element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A3B5C_hR27_160_3b_6a3b_3a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.1780723', '3.5462661', '0.072847672', '0.28577901', '0.85207124', '0.38620145', '0.50035722', '0.61576313', '0.0072738479', '0.22146276', '0.78632559', '0.50205838', '0.0015456912', '0.29519493', '0.74625416', '0.70780726', '0.25685391', '0.86001593', '0.23554642', '0.32657063', '0.94999492', '0.63936691', '0.01169487'] Parameter values for parameter set 1: ['7.0905019', '3.635802', '0.16932263', '0.59781366', '0.84951157', '0.074387527', '0.72518771', '0.37923781', '0.010950328', '0.44448765', '0.2322586', '0.50499154', '0.98112355', '0.94201755', '0.46735296', '0.73778055', '0.21317071', '0.13048647', '0.50589536', '0.59266824', '0.21520442', '0.86417943', '0.24634796'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.5001709 0.4998291 0.00188748] [0.18298026 0.81701974 0.11221467] [0.48365112 0.51634888 0.22415614] [0. 0. 0.07284767] [0. 0. 0.28577901] [0. 0. 0.85207124] [0. 0. 0.38620145] [0. 0. 0.50035722] [0. 0. 0.61576313] [0.54148984 0.45851016 0.31852609] [0.12552524 0.87447476 0.20104539] [0.54255735 0.45744265 0.09680956] [0. 0. 0.00727385] [0. 0. 0.22146276] [0. 0. 0.78632559]] spacegroup = 160 cell = [[7.1781, 0, 0], [-3.58905, 6.2164169509051, 0], [0, 0, 25.4554]] ========================================= Step Time Energy fmax BFGS: 0 10:12:56 -534.874479 1.383096 BFGS: 1 10:12:56 -535.865041 1.077556 BFGS: 2 10:12:56 -536.598163 0.519529 BFGS: 3 10:12:57 -536.735031 0.397447 BFGS: 4 10:12:57 -536.884248 0.274665 BFGS: 5 10:12:57 -536.897851 0.251274 BFGS: 6 10:12:57 -536.947031 0.252516 BFGS: 7 10:12:57 -536.988063 0.254544 BFGS: 8 10:12:57 -537.029314 0.335874 BFGS: 9 10:12:57 -537.051123 0.307287 BFGS: 10 10:12:58 -537.084633 0.213054 BFGS: 11 10:12:58 -537.100163 0.210331 BFGS: 12 10:12:58 -537.121536 0.213222 BFGS: 13 10:12:59 -537.132214 0.216414 BFGS: 14 10:12:59 -537.147308 0.216912 BFGS: 15 10:12:59 -537.166314 0.210252 BFGS: 16 10:12:59 -537.185625 0.197904 BFGS: 17 10:12:59 -537.334318 0.193368 BFGS: 18 10:12:59 -537.350081 0.177418 BFGS: 19 10:12:59 -537.367129 0.195500 BFGS: 20 10:13:00 -537.386050 0.198911 BFGS: 21 10:13:00 -537.406413 0.189240 BFGS: 22 10:13:00 -537.427462 0.170939 BFGS: 23 10:13:01 -537.448285 0.173135 BFGS: 24 10:13:01 -537.468050 0.165690 BFGS: 25 10:13:02 -537.486070 0.154354 BFGS: 26 10:13:02 -537.502555 0.161824 BFGS: 27 10:13:03 -537.515106 0.158658 BFGS: 28 10:13:03 -537.525313 0.133793 BFGS: 29 10:13:04 -537.532001 0.088851 BFGS: 30 10:13:04 -537.536536 0.056679 BFGS: 31 10:13:04 -537.539934 0.050047 BFGS: 32 10:13:04 -537.541600 0.047908 BFGS: 33 10:13:05 -537.543467 0.044481 BFGS: 34 10:13:05 -537.546200 0.049805 BFGS: 35 10:13:05 -537.549965 0.071266 BFGS: 36 10:13:06 -537.553925 0.071109 BFGS: 37 10:13:07 -537.556897 0.053768 BFGS: 38 10:13:07 -537.558131 0.035075 BFGS: 39 10:13:08 -537.558272 0.030596 BFGS: 40 10:13:08 -537.558225 0.028354 BFGS: 41 10:13:09 -537.558302 0.027767 BFGS: 42 10:13:09 -537.558622 0.028724 BFGS: 43 10:13:09 -537.559190 0.030783 BFGS: 44 10:13:10 -537.559842 0.032579 BFGS: 45 10:13:10 -537.560384 0.032884 BFGS: 46 10:13:10 -537.560701 0.031340 BFGS: 47 10:13:11 -537.560760 0.028724 BFGS: 48 10:13:11 -537.560690 0.026484 BFGS: 49 10:13:12 -537.560629 0.025167 BFGS: 50 10:13:12 -537.560641 0.024662 BFGS: 51 10:13:12 -537.560763 0.024910 BFGS: 52 10:13:13 -537.561024 0.025739 BFGS: 53 10:13:13 -537.561484 0.026862 BFGS: 54 10:13:14 -537.562258 0.027616 BFGS: 55 10:13:14 -537.563375 0.031930 BFGS: 56 10:13:14 -537.564244 0.030776 BFGS: 57 10:13:15 -537.564960 0.025873 BFGS: 58 10:13:15 -537.565472 0.021753 BFGS: 59 10:13:16 -537.565672 0.020495 BFGS: 60 10:13:16 -537.565312 0.022470 BFGS: 61 10:13:17 -537.565585 0.016462 BFGS: 62 10:13:17 -537.565836 0.021304 BFGS: 63 10:13:18 -537.565909 0.013906 BFGS: 64 10:13:18 -537.565694 0.018246 BFGS: 65 10:13:18 -537.565879 0.010766 BFGS: 66 10:13:19 -537.566063 0.017153 BFGS: 67 10:13:19 -537.565983 0.007043 BFGS: 68 10:13:20 -537.566025 0.005535 BFGS: 69 10:13:20 -537.566094 0.018291 BFGS: 70 10:13:21 -537.566056 0.004354 BFGS: 71 10:13:22 -537.566072 0.003624 BFGS: 72 10:13:22 -537.566085 0.018618 BFGS: 73 10:13:22 -537.566078 0.015516 BFGS: 74 10:13:23 -537.565675 0.017299 BFGS: 75 10:13:23 -537.565915 0.009783 BFGS: 76 10:13:24 -537.566081 0.018640 BFGS: 77 10:13:24 -537.565999 0.006432 BFGS: 78 10:13:24 -537.566036 0.004819 BFGS: 79 10:13:25 -537.566078 0.018662 BFGS: 80 10:13:25 -537.566057 0.003843 BFGS: 81 10:13:26 -537.566070 0.003205 BFGS: 82 10:13:26 -537.566078 0.018761 BFGS: 83 10:13:26 -537.566074 0.015799 BFGS: 84 10:13:27 -537.565653 0.017645 BFGS: 85 10:13:27 -537.565904 0.009867 BFGS: 86 10:13:28 -537.566077 0.018812 BFGS: 87 10:13:28 -537.565992 0.006465 BFGS: 88 10:13:29 -537.566031 0.004816 BFGS: 89 10:13:29 -537.566078 0.018825 BFGS: 90 10:13:30 -537.566054 0.003820 BFGS: 91 10:13:30 -537.566069 0.003168 BFGS: 92 10:13:30 -537.566079 0.018830 BFGS: 93 10:13:31 -537.566073 0.015836 BFGS: 94 10:13:31 -537.565636 0.017573 BFGS: 95 10:13:32 -537.565897 0.009838 BFGS: 96 10:13:32 -537.566079 0.018836 BFGS: 97 10:13:33 -537.565989 0.006451 BFGS: 98 