGS: 194 12:06:29 -346.246656 0.000001 BFGS: 195 12:06:29 -346.246656 0.000001 BFGS: 196 12:06:29 -346.246656 0.000001 BFGS: 197 12:06:29 -346.246656 0.000001 BFGS: 198 12:06:29 -346.246656 0.000001 BFGS: 199 12:06:29 -346.246656 0.000001 BFGS: 200 12:06:29 -346.246656 0.000001 BFGS: 201 12:06:29 -346.246656 0.000001 BFGS: 202 12:06:29 -346.246656 0.000001 BFGS: 203 12:06:29 -346.246656 0.000001 BFGS: 204 12:06:29 -346.246656 0.000001 BFGS: 205 12:06:29 -346.246656 0.000001 BFGS: 206 12:06:29 -346.246656 0.000001 BFGS: 207 12:06:29 -346.246656 0.000001 BFGS: 208 12:06:29 -346.246656 0.000001 BFGS: 209 12:06:29 -346.246656 0.000001 BFGS: 210 12:06:29 -346.246656 0.000001 BFGS: 211 12:06:30 -346.246656 0.000001 BFGS: 212 12:06:30 -346.246656 0.000001 BFGS: 213 12:06:30 -346.246656 0.000001 BFGS: 214 12:06:30 -346.246656 0.000001 BFGS: 215 12:06:30 -346.246656 0.000001 BFGS: 216 12:06:30 -346.246656 0.000001 BFGS: 217 12:06:30 -346.246656 0.000001 BFGS: 218 12:06:30 -346.246656 0.000001 BFGS: 219 12:06:30 -346.246656 0.000001 BFGS: 220 12:06:30 -346.246656 0.000001 BFGS: 221 12:06:30 -346.246656 0.000001 BFGS: 222 12:06:30 -346.246656 0.000001 BFGS: 223 12:06:30 -346.246656 0.000001 BFGS: 224 12:06:30 -346.246656 0.000001 BFGS: 225 12:06:30 -346.246656 0.000001 BFGS: 226 12:06:30 -346.246656 0.000001 BFGS: 227 12:06:30 -346.246656 0.000001 BFGS: 228 12:06:30 -346.246656 0.000001 BFGS: 229 12:06:30 -346.246656 0.000001 BFGS: 230 12:06:30 -346.246656 0.000001 BFGS: 231 12:06:30 -346.246656 0.000001 BFGS: 232 12:06:30 -346.246656 0.000001 BFGS: 233 12:06:30 -346.246656 0.000001 BFGS: 234 12:06:30 -346.246656 0.000001 BFGS: 235 12:06:30 -346.246656 0.000001 BFGS: 236 12:06:30 -346.246656 0.000001 BFGS: 237 12:06:30 -346.246656 0.000001 BFGS: 238 12:06:30 -346.246656 0.000001 BFGS: 239 12:06:30 -346.246656 0.000001 BFGS: 240 12:06:30 -346.246656 0.000001 BFGS: 241 12:06:30 -346.246656 0.000001 BFGS: 242 12:06:30 -346.246656 0.000001 BFGS: 243 12:06:30 -346.246656 0.000001 BFGS: 244 12:06:30 -346.246656 0.000001 BFGS: 245 12:06:30 -346.246656 0.000001 BFGS: 246 12:06:30 -346.246656 0.000001 BFGS: 247 12:06:30 -346.246656 0.000001 BFGS: 248 12:06:30 -346.246656 0.000001 BFGS: 249 12:06:30 -346.246656 0.000001 BFGS: 250 12:06:30 -346.246656 0.000001 BFGS: 251 12:06:30 -346.246656 0.000001 BFGS: 252 12:06:30 -346.246656 0.000001 BFGS: 253 12:06:30 -346.246656 0.000001 BFGS: 254 12:06:30 -346.246656 0.000001 BFGS: 255 12:06:30 -346.246656 0.000001 BFGS: 256 12:06:30 -346.246656 0.000001 BFGS: 257 12:06:30 -346.246656 0.000001 BFGS: 258 12:06:30 -346.246656 0.000001 BFGS: 259 12:06:30 -346.246656 0.000001 BFGS: 260 12:06:30 -346.246656 0.000001 BFGS: 261 12:06:30 -346.246656 0.000001 BFGS: 262 12:06:30 -346.246656 0.000001 BFGS: 263 12:06:30 -346.246656 0.000001 BFGS: 264 12:06:30 -346.246656 0.000001 BFGS: 265 12:06:30 -346.246656 0.000001 BFGS: 266 12:06:30 -346.246656 0.000001 BFGS: 267 12:06:30 -346.246656 0.000001 BFGS: 268 12:06:30 -346.246656 0.000001 BFGS: 269 12:06:30 -346.246656 0.000001 BFGS: 270 12:06:30 -346.246656 0.000001 BFGS: 271 12:06:30 -346.246656 0.000001 BFGS: 272 12:06:30 -346.246656 0.000001 BFGS: 273 12:06:30 -346.246656 0.000001 BFGS: 274 12:06:30 -346.246656 0.000001 BFGS: 275 12:06:30 -346.246656 0.000001 BFGS: 276 12:06:30 -346.246656 0.000001 BFGS: 277 12:06:30 -346.246656 0.000001 BFGS: 278 12:06:30 -346.246656 0.000001 BFGS: 279 12:06:30 -346.246656 0.000001 BFGS: 280 12:06:30 -346.246656 0.000001 BFGS: 281 12:06:30 -346.246656 0.000001 BFGS: 282 12:06:30 -346.246656 0.000001 BFGS: 283 12:06:30 -346.246656 0.000001 BFGS: 284 12:06:30 -346.246656 0.000001 BFGS: 285 12:06:31 -346.246656 0.000001 BFGS: 286 12:06:31 -346.246656 0.000001 BFGS: 287 12:06:31 -346.246656 0.000001 BFGS: 288 12:06:31 -346.246656 0.000001 BFGS: 289 12:06:31 -346.246656 0.000001 BFGS: 290 12:06:31 -346.246656 0.000001 BFGS: 291 12:06:31 -346.246656 0.000001 BFGS: 292 12:06:31 -346.246656 0.000001 BFGS: 293 12:06:31 -346.246656 0.000001 BFGS: 294 12:06:31 -346.246656 0.000001 BFGS: 295 12:06:31 -346.246656 0.000001 BFGS: 296 12:06:31 -346.246656 0.000001 BFGS: 297 12:06:31 -346.246656 0.000001 BFGS: 298 12:06:31 -346.246656 0.000001 BFGS: 299 12:06:31 -346.246656 0.000001 BFGS: 300 12:06:31 -346.246656 0.000001 BFGS: 301 12:06:31 -346.246656 0.000001 BFGS: 302 12:06:31 -346.246656 0.000001 BFGS: 303 12:06:31 -346.246656 0.000001 BFGS: 304 12:06:31 -346.246656 0.000001 BFGS: 305 12:06:31 -346.246656 0.000001 BFGS: 306 12:06:31 -346.246656 0.000001 BFGS: 307 12:06:31 -346.246656 0.000001 BFGS: 308 12:06:31 -346.246656 0.000001 BFGS: 309 12:06:31 -346.246656 0.000001 BFGS: 310 12:06:31 -346.246656 0.000001 BFGS: 311 12:06:31 -346.246656 0.000001 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0.000000 BFGS: 1547 12:06:54 -346.246656 0.000000 BFGS: 1548 12:06:54 -346.246656 0.000000 BFGS: 1549 12:06:54 -346.246656 0.000000 BFGS: 1550 12:06:54 -346.246656 0.000000 BFGS: 1551 12:06:54 -346.246656 0.000000 BFGS: 1552 12:06:54 -346.246656 0.000000 BFGS: 1553 12:06:54 -346.246656 0.000000 BFGS: 1554 12:06:54 -346.246656 0.000000 BFGS: 1555 12:06:54 -346.246656 0.000000 BFGS: 1556 12:06:54 -346.246656 0.000000 BFGS: 1557 12:06:54 -346.246656 0.000000 BFGS: 1558 12:06:54 -346.246656 0.000000 BFGS: 1559 12:06:54 -346.246656 0.000000 BFGS: 1560 12:06:54 -346.246656 0.000000 BFGS: 1561 12:06:54 -346.246656 0.000000 BFGS: 1562 12:06:54 -346.246656 0.000000 BFGS: 1563 12:06:54 -346.246656 0.000000 BFGS: 1564 12:06:54 -346.246656 0.000000 BFGS: 1565 12:06:55 -346.246656 0.000000 BFGS: 1566 12:06:55 -346.246656 0.000000 BFGS: 1567 12:06:55 -346.246656 0.000000 BFGS: 1568 12:06:55 -346.246656 0.000000 BFGS: 1569 12:06:55 -346.246656 0.000000 BFGS: 1570 12:06:55 -346.246656 0.000000 BFGS: 1571 12:06:55 -346.246656 0.000000 BFGS: 1572 