10:13:33 -537.566031 0.004806 BFGS: 99 10:13:34 -537.566080 0.018816 BFGS: 100 10:13:34 -537.566055 0.003813 BFGS: 101 10:13:34 -537.566070 0.003163 BFGS: 102 10:13:35 -537.566080 0.018791 BFGS: 103 10:13:35 -537.566074 0.015838 BFGS: 104 10:13:36 -537.565632 0.017423 BFGS: 105 10:13:36 -537.565896 0.009784 BFGS: 106 10:13:36 -537.566080 0.018785 BFGS: 107 10:13:36 -537.565989 0.006437 BFGS: 108 10:13:37 -537.566031 0.004809 BFGS: 109 10:13:37 -537.566080 0.018772 BFGS: 110 10:13:37 -537.566055 0.003823 BFGS: 111 10:13:38 -537.566070 0.003175 BFGS: 112 10:13:38 -537.566080 0.018764 BFGS: 113 10:13:38 -537.566074 0.015827 BFGS: 114 10:13:39 -537.565631 0.017375 BFGS: 115 10:13:39 -537.565896 0.009771 BFGS: 116 10:13:40 -537.566080 0.018759 BFGS: 117 10:13:40 -537.565989 0.006437 BFGS: 118 10:13:40 -537.566031 0.004815 BFGS: 119 10:13:41 -537.566081 0.018754 BFGS: 120 10:13:41 -537.566055 0.003829 BFGS: 121 10:13:42 -537.566070 0.003182 BFGS: 122 10:13:42 -537.566080 0.018757 BFGS: 123 10:13:42 -537.566074 0.015821 BFGS: 124 10:13:43 -537.565631 0.017374 BFGS: 125 10:13:43 -537.565896 0.009773 BFGS: 126 10:13:43 -537.566080 0.018754 BFGS: 127 10:13:44 -537.565989 0.006440 BFGS: 128 10:13:44 -537.566031 0.004818 BFGS: 129 10:13:44 -537.566081 0.018751 BFGS: 130 10:13:44 -537.566055 0.003832 BFGS: 131 10:13:44 -537.566070 0.003184 BFGS: 132 10:13:45 -537.566080 0.018757 BFGS: 133 10:13:45 -537.566074 0.015820 BFGS: 134 10:13:46 -537.565631 0.017380 BFGS: 135 10:13:46 -537.565896 0.009776 BFGS: 136 10:13:46 -537.566080 0.018754 BFGS: 137 10:13:46 -537.565989 0.006441 BFGS: 138 10:13:47 -537.566031 0.004818 BFGS: 139 10:13:47 -537.566081 0.018753 BFGS: 140 10:13:48 -537.566055 0.003832 BFGS: 141 10:13:48 -537.566070 0.003184 BFGS: 142 10:13:49 -537.566080 0.018757 BFGS: 143 10:13:49 -537.566074 0.015820 BFGS: 144 10:13:49 -537.565631 0.017383 BFGS: 145 10:13:50 -537.565896 0.009777 BFGS: 146 10:13:50 -537.566080 0.018755 BFGS: 147 10:13:51 -537.565989 0.006442 BFGS: 148 10:13:51 -537.566031 0.004818 BFGS: 149 10:13:52 -537.566081 0.018753 BFGS: 150 10:13:52 -537.566055 0.003832 BFGS: 151 10:13:53 -537.566070 0.003183 BFGS: 152 10:13:53 -537.566080 0.018758 BFGS: 153 10:13:54 -537.566074 0.015820 BFGS: 154 10:13:54 -537.565631 0.017384 BFGS: 155 10:13:55 -537.565896 0.009778 BFGS: 156 10:13:55 -537.566080 0.018756 BFGS: 157 10:13:56 -537.565989 0.006442 BFGS: 158 10:13:56 -537.566031 0.004818 BFGS: 159 10:13:57 -537.566081 0.018754 BFGS: 160 10:13:57 -537.566055 0.003832 BFGS: 161 10:13:58 -537.566070 0.003183 BFGS: 162 10:13:58 -537.566080 0.018758 BFGS: 163 10:13:59 -537.566074 0.015820 BFGS: 164 10:13:59 -537.565631 0.017385 BFGS: 165 10:14:00 -537.565896 0.009778 BFGS: 166 10:14:01 -537.566080 0.018756 BFGS: 167 10:14:01 -537.565989 0.006442 BFGS: 168 10:14:01 -537.566031 0.004818 BFGS: 169 10:14:02 -537.566081 0.018754 BFGS: 170 10:14:02 -537.566055 0.003832 BFGS: 171 10:14:03 -537.566070 0.003183 BFGS: 172 10:14:04 -537.566080 0.018758 BFGS: 173 10:14:04 -537.566074 0.015820 BFGS: 174 10:14:05 -537.565631 0.017385 BFGS: 175 10:14:05 -537.565896 0.009778 BFGS: 176 10:14:06 -537.566080 0.018755 BFGS: 177 10:14:06 -537.565989 0.006442 BFGS: 178 10:14:06 -537.566031 0.004818 BFGS: 179 10:14:07 -537.566081 0.018754 BFGS: 180 10:14:07 -537.566055 0.003832 BFGS: 181 10:14:08 -537.566070 0.003183 BFGS: 182 10:14:09 -537.566080 0.018758 BFGS: 183 10:14:09 -537.566074 0.015820 BFGS: 184 10:14:10 -537.565631 0.017385 BFGS: 185 10:14:10 -537.565896 0.009778 BFGS: 186 10:14:11 -537.566080 0.018755 BFGS: 187 10:14:11 -537.565989 0.006442 BFGS: 188 10:14:12 -537.566031 0.004818 BFGS: 189 10:14:13 -537.566081 0.018754 BFGS: 190 10:14:13 -537.566055 0.003832 BFGS: 191 10:14:14 -537.566070 0.003183 BFGS: 192 10:14:14 -537.566080 0.018758 BFGS: 193 10:14:15 -537.566074 0.015820 BFGS: 194 10:14:15 -537.565631 0.017385 BFGS: 195 10:14:16 -537.565896 0.009778 BFGS: 196 10:14:16 -537.566080 0.018755 BFGS: 197 10:14:17 -537.565989 0.006442 BFGS: 198 10:14:18 -537.566031 0.004818 BFGS: 199 10:14:19 -537.566081 0.018754 BFGS: 200 10:14:21 -537.566055 0.003832 BFGS: 201 10:14:22 -537.566070 0.003183 BFGS: 202 10:14:22 -537.566080 0.018758 BFGS: 203 10:14:23 -537.566074 0.015820 BFGS: 204 10:14:24 -537.565631 0.017385 BFGS: 205 10:14:25 -537.565896 0.009778 BFGS: 206 10:14:25 -537.566080 0.018755 BFGS: 207 10:14:26 -537.565989 0.006442 BFGS: 208 10:14:26 -537.566031 0.004818 BFGS: 209 10:14:27 -537.566081 0.018754 BFGS: 210 10:14:28 -537.566055 0.003832 BFGS: 211 10:14:28 -537.566070 0.003183 BFGS: 212 10:14:29 -537.566080 0.018758 BFGS: 213 10:14:30 -537.566074 0.015820 BFGS: 214 10:14:31 -537.565631 0.017385 BFGS: 215 10:14:31 -537.565896 0.009778 BFGS: 216 10:14:32 -537.566080 0.018755 BFGS: 217 10:14:32 -537.565989 0.006442 BFGS: 218 10:14:33 -537.566031 0.004818 BFGS: 219 10:14:34 -537.566081 0.018754 BFGS: 220 10:14:35 -537.566055 0.003832 BFGS: 221 10:14:35 -537.566070 0.003183 BFGS: 222 10:14:36 -537.566080 0.018758 BFGS: 223 10:14:37 -537.566074 0.015820 BFGS: 224 10:14:39 -537.565631 0.017385 BFGS: 225 10:14:40 -537.565896 0.009778 BFGS: 226 10:14:41 -537.566080 0.018755 BFGS: 227 10:14:42 -537.565989 0.006442 BFGS: 228 10:14:43 -537.566031 0.004818 