12:06:55 -346.246656 0.000000 BFGS: 1573 12:06:55 -346.246656 0.000000 BFGS: 1574 12:06:55 -346.246656 0.000000 BFGS: 1575 12:06:55 -346.246656 0.000000 BFGS: 1576 12:06:55 -346.246656 0.000000 BFGS: 1577 12:06:55 -346.246656 0.000000 BFGS: 1578 12:06:55 -346.246656 0.000000 BFGS: 1579 12:06:55 -346.246656 0.000000 BFGS: 1580 12:06:55 -346.246656 0.000000 BFGS: 1581 12:06:55 -346.246656 0.000000 BFGS: 1582 12:06:55 -346.246656 0.000000 BFGS: 1583 12:06:55 -346.246656 0.000000 BFGS: 1584 12:06:55 -346.246656 0.000000 BFGS: 1585 12:06:55 -346.246656 0.000000 BFGS: 1586 12:06:55 -346.246656 0.000000 BFGS: 1587 12:06:55 -346.246656 0.000000 BFGS: 1588 12:06:55 -346.246656 0.000000 BFGS: 1589 12:06:55 -346.246656 0.000000 BFGS: 1590 12:06:55 -346.246656 0.000000 BFGS: 1591 12:06:55 -346.246656 0.000000 BFGS: 1592 12:06:55 -346.246656 0.000000 BFGS: 1593 12:06:55 -346.246656 0.000000 BFGS: 1594 12:06:55 -346.246656 0.000000 BFGS: 1595 12:06:55 -346.246656 0.000000 BFGS: 1596 12:06:55 -346.246656 0.000000 BFGS: 1597 12:06:55 -346.246656 0.000000 BFGS: 1598 12:06:56 -346.246656 0.000000 BFGS: 1599 12:06:56 -346.246656 0.000000 BFGS: 1600 12:06:56 -346.246656 0.000000 BFGS: 1601 12:06:56 -346.246656 0.000000 BFGS: 1602 12:06:56 -346.246656 0.000000 BFGS: 1603 12:06:56 -346.246656 0.000000 BFGS: 1604 12:06:56 -346.246656 0.000000 BFGS: 1605 12:06:56 -346.246656 0.000000 BFGS: 1606 12:06:56 -346.246656 0.000000 BFGS: 1607 12:06:56 -346.246656 0.000000 BFGS: 1608 12:06:56 -346.246656 0.000000 BFGS: 1609 12:06:56 -346.246656 0.000000 BFGS: 1610 12:06:56 -346.246656 0.000000 BFGS: 1611 12:06:56 -346.246656 0.000000 Minimization converged after 1611 steps. Maximum force component: 1.0034206798792411e-08 eV/Angstrom Maximum stress component: 1.3765382678008941e-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 = [[0.00000000e+00 0.00000000e+00 2.77779631e-02] [0.00000000e+00 0.00000000e+00 1.01852037e-01] [0.00000000e+00 0.00000000e+00 2.50000186e-01] [0.00000000e+00 0.00000000e+00 9.53703889e-01] [0.00000000e+00 0.00000000e+00 3.61111297e-01] [0.00000000e+00 0.00000000e+00 8.05555741e-01] [0.00000000e+00 0.00000000e+00 4.72222408e-01] [0.00000000e+00 0.00000000e+00 6.94444630e-01] [0.00000000e+00 2.21594686e-30 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] [0.00000000e+00 0.00000000e+00 2.22222408e-01] [0.00000000e+00 0.00000000e+00 3.33333520e-01] [0.00000000e+00 0.00000000e+00 7.40742596e-02] [0.00000000e+00 0.00000000e+00 4.44444631e-01] [0.00000000e+00 0.00000000e+00 1.85257933e-07] [0.00000000e+00 0.00000000e+00 5.55555741e-01] [0.00000000e+00 0.00000000e+00 6.66666852e-01] [0.00000000e+00 0.00000000e+00 7.77777963e-01] [0.00000000e+00 0.00000000e+00 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([[3.0829872179533497, -2.067628775203644e-18, -1.2741732567459552e-17], [-1.5414936089766749, 2.6699452502900676, -2.9606649426417937e-17], [-2.8124328307454013e-16, -9.168897261122385e-16, 