BFGS: 229 10:14:45 -537.566081 0.018754 BFGS: 230 10:14:45 -537.566055 0.003832 BFGS: 231 10:14:46 -537.566070 0.003183 BFGS: 232 10:14:46 -537.566080 0.018758 BFGS: 233 10:14:46 -537.566074 0.015820 BFGS: 234 10:14:47 -537.565631 0.017385 BFGS: 235 10:14:48 -537.565896 0.009778 BFGS: 236 10:14:50 -537.566080 0.018755 BFGS: 237 10:14:50 -537.565989 0.006442 BFGS: 238 10:14:51 -537.566031 0.004818 BFGS: 239 10:14:53 -537.566081 0.018754 BFGS: 240 10:14:54 -537.566055 0.003832 BFGS: 241 10:14:55 -537.566070 0.003183 BFGS: 242 10:14:55 -537.566080 0.018758 BFGS: 243 10:14:56 -537.566074 0.015820 BFGS: 244 10:14:56 -537.565631 0.017385 BFGS: 245 10:14:56 -537.565896 0.009777 BFGS: 246 10:14:57 -537.566080 0.018754 BFGS: 247 10:14:58 -537.565989 0.006442 BFGS: 248 10:14:58 -537.566031 0.004818 BFGS: 249 10:14:59 -537.566081 0.018754 BFGS: 250 10:14:59 -537.566055 0.003832 BFGS: 251 10:15:00 -537.566070 0.003183 BFGS: 252 10:15:00 -537.566080 0.018758 BFGS: 253 10:15:01 -537.566074 0.015820 BFGS: 254 10:15:02 -537.565631 0.017385 BFGS: 255 10:15:03 -537.565896 0.009777 BFGS: 256 10:15:03 -537.566080 0.018754 BFGS: 257 10:15:04 -537.565989 0.006442 BFGS: 258 10:15:06 -537.566031 0.004818 BFGS: 259 10:15:06 -537.566081 0.018754 BFGS: 260 10:15:07 -537.566055 0.003832 BFGS: 261 10:15:08 -537.566070 0.003183 BFGS: 262 10:15:08 -537.566080 0.018758 BFGS: 263 10:15:10 -537.566074 0.015820 BFGS: 264 10:15:10 -537.565631 0.017385 BFGS: 265 10:15:11 -537.565896 0.009777 BFGS: 266 10:15:12 -537.566080 0.018754 BFGS: 267 10:15:12 -537.565989 0.006442 BFGS: 268 10:15:13 -537.566031 0.004818 BFGS: 269 10:15:14 -537.566081 0.018754 BFGS: 270 10:15:15 -537.566055 0.003832 BFGS: 271 10:15:15 -537.566070 0.003183 BFGS: 272 10:15:16 -537.566080 0.018758 BFGS: 273 10:15:17 -537.566074 0.015820 BFGS: 274 10:15:17 -537.565631 0.017385 BFGS: 275 10:15:18 -537.565896 0.009777 BFGS: 276 10:15:19 -537.566080 0.018754 BFGS: 277 10:15:19 -537.565989 0.006442 BFGS: 278 10:15:20 -537.566031 0.004818 BFGS: 279 10:15:21 -537.566081 0.018754 BFGS: 280 10:15:21 -537.566055 0.003832 BFGS: 281 10:15:22 -537.566070 0.003183 BFGS: 282 10:15:22 -537.566080 0.018758 BFGS: 283 10:15:23 -537.566074 0.015820 BFGS: 284 10:15:24 -537.565631 0.017385 BFGS: 285 10:15:24 -537.565896 0.009777 BFGS: 286 10:15:25 -537.566080 0.018754 BFGS: 287 10:15:26 -537.565989 0.006442 BFGS: 288 10:15:26 -537.566031 0.004818 BFGS: 289 10:15:27 -537.566081 0.018754 BFGS: 290 10:15:28 -537.566055 0.003832 BFGS: 291 10:15:28 -537.566070 0.003183 BFGS: 292 10:15:29 -537.566080 0.018758 BFGS: 293 10:15:30 -537.566074 0.015821 BFGS: 294 10:15:30 -537.565631 0.017386 BFGS: 295 10:15:31 -537.565896 0.009778 BFGS: 296 10:15:31 -537.566080 0.018754 BFGS: 297 10:15:32 -537.565989 0.006442 BFGS: 298 10:15:32 -537.566031 0.004818 BFGS: 299 10:15:34 -537.566081 0.018754 BFGS: 300 10:15:34 -537.566055 0.003832 BFGS: 301 10:15:35 -537.566070 0.003183 BFGS: 302 10:15:36 -537.566080 0.018758 BFGS: 303 10:15:37 -537.566074 0.015820 BFGS: 304 10:15:37 -537.565631 0.017385 BFGS: 305 10:15:38 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-537.566080 0.018760 BFGS: 9863 11:08:18 -537.566074 0.015821 BFGS: 9864 11:08:18 -537.565631 0.017411 BFGS: 9865 11:08:18 -537.565896 0.009755 BFGS: 9866 11:08:18 -537.566080 0.018684 BFGS: 9867 11:08:18 -537.565989 0.006439 BFGS: 9868 11:08:19 -537.566031 0.004817 BFGS: 9869 11:08:19 -537.566081 0.018757 BFGS: 9870 11:08:19 -537.566055 0.003832 BFGS: 9871 11:08:19 -537.566070 0.003183 BFGS: 9872 11:08:19 -537.566080 0.018760 BFGS: 9873 11:08:19 -537.566074 0.015821 BFGS: 9874 11:08:19 -537.565631 0.017410 BFGS: 9875 11:08:19 -537.565896 0.009755 BFGS: 9876 11:08:20 -537.566080 0.018684 BFGS: 9877 11:08:20 -537.565989 0.006439 BFGS: 9878 11:08:20 -537.566031 0.004817 BFGS: 9879 11:08:20 -537.566081 0.018757 BFGS: 9880 11:08:20 -537.566055 0.003832 BFGS: 9881 11:08:20 -537.566070 0.003183 BFGS: 9882 11:08:20 -537.566080 0.018760 BFGS: 9883 11:08:20 -537.566074 0.015821 BFGS: 9884 11:08:21 -537.565631 0.017411 BFGS: 9885 11:08:21 -537.565896 0.009755 BFGS: 9886 11:08:21 -537.566080 0.018684 BFGS: 9887 11:08:22 -537.565989 0.006439 BFGS: 9888 11:08:22 -537.566031 0.004817 BFGS: 9889 11:08:22 -537.566081 0.018757 BFGS: 9890 11:08:23 -537.566055 0.003832 BFGS: 9891 11:08:23 -537.566070 0.003183 BFGS: 9892 11:08:23 -537.566080 0.018760 BFGS: 9893 11:08:24 -537.566074 0.015821 BFGS: 9894 11:08:24 -537.565631 0.017411 BFGS: 9895 11:08:24 -537.565896 0.009755 BFGS: 9896 11:08:25 -537.566080 0.018684 BFGS: 9897 11:08:25 -537.565989 0.006439 BFGS: 9898 11:08:25 -537.566031 0.004817 BFGS: 9899 11:08:25 -537.566081 0.018757 BFGS: 9900 11:08:26 -537.566055 0.003832 BFGS: 9901 11:08:26 -537.566070 0.003183 BFGS: 9902 11:08:26 -537.566080 0.018760 BFGS: 9903 11:08:27 -537.566074 0.015821 BFGS: 9904 11:08:27 -537.565631 0.017411 BFGS: 9905 11:08:27 -537.565896 0.009755 BFGS: 9906 11:08:27 -537.566080 0.018684 BFGS: 9907 11:08:28 -537.565989 0.006439 BFGS: 9908 11:08:28 -537.566031 0.004817 BFGS: 9909 11:08:28 -537.566081 0.018757 BFGS: 9910 11:08:29 -537.566055 0.003832 BFGS: 9911 11:08:29 -537.566070 0.003183 BFGS: 9912 11:08:29 -537.566080 0.018760 BFGS: 9913 11:08:29 -537.566074 0.015821 BFGS: 9914 11:08:30 -537.565631 0.017411 BFGS: 9915 11:08:30 -537.565896 0.009755 BFGS: 9916 11:08:30 -537.566080 0.018684 BFGS: 9917 11:08:30 -537.565989 0.006439 BFGS: 9918 11:08:31 -537.566031 0.004817 BFGS: 9919 11:08:31 -537.566081 0.018757 BFGS: 9920 11:08:31 -537.566055 0.003832 BFGS: 9921 11:08:32 -537.566070 0.003183 BFGS: 9922 11:08:32 -537.566080 0.018760 BFGS: 9923 11:08:32 -537.566074 0.015821 BFGS: 9924 11:08:33 -537.565631 0.017411 BFGS: 9925 11:08:33 -537.565896 0.009755 BFGS: 9926 11:08:33 -537.566080 0.018684 BFGS: 9927 11:08:34 -537.565989 0.006439 BFGS: 9928 11:08:34 -537.566031 0.004817 BFGS: 9929 11:08:34 -537.566081 0.018757 BFGS: 9930 11:08:34 -537.566055 0.003832 BFGS: 9931 11:08:34 -537.566070 0.003183 BFGS: 9932 11:08:34 -537.566080 0.018760 BFGS: 9933 11:08:34 -537.566074 0.015821 BFGS: 9934 11:08:34 -537.565631 0.017411 BFGS: 9935 11:08:34 -537.565896 0.009755 BFGS: 9936 11:08:34 -537.566080 0.018684 BFGS: 9937 11:08:35 -537.565989 0.006439 BFGS: 9938 11:08:35 -537.566031 0.004817 BFGS: 9939 11:08:35 -537.566081 0.018757 BFGS: 9940 11:08:35 -537.566055 0.003832 BFGS: 9941 11:08:35 -537.566070 0.003183 BFGS: 9942 11:08:35 -537.566080 0.018760 BFGS: 9943 11:08:35 -537.566074 0.015821 BFGS: 9944 11:08:35 -537.565631 0.017411 BFGS: 9945 11:08:36 -537.565896 0.009755 BFGS: 9946 11:08:36 -537.566080 0.018684 BFGS: 9947 11:08:36 -537.565989 0.006439 BFGS: 9948 11:08:36 -537.566031 0.004817 BFGS: 9949 11:08:36 -537.566081 0.018757 BFGS: 9950 11:08:37 -537.566055 0.003832 BFGS: 9951 11:08:37 -537.566070 0.003183 BFGS: 9952 11:08:37 -537.566080 0.018760 BFGS: 9953 11:08:37 -537.566074 0.015821 BFGS: 9954 11:08:38 -537.565631 0.017411 BFGS: 9955 11:08:38 -537.565896 0.009755 BFGS: 9956 11:08:38 -537.566080 0.018684 BFGS: 9957 11:08:39 -537.565989 0.006439 BFGS: 9958 11:08:39 -537.566031 0.004817 BFGS: 9959 11:08:39 -537.566081 0.018757 BFGS: 9960 11:08:40 -537.566055 0.003832 BFGS: 9961 11:08:40 -537.566070 0.003183 BFGS: 9962 11:08:41 -537.566080 0.018760 BFGS: 9963 11:08:41 -537.566074 0.015821 BFGS: 9964 11:08:42 -537.565631 0.017411 BFGS: 9965 11:08:42 -537.565896 0.009755 BFGS: 9966 11:08:43 -537.566080 0.018684 BFGS: 9967 11:08:43 -537.565989 0.006439 BFGS: 9968 11:08:43 -537.566031 0.004817 BFGS: 9969 11:08:43 -537.566081 0.018757 BFGS: 9970 11:08:44 -537.566055 0.003832 BFGS: 9971 11:08:44 -537.566070 0.003183 BFGS: 9972 11:08:44 -537.566080 0.018760 BFGS: 9973 11:08:44 -537.566074 0.015821 BFGS: 9974 11:08:45 -537.565631 0.017411 BFGS: 9975 11:08:45 -537.565896 0.009755 BFGS: 9976 11:08:45 -537.566080 0.018684 BFGS: 9977 11:08:45 -537.565989 0.006439 BFGS: 9978 11:08:46 -537.566031 0.004817 BFGS: 9979 11:08:46 -537.566081 0.018757 BFGS: 9980 11:08:46 -537.566055 0.003832 BFGS: 9981 11:08:47 -537.566070 0.003183 BFGS: 9982 11:08:47 -537.566080 0.018760 BFGS: 9983 11:08:47 -537.566074 0.015821 BFGS: 9984 11:08:47 -537.565631 0.017411 BFGS: 9985 11:08:48 -537.565896 0.009754 BFGS: 9986 11:08:48 -537.566080 0.018684 BFGS: 9987 11:08:48 -537.565989 0.006439 BFGS: 9988 11:08:48 -537.566031 0.004817 BFGS: 9989 11:08:48 -537.566081 0.018757 BFGS: 9990 11:08:49 -537.566055 0.003832 BFGS: 9991 11:08:49 -537.566070 0.003183 BFGS: 9992 11:08:49 -537.566080 0.018760 BFGS: 9993 11:08:49 -537.566074 0.015821 BFGS: 9994 11:08:50 -537.565631 0.017411 BFGS: 9995 11:08:50 -537.565896 0.009754 BFGS: 9996 11:08:50 -537.566080 0.018684 BFGS: 9997 11:08:50 -537.565989 0.006439 BFGS: 9998 11:08:51 -537.566031 0.004817 BFGS: 9999 11:08:51 -537.566081 0.018757 BFGS: 10000 11:08:51 -537.566055 0.003832 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0038485191015116015 eV/Angstrom Maximum stress component: 2.623906454721241e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.01965698e-01 4.98034302e-01 9.99457495e-01] [5.01965698e-01 3.93139598e-03 9.99457495e-01] [9.96068604e-01 4.98034302e-01 9.99457495e-01] [1.68632365e-01 8.31367635e-01 3.32790828e-01] [1.68632365e-01 3.37264729e-01 3.32790828e-01] [6.62735271e-01 8.31367635e-01 3.32790828e-01] [8.35299031e-01 1.64700969e-01 6.66124162e-01] [8.35299031e-01 6.70598063e-01 6.66124162e-01] [3.29401937e-01 1.64700969e-01 6.66124162e-01] [1.73895806e-01 8.26104194e-01 1.09213060e-01] [1.73895806e-01 3.47791612e-01 1.09213060e-01] [6.52208388e-01 8.26104194e-01 1.09213060e-01] [8.40562473e-01 1.59437527e-01 4.42546394e-01] [8.40562473e-01 6.81124946e-01 4.42546394e-01] [3.18875054e-01 1.59437527e-01 4.42546394e-01] [5.07229139e-01 4.92770861e-01 7.75879727e-01] [5.07229139e-01 1.44582790e-02 7.75879727e-01] [9.85541721e-01 4.92770861e-01 7.75879727e-01] [4.92208792e-01 5.07791208e-01 2.21136682e-01] [4.92208792e-01 9.84417585e-01 2.21136682e-01] [1.55824154e-02 5.07791208e-01 2.21136682e-01] [1.58875459e-01 8.41124541e-01 5.54470015e-01] [1.58875459e-01 3.17750918e-01 5.54470015e-01] [6.82249082e-01 8.41124541e-01 5.54470015e-01] [8.25542126e-01 1.74457874e-01 8.87803348e-01] [8.25542126e-01 6.51084251e-01 8.87803348e-01] [3.48915749e-01 1.74457874e-01 8.87803348e-01] [2.33701105e-17 2.14314394e-16 7.35620123e-02] [6.66666667e-01 3.33333333e-01 4.06895346e-01] [3.33333333e-01 6.66666667e-01 7.40228679e-01] [4.97170573e-17 2.14314394e-16 2.86549409e-01] [6.66666667e-01 