67.96571010601265]]) forces = [[-1.92665167e-26 -6.28113534e-26 4.65597783e-09] [-5.60957005e-27 -1.82879288e-26 1.35561784e-09] [ 1.28174977e-26 4.17867114e-26 -3.09749737e-09] [-3.33640250e-26 -1.08771066e-25 8.06280465e-09] [ 3.38149362e-26 1.10241095e-25 -8.17177259e-09] [-3.75044720e-26 -1.22269462e-25 9.06339181e-09] [ 2.70329242e-26 8.81308530e-26 -6.53282051e-09] [-9.89491198e-27 -3.22587016e-26 2.39122055e-09] [ 1.20566045e-26 3.93061005e-26 -2.91361868e-09] [-4.14791153e-27 -1.35227317e-26 1.00239106e-09] [ 2.39986076e-26 7.82385859e-26 -5.79954262e-09] [-2.44095840e-26 -7.97713590e-26 5.90983085e-09] [ 3.16660852e-26 1.03235561e-25 -7.65247776e-09] [-4.15233425e-26 -1.35366218e-25 1.00342068e-08] [ 1.00569468e-26 3.29693213e-26 -2.44056553e-09] [-2.12450875e-26 -6.92617517e-26 5.13412246e-09] [ 3.25700599e-26 1.06145635e-25 -7.86819099e-09] [ 2.39529034e-26 7.80895844e-26 -5.78849768e-09] [-1.71906516e-26 -5.60437629e-26 4.15432089e-09] [-7.62737278e-27 -2.48662285e-26 1.84324334e-09] [ 3.92207786e-29 1.12007259e-28 -8.30269187e-12] [ 2.83617097e-26 9.24628667e-26 -6.85393697e-09] [ 3.64683856e-26 1.18688177e-25 -8.80125484e-09] [ 1.89763942e-26 6.18655163e-26 -4.58586635e-09] [ 4.24855940e-28 1.39565741e-27 -1.03455022e-10] [-2.12171705e-26 -6.89989453e-26 5.11797227e-09] [-2.68762223e-26 -8.76199846e-26 6.49495169e-09] [ 1.92960771e-26 6.29077242e-26 -4.66312144e-09] [ 2.82655786e-26 9.21494669e-26 -6.83070578e-09] [-9.36881701e-27 -3.05435635e-26 2.26408359e-09] [ 2.62674736e-26 8.56353845e-26 -6.34784048e-09] [-3.13221729e-26 -1.02114363e-25 7.56936736e-09] [ 1.37390657e-26 4.47911432e-26 -3.32020500e-09] [-1.19139809e-26 -3.88411290e-26 2.87915203e-09] [-2.82880787e-26 -9.22228203e-26 6.83614321e-09] [-4.14808335e-26 -1.35232919e-25 1.00243258e-08] [-1.65190333e-26 -5.38541995e-26 3.99201650e-09] [-1.91488594e-26 -6.24277752e-26 4.62754457e-09] [ 2.18122925e-26 7.11109139e-26 -5.27119415e-09] [ 3.12669079e-26 1.01913048e-25 -7.55444463e-09] [-3.70546365e-26 -1.20813512e-25 8.95546748e-09] [ 2.35757260e-26 7.68599369e-26 -5.69734837e-09] [-2.69142047e-27 -8.77438121e-27 6.50413057e-10] [ 1.88376646e-27 6.14132396e-27 -4.55234073e-10] [ 9.43186323e-27 3.09314674e-26 -2.28950681e-09] [ 5.89392783e-28 1.92149722e-27 -1.42433620e-10] [ 1.85966140e-26 6.06168115e-26 -4.49330440e-09] [-2.52374163e-26 -8.22772635e-26 6.09891515e-09] [-6.73250396e-27 -2.19488396e-26 1.62698788e-09] [-3.12111275e-26 -1.01752340e-25 7.54253193e-09] [ 3.59627011e-26 1.17243089e-25 -8.69080496e-09] [-2.92180983e-26 -9.54371701e-26 7.07108061e-09] [ 6.30497875e-27 2.05365512e-26 -1.52230006e-09] [ 3.09192903e-26 1.00618548e-25 -7.46181872e-09]] stress = [-7.75748272e-13 -7.75748272e-13 -1.37653827e-11 -1.08111870e-26 1.83260221e-26 -6.96385711e-29] energy per atom = -6.411975118437835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0