3.33333333e-01 6.19882742e-01] [3.33333333e-01 6.66666667e-01 9.53216076e-01] [8.88533097e-17 2.14314394e-16 8.53855579e-01] [6.66666667e-01 3.33333333e-01 1.87188912e-01] [3.33333333e-01 6.66666667e-01 5.20522246e-01] [2.43050143e-17 1.42876262e-16 3.83035028e-01] [6.66666667e-01 3.33333333e-01 7.16368362e-01] [3.33333333e-01 6.66666667e-01 4.97016949e-02] [3.84300184e-17 1.42876262e-16 4.95500044e-01] [6.66666667e-01 3.33333333e-01 8.28833377e-01] [3.33333333e-01 6.66666667e-01 1.62166711e-01] [5.27097078e-17 1.42876262e-16 6.12046329e-01] [6.66666667e-01 3.33333333e-01 9.45379662e-01] [3.33333333e-01 6.66666667e-01 2.78712995e-01] [5.42099222e-01 4.57900778e-01 3.20682408e-01] [5.42099222e-01 8.41984431e-02 3.20682408e-01] [9.15801557e-01 4.57900778e-01 3.20682408e-01] [2.08765888e-01 7.91234112e-01 6.54015742e-01] [2.08765888e-01 4.17531776e-01 6.54015742e-01] [5.82468224e-01 7.91234112e-01 6.54015742e-01] [8.75432555e-01 1.24567445e-01 9.87349075e-01] [8.75432555e-01 7.50865110e-01 9.87349075e-01] [2.49134890e-01 1.24567445e-01 9.87349075e-01] [1.25442653e-01 8.74557347e-01 2.04465699e-01] [1.25442653e-01 2.50885307e-01 2.04465699e-01] [7.49114693e-01 8.74557347e-01 2.04465699e-01] [7.92109320e-01 2.07890680e-01 5.37799032e-01] [7.92109320e-01 5.84218640e-01 5.37799032e-01] [4.15781360e-01 2.07890680e-01 5.37799032e-01] [4.58775987e-01 5.41224013e-01 8.71132366e-01] [4.58775987e-01 9.17551973e-01 8.71132366e-01] [8.24480268e-02 5.41224013e-01 8.71132366e-01] [5.43019767e-01 4.56980233e-01 1.00208917e-01] [5.43019767e-01 8.60395333e-02 1.00208917e-01] [9.13960467e-01 4.56980233e-01 1.00208917e-01] [2.09686433e-01 7.90313567e-01 4.33542251e-01] [2.09686433e-01 4.19372867e-01 4.33542251e-01] [5.80627133e-01 7.90313567e-01 4.33542251e-01] [8.76353100e-01 1.23646900e-01 7.66875584e-01] [8.76353100e-01 7.52706200e-01 7.66875584e-01] [2.47293800e-01 1.23646900e-01 7.66875584e-01] [1.52563679e-17 2.14314394e-16 9.12970703e-03] [6.66666667e-01 3.33333333e-01 3.42463040e-01] [3.33333333e-01 6.66666667e-01 6.75796374e-01] [4.17589200e-17 2.14314394e-16 2.23412277e-01] [6.66666667e-01 3.33333333e-01 5.56745611e-01] [3.33333333e-01 6.66666667e-01 8.90078944e-01] [8.07183063e-17 2.14314394e-16 7.89416759e-01] [6.66666667e-01 3.33333333e-01 1.22750092e-01] [3.33333333e-01 6.66666667e-01 4.56083426e-01]] cellpar = Cell([[7.065903254786312, 2.7316640559498335e-18, -4.515749695244288e-16], [-3.532951627393156, 6.119251719328094, -8.998299145734184e-16], [-2.4635343770159033e-15, -4.5729392741903414e-15, 25.34480224580573]]) forces = [[-3.56229642e-07 2.05669280e-07 -2.82627230e-07] [ 3.32642787e-23 -4.11338559e-07 -2.82627230e-07] [ 3.56229642e-07 2.05669280e-07 -2.82627230e-07] [-3.56229642e-07 2.05669280e-07 -2.82627230e-07] [-6.64335059e-23 -4.11338559e-07 -2.82627230e-07] [ 3.56229642e-07 2.05669280e-07 -2.82627230e-07] [-3.56229642e-07 2.05669280e-07 -2.82627230e-07] [ 8.62038379e-23 -4.11338559e-07 -2.82627230e-07] [ 3.56229642e-07 2.05669280e-07 -2.82627230e-07] [ 7.16663865e-07 -4.13766075e-07 -4.11704362e-07] [-5.28111245e-24 8.27532151e-07 -4.11704362e-07] [-7.16663865e-07 -4.13766075e-07 -4.11704362e-07] [ 7.16663865e-07 -4.13766075e-07 -4.11704362e-07] [-5.28111245e-24 8.27532151e-07 -4.11704362e-07] [-7.16663865e-07 -4.13766075e-07 -4.11704362e-07] [ 7.16663865e-07 -4.13766075e-07 -4.11704362e-07] [-5.28111245e-24 8.27532151e-07 -4.11704362e-07] [-7.16663865e-07 -4.13766075e-07 -4.11704362e-07] [ 9.52044189e-04 -5.49662969e-04 -1.28149950e-03] [ 2.32048408e-19 1.09932594e-03 -1.28149950e-03] [-9.52044189e-04 -5.49662969e-04 -1.28149950e-03] [ 9.52044189e-04 -5.49662969e-04 -1.28149950e-03] [ 2.19389036e-19 1.09932594e-03 -1.28149950e-03] [-9.52044189e-04 -5.49662969e-04 -1.28149950e-03] [ 9.52044189e-04 -5.49662969e-04 -1.28149950e-03] [ 2.19389036e-19 1.09932594e-03 -1.28149950e-03] [-9.52044189e-04 -5.49662969e-04 -1.28149950e-03] [-1.19421567e-23 -2.21676280e-23 1.22860666e-07] [-1.19421567e-23 -2.21676280e-23 1.22860666e-07] [-1.19421604e-23 -2.21676280e-23 1.22860666e-07] [-1.39853566e-23 -2.59603385e-23 1.43881125e-07] [-1.39853566e-23 -2.59603385e-23 1.43881125e-07] [-1.39853566e-23 -2.59603385e-23 1.43881125e-07] [ 4.50432175e-22 8.36115381e-22 -4.63403901e-06] [ 4.50432165e-22 8.36115390e-22 -4.63403901e-06] [ 4.50432175e-22 8.36115381e-22 -4.63403901e-06] [-1.90917390e-23 -3.54390144e-23 1.96415302e-07] [-1.90917192e-23 -3.54390315e-23 1.96415302e-07] [-1.90917192e-23 -3.54390315e-23 1.96415302e-07] [ 8.35696062e-23 1.55126203e-22 -8.59762771e-07] [ 8.35696062e-23 1.55126203e-22 -8.59762771e-07] [ 8.35696062e-23 1.55126203e-22 -8.59762771e-07] [-3.15350633e-23 -5.85369531e-23 3.24432022e-07] [-3.15350831e-23 -5.85369016e-23 3.24432022e-07] [-3.15350831e-23 -5.85369016e-23 3.24432022e-07] [-8.17617384e-08 4.72051617e-08 4.07622362e-07] [-3.96768001e-23 -9.44103233e-08 4.07622362e-07] [ 8.17617384e-08 4.72051617e-08 4.07622362e-07] [-8.17617384e-08 4.72051617e-08 4.07622362e-07] [-4.60813097e-24 -9.44103233e-08 4.07622362e-07] [ 8.17617384e-08 4.72051617e-08 4.07622362e-07] [-8.17617384e-08 4.72051617e-08 4.07622362e-07] [-5.44570233e-23 -9.44103233e-08 4.07622362e-07] [ 8.17617384e-08 4.72051617e-08 4.07622362e-07] [-2.28827372e-07 1.32113545e-07 1.57122815e-07] [ 1.23937519e-23 -2.64227089e-07 1.57122815e-07] [ 2.28827372e-07 1.32113545e-07 1.57122815e-07] [-2.28827372e-07 1.32113545e-07 1.57122815e-07] [ 4.19541983e-23 -2.64227089e-07 1.57122815e-07] [ 2.28827372e-07 1.32113545e-07 1.57122815e-07] [-2.28827372e-07 1.32113545e-07 1.57122815e-07] [-6.08342532e-23 -2.64227089e-07 1.57122815e-07] [ 2.28827372e-07 1.32113545e-07 1.57122815e-07] [ 4.36617077e-06 -2.52080987e-06 1.72578573e-07] [ 4.29763491e-22 5.04161974e-06 1.72578573e-07] [-4.36617077e-06 -2.52080987e-06 1.72578573e-07] [ 4.36617077e-06 -2.52080987e-06 1.72578573e-07] [ 1.65086224e-21 5.04161974e-06 1.72578573e-07] [-4.36617077e-06 -2.52080987e-06 1.72578573e-07] [ 4.36617077e-06 -2.52080987e-06 1.72578573e-07] [ 1.60141157e-21 5.04161974e-06 1.72578573e-07] [-4.36617077e-06 -2.52080987e-06 1.72578573e-07] [-2.09642439e-23 -3.89149082e-23 2.15679805e-07] [-2.09642439e-23 -3.89149082e-23 2.15679805e-07] [-2.09642439e-23 -3.89149082e-23 2.15679805e-07] [-3.31423617e-23 -6.15205571e-23 3.40968087e-07] [-3.31423617e-23 -6.15205571e-23 3.40968087e-07] [-3.31423617e-23 -6.15205571e-23 3.40968087e-07] [-3.74079033e-19 -6.94384749e-19 3.84851910e-03] [-3.74079033e-19 -6.94384749e-19 3.84851910e-03] [-3.74079033e-19 -6.94384749e-19 3.84851910e-03]] stress = [ 9.65477819e-06 9.65477819e-06 2.62390645e-05 1.80857795e-20 -1.73329797e-20 8.54163786e-21] energy per atom = -6.531571861616066 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.17462266 0.82537734 0.33036888] [0.8248882 0.1751118 0.11712935] [0.50820328 0.49179672 0.22957727] [0. 0. 0.16932263] [0. 0. 0.59781366] [0. 0. 0.84951157] [0. 0. 0.07438753] [0. 0. 0.72518771] [0. 0. 0.37923781] [0.8748637 0.1251363 0.25562277] [0.45915461 0.54084539 0.13351363] [0.53927716 0.46072284 0.32490227] [0. 0. 0.01095033] [0. 0. 0.44448765] [0. 0. 0.2322586 ]] spacegroup = 160 cell = [[7.0905, 0, 0], [-3.54525, 6.1405531255336, 0], [0, 0, 25.7797]] ========================================= Step Time Energy fmax BFGS: 0 11:08:55 -535.880745 1.307873 BFGS: 1 11:08:55 -536.628614 0.835679 BFGS: 2 11:08:56 -537.057387 0.623197 BFGS: 3 11:08:56 -537.194141 0.503580 BFGS: 4 11:08:56 -537.363693 0.327332 BFGS: 5 11:08:56 -537.382431 0.333794 BFGS: 6 11:08:56 -537.433248 0.345595 BFGS: 7 11:08:56 -537.455049 0.341393 BFGS: 8 11:08:56 -537.476562 0.338216 BFGS: 9 11:08:56 -537.497260 0.327173 BFGS: 10 11:08:56 -537.524256 0.318148 BFGS: 11 11:08:56 -537.555606 0.312814 BFGS: 12 11:08:57 -537.587228 0.309939 BFGS: 13 11:08:58 -537.618023 0.307982 BFGS: 14 11:08:58 -537.647776 0.306082 BFGS: 15 11:08:58 -537.676191 0.303248 BFGS: 16 11:08:59 -537.703534 0.299619 BFGS: 17 11:08:59 -537.729941 0.295618 BFGS: 18 11:08:59 -537.755236 0.291039 BFGS: 19 11:09:00 -537.839681 0.291425 BFGS: 20 11:09:00 -537.861731 0.286459 BFGS: 21 11:09:01 -537.883374 0.280568 BFGS: 22 11:09:01 -537.904659 0.274077 BFGS: 23 11:09:02 -537.925444 0.267045 BFGS: 24 11:09:02 -537.945619 0.259459 BFGS: 25 11:09:02 -537.965108 0.251305 BFGS: 26 11:09:02 -537.983861 0.242567 BFGS: 27 11:09:02 -538.001838 0.233227 BFGS: 28 11:09:03 -538.019005 0.223263 BFGS: 29 11:09:03 -538.035336 0.212652 BFGS: 30 11:09:04 -538.050803 0.201362 BFGS: 31 11:09:04 -538.065382 0.189356 BFGS: 32 11:09:05 -538.079050 0.176583 BFGS: 33 11:09:06 -538.091781 0.162971 BFGS: 34 11:09:06 -538.103557 0.148423 BFGS: 35 11:09:06 -538.114357 0.132787 BFGS: 36 11:09:07 -538.124172 0.115818 BFGS: 37 11:09:07 -538.252256 0.107086 BFGS: 38 11:09:07 -538.260777 0.088049 BFGS: 39 11:09:07 -538.268785 0.078394 BFGS: 40 11:09:08 -538.274702 0.074068 BFGS: 41 11:09:08 -538.278930 0.068789 BFGS: 42 11:09:09 -538.281135 0.050783 BFGS: 43 11:09:10 -538.281299 0.053674 BFGS: 44 11:09:10 -538.281480 0.058275 BFGS: 45 11:09:10 -538.282078 0.060114 BFGS: 46 11:09:11 -538.283282 0.057839 BFGS: 47 11:09:11 -538.284594 0.051733 BFGS: 48 11:09:11 -538.285575 0.045660 BFGS: 49 11:09:11 -538.286346 0.040826 BFGS: 50 11:09:12 -538.287136 0.040608 BFGS: 51 11:09:12 -538.287755 0.039103 BFGS: 52 11:09:12 -538.288030 0.037891 BFGS: 53 11:09:13 -538.288173 0.042121 BFGS: 54 11:09:13 -538.288558 0.046174 BFGS: 55 11:09:13 -538.289606 0.048071 BFGS: 56 11:09:14 -538.291501 0.044499 BFGS: 57 11:09:14 -538.293350 0.043432 BFGS: 58 11:09:14 -538.295163 0.041137 BFGS: 59 11:09:15 -538.296867 0.040000 BFGS: 60 11:09:15 -538.298465 0.041045 BFGS: 61 11:09:15 -538.300014 0.046476 BFGS: 62 11:09:16 -538.301567 0.049393 BFGS: 63 11:09:16 -538.303108 0.048318 BFGS: 64 11:09:16 -538.304284 0.040566 BFGS: 65 11:09:16 -538.304647 0.037194 BFGS: 66 11:09:17 -538.304892 0.025478 BFGS: 67 11:09:17 -538.305173 0.017255 BFGS: 68 11:09:18 -538.305615 0.010374 BFGS: 69 11:09:18 -538.286362 0.073252 BFGS: 70 11:09:18 -538.306078 0.037567 BFGS: 71 11:09:19 -538.306144 0.014456 BFGS: 72 11:09:19 -538.306108 0.013033 BFGS: 73 11:09:20 -538.306093 0.008707 BFGS: 74 11:09:20 -538.286428 0.068980 BFGS: 75 11:09:20 -538.286636 0.063841 BFGS: 76 11:09:21 -538.305639 0.045023 BFGS: 77 11:09:21 -538.305978 0.027939 BFGS: 78 11:09:22 -538.286460 0.067357 BFGS: 79 11:09:22 -538.306056 0.020826 BFGS: 80 11:09:23 -538.306090 0.017235 BFGS: 81 11:09:23 -538.286427 0.069182 BFGS: 82 11:09:23 -538.306124 0.014655 BFGS: 83 11:09:24 -538.306146 0.012903 BFGS: 84 11:09:24 -538.286382 0.071933 BFGS: 85 11:09:25 -538.306174 0.011217 BFGS: 86 11:09:25 -538.286684 0.062674 BFGS: 87 11:09:26 -538.306181 0.011049 BFGS: 88 11:09:27 -538.306185 0.010902 BFGS: 89 11:09:27 -538.286592 0.067474 BFGS: 90 11:09:28 -538.286701 0.062453 BFGS: 91 11:09:29 -538.305267 0.037838 BFGS: 92 11:09:30 -538.305819 0.025768 BFGS: 93 11:09:30 -538.286644 0.066306 BFGS: 94 11:09:31 -538.306025 0.019987 BFGS: 95 11:09:31 -538.306110 0.016844 BFGS: 96 11:09:32 -538.286594 0.067768 BFGS: 97 11:09:33 -538.306156 0.014586 BFGS: 98 11:09:33 -538.306183 0.013005 BFGS: 99 11:09:33 -538.286468 0.071216 BFGS: 100 11:09:34 -538.306202 0.011364 BFGS: 101 11:09:34 -538.286711 0.062482 BFGS: 102 11:09:35 -538.306201 0.011148 BFGS: 103 11:09:35 -538.306200 0.010978 BFGS: 104 11:09:36 -538.286492 0.067867 BFGS: 105 11:09:37 -538.286701 0.062441 BFGS: 106 11:09:38 -538.305662 0.045257 BFGS: 107 11:09:39 -538.306034 0.027841 BFGS: 108 11:09:39 -538.286485 0.067102 BFGS: 109 11:09:39 -538.306102 0.020569 BFGS: 110 11:09:40 -538.306122 0.016964 BFGS: 111 11:09:41 -538.286471 0.067609 BFGS: 112 11:09:41 -538.306136 0.014681 BFGS: 113 11:09:41 -538.306146 0.013140 BFGS: 114 11:09:42 -538.286401 0.070475 BFGS: 115 11:09:42 -538.306162 0.011611 BFGS: 116 11:09:43 -538.306174 0.010470 BFGS: 117 11:09:43 -538.286354 0.073005 BFGS: 118 11:09:44 -538.286659 0.063426 BFGS: 119 11:09:44 -538.305433 0.046257 BFGS: 120 11:09:45 -538.305853 0.030611 BFGS: 121 11:09:46 -538.286350 0.073226 BFGS: 122 11:09:47 -538.306030 0.021683 BFGS: 123 11:09:47 -538.306107 0.016820 BFGS: 124 11:09:48 -538.286358 0.073242 BFGS: 125 11:09:49 -538.306150 0.013750 BFGS: 126 11:09:49 -538.306176 0.011639 BFGS: 127 11:09:50 -538.286359 0.073460 BFGS: 128 11:09:50 -538.286693 0.062551 BFGS: 129 11:09:51 -538.305412 0.046330 BFGS: 130 11:09:51 -538.305840 0.030944 BFGS: 131 11:09:51 -538.286354 0.073689 BFGS: 132 11:09:52 -538.306029 0.021784 BFGS: 133 11:09:53 -538.306111 0.016796 BFGS: 134 11:09:53 -538.286360 0.073543 BFGS: 135 11:09:53 -538.306156 0.013681 BFGS: 136 11:09:54 -538.306183 0.011539 BFGS: 137 11:09:54 -538.286361 0.073552 BFGS: 138 11:09:55 -538.286694 0.062650 BFGS: 139 11:09:56 -538.305410 0.046464 BFGS: 140 11:09:56 -538.305841 0.030982 BFGS: 141 11:09:56 -538.286354 0.073787 BFGS: 142 11:09:57 -538.306030 0.021784 BFGS: 143 11:09:57 -538.306113 0.016777 BFGS: 144 11:09:58 -538.286361 0.073599 BFGS: 145 11:09:58 -538.306157 0.013659 BFGS: 146 11:09:59 -538.306184 0.011514 BFGS: 147 11:10:00 -538.286361 0.073564 BFGS: 148 11:10:01 -538.286694 0.062671 BFGS: 149 11:10:02 -538.305409 0.046564 BFGS: 150 11:10:02 -538.305841 0.031015 BFGS: 151 11:10:03 -538.286354 0.073799 BFGS: 152 11:10:03 -538.306031 0.021798 BFGS: 153 11:10:03 -538.306113 0.016783 BFGS: 154 11:10:04 -538.286360 0.073603 BFGS: 155 11:10:05 -538.306157 0.013662 BFGS: 156 11:10:05 -538.306184 0.011517 BFGS: 157 11:10:05 -538.286361 0.073561 BFGS: 158 11:10:06 -538.286694 0.062668 BFGS: 159 11:10:06 -538.305409 0.046579 BFGS: 160 11:10:07 -538.305841 0.031021 BFGS: 161 11:10:07 -538.286353 0.073795 BFGS: 162 11:10:08 -538.306031 0.021801 BFGS: 163 11:10:09 -538.306113 0.016787 BFGS: 164 11:10:09 -538.286360 0.073599 BFGS: 165 11:10:10 -538.306157 0.013665 BFGS: 166 11:10:10 -538.306184 0.011520 BFGS: 167 11:10:10 -538.286361 0.073558 BFGS: 168 11:10:11 -538.286694 0.062665 BFGS: 169 11:10:12 -538.305410 0.046573 BFGS: 170 11:10:12 -538.305841 0.031019 BFGS: 171 11:10:13 -538.286353 0.073792 BFGS: 172 11:10:13 -538.306031 0.021801 BFGS: 173 11:10:13 -538.306113 0.016787 BFGS: 174 11:10:13 -538.286360 0.073597 BFGS: 175 11:10:14 -538.306157 0.013666 BFGS: 176 11:10:14 -538.306184 0.011520 BFGS: 177 11:10:15 -538.286361 0.073558 BFGS: 178 11:10:15 -538.286694 0.062664 BFGS: 179 11:10:16 -538.305410 0.046570 BFGS: 180 11:10:16 -538.305841 0.031019 BFGS: 181 11:10:17 -538.286353 0.073792 BFGS: 182 11:10:17 -538.306031 0.021801 BFGS: 183 11:10:18 -538.306113 0.016788 BFGS: 184 11:10:19 -538.286360 0.073597 BFGS: 185 11:10:19 -538.306157 0.013666 BFGS: 186 11:10:19 -538.306184 0.011521 BFGS: 187 11:10:20 -538.286361 0.073558 BFGS: 188 11:10:20 -538.286694 0.062664 BFGS: 189 11:10:21 -538.305410 0.046572 BFGS: 190 11:10:22 -538.305842 0.031020 BFGS: 191 11:10:22 -538.286353 0.073792 BFGS: 192 11:10:23 -538.306031 0.021802 BFGS: 193 11:10:23 -538.306113 0.016788 BFGS: 194 11:10:24 -538.286360 0.073598 BFGS: 195 11:10:25 -538.306157 0.013666 BFGS: 196 11:10:25 -538.306184 0.011520 BFGS: 197 11:10:25 -538.286361 0.073559 BFGS: 198 11:10:26 -538.286694 0.062664 BFGS: 199 11:10:26 -538.305410 0.046573 BFGS: 200 11:10:26 -538.305842 0.031020 BFGS: 201 11:10:27 -538.286353 0.073793 BFGS: 202 11:10:27 -538.306031 0.021802 BFGS: 203 11:10:28 -538.306113 0.016788 BFGS: 204 11:10:28 -538.286360 0.073598 BFGS: 205 11:10:28 -538.306157 0.013666 BFGS: 206 11:10:28 -538.306184 0.011520 BFGS: 207 11:10:28 -538.286361 0.073559 BFGS: 208 11:10:29 -538.286694 0.062665 BFGS: 209 11:10:29 -538.305410 0.046574 BFGS: 210 11:10:29 -538.305842 0.031021 BFGS: 211 11:10:30 -538.286353 0.073793 BFGS: 212 11:10:31 -538.306031 0.021802 BFGS: 213 11:10:31 -538.306113 0.016788 BFGS: 214 11:10:32 -538.286360 0.073598 BFGS: 215 11:10:33 -538.306157 0.013666 BFGS: 216 11:10:33 -538.306184 0.011520 BFGS: 217 11:10:34 -538.286361 0.073559 BFGS: 218 11:10:34 -538.286694 0.062665 BFGS: 219 11:10:35 -538.305410 0.046574 BFGS: 220 11:10:35 -538.305842 0.031021 BFGS: 221 11:10:35 -538.286353 0.073793 BFGS: 222 11:10:36 -538.306031 0.021802 BFGS: 223 11:10:36 -538.306113 0.016788 BFGS: 224 11:10:37 -538.286360 0.073598 BFGS: 225 11:10:37 -538.306157 0.013666 BFGS: 226 11:10:37 -538.306184 0.011520 BFGS: 227 11:10:38 -538.286361 0.073559 BFGS: 228 11:10:38 -538.286694 0.062665 BFGS: 229 11:10:39 -538.305410 0.046574 BFGS: 230 11:10:39 -538.305842 0.031021 BFGS: 231 11:10:40 -538.286353 0.073793 BFGS: 232 11:10:40 -538.306031 0.021802 BFGS: 233 11:10:40 -538.306113 0.016787 BFGS: 234 11:10:41 -538.286360 0.073598 BFGS: 235 11:10:42 -538.306157 0.013666 BFGS: 236 11:10:42 -538.306184 0.011520 BFGS: 237 11:10:43 -538.286361 0.073559 BFGS: 238 11:10:44 -538.286694 0.062665 BFGS: 239 11:10:44 -538.305410 0.046574 BFGS: 240 11:10:44 -538.305842 0.031021 BFGS: 241 11:10:45 -538.286353 0.073793 BFGS: 242 11:10:45 -538.306031 0.021802 BFGS: 243 11:10:46 -538.306113 0.016788 BFGS: 244 11:10:46 -538.286360 0.073598 BFGS: 245 11:10:47 -538.306157 0.013666 BFGS: 246 11:10:47 -538.306184 0.011520 BFGS: 247 11:10:48 -538.286361 0.073559 BFGS: 248 11:10:48 -538.286694 0.062665 BFGS: 249 11:10:49 -538.305410 0.046574 BFGS: 250 11:10:50 -538.305842 0.031021 BFGS: 251 11:10:51 -538.286353 0.073793 BFGS: 252 11:10:51 -538.306031 0.021802 BFGS: 253 11:10:51 -538.306113 0.016788 BFGS: 254 11:10:52 -538.286360 0.073598 BFGS: 255 11:10:53 -538.306157 0.013666 BFGS: 256 11:10:53 -538.306184 0.011520 BFGS: 257 11:10:54 -538.286361 0.073559 BFGS: 258 11:10:54 -538.286694 0.062665 BFGS: 259 11:10:55 -538.305410 0.046574 BFGS: 260 11:10:56 -538.305842 0.031021 BFGS: 261 11:10:57 -538.286353 0.073793 BFGS: 262 11:10:57 -538.306031 0.021802 BFGS: 263 11:10:57 -538.306113 0.016787 BFGS: 264 11:10:58 -538.286360 0.073598 BFGS: 265 11:10:58 -538.306157 0.013666 BFGS: 266 11:10:58 -538.306184 0.011520 BFGS: 267 11:10:59 -538.286361 0.073559 BFGS: 268 11:10:59 -538.286694 0.062665 BFGS: 269 11:11:00 -538.305410 0.046574 BFGS: 270 11:11:00 -538.305842 0.031021 BFGS: 271 11:11:01 -538.286353 0.073793 BFGS: 272 11:11:02 -538.306031 0.021802 BFGS: 273 11:11:02 -538.306113 0.016787 BFGS: 274 11:11:02 -538.286360 0.073598 BFGS: 275 11:11:03 -538.306157 0.013666 BFGS: 276 11:11:03 -538.306184 0.011520 BFGS: 277 11:11:04 -538.286361 0.073559 BFGS: 278 11:11:04 -538.286694 0.062665 BFGS: 279 11:11:04 -538.305410 0.046574 BFGS: 280 11:11:04 -538.305842 0.031021 BFGS: 281 11:11:05 -538.286353 0.073793 BFGS: 282 11:11:05 -538.306031 0.021802 BFGS: 283 11:11:06 -538.306113 0.016787 BFGS: 284 11:11:06 -538.286360 0.073598 BFGS: 285 11:11:06 -538.306157 0.013666 BFGS: 286 11:11:06 -538.306184 0.011520 BFGS: 287 11:11:06 -538.286361 0.073559 BFGS: 288 11:11:06 -538.286694 0.062665 BFGS: 289 11:11:07 -538.305410 0.046574 BFGS: 290 11:11:07 -538.305842 0.031021 BFGS: 291 11:11:07 -538.286353 0.073793 BFGS: 292 11:11:07 -538.306031 0.021802 BFGS: 293 11:11:07 -538.306113 0.016787 BFGS: 294 11:11:07 -538.286360 0.073598 BFGS: 295 11:11:08 -538.306157 0.013666 BFGS: 296 11:11:08 -538.306184 0.011520 BFGS: 297 11:11:08 -538.286361 0.073559 BFGS: 298 11:11:08 -538.286694 0.062665 BFGS: 299 11:11:08 -538.305410 0.046574 BFGS: 300 11:11:08 -538.305842 0.031021 BFGS: 301 11:11:09 -538.286353 0.073793 BFGS: 302 11:11:10 -538.306031 0.021802 BFGS: 303 11:11:10 -538.306113 0.016788 BFGS: 304 11:11:10 -538.286360 0.073598 BFGS: 305 11:11:12 -538.306157 0.013666 BFGS: 306 11:11:12 -538.306184 0.011520 BFGS: 307 11:11:13 -538.286361 0.073559 BFGS: 308 11:11:14 -538.286694 0.062665 BFGS: 309 11:11:14 -538.305410 0.046574 BFGS: 310 11:11:15 -538.305842 0.031021 BFGS: 311 11:11:15 -538.286353 0.073793 BFGS: 312 11:11:16 -538.306031 0.021802 BFGS: 313 11:11:17 -538.306113 0.016788 BFGS: 314 11:11:18 -538.286360 0.073598 BFGS: 315 11:11:18 -538.306157 0.013666 BFGS: 316 11:11:19 -538.306184 0.011520 BFGS: 317 11:11:19 -538.286361 0.073559 BFGS: 318 11:11:19 -538.286694 0.062665 BFGS: 319 11:11:20 -538.305410 0.046574 BFGS: 320 11:11:20 -538.305842 0.031021 BFGS: 321 11:11:21 -538.286353 0.073793 BFGS: 322 11:11:23 -538.306031 0.021802 BFGS: 323 11:11:24 -538.306113 0.016788 BFGS: 324 11:11:25 -538.286360 0.073599 BFGS: 325 11:11:26 -538.306157 0.013666 BFGS: 326 11:11:26 -538.306184 0.011520 BFGS: 327 11:11:27 -538.286361 0.073559 BFGS: 328 11:11:27 -538.286694 0.062665 BFGS: 329 11:11:27 -538.305410 0.046574 BFGS: 330 11:11:28 -538.305842 0.031021 BFGS: 331 11:11:29 -538.286353 0.073793 BFGS: 332 11:11:29 -538.306031 0.021802 BFGS: 333 11:11:30 -538.306113 0.016788 BFGS: 334 11:11:31 -538.286360 0.073599 BFGS: 335 11:11:31 -538.306157 0.013666 BFGS: 336 11:11:32 -538.306184 0.011520 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BFGS: 712 11:14:18 -538.306031 0.021802 BFGS: 713 11:14:19 -538.306113 0.016788 BFGS: 714 11:14:19 -538.286360 0.073598 BFGS: 715 11:14:19 -538.306157 0.013666 BFGS: 716 11:14:20 -538.306184 0.011520 BFGS: 717 11:14:20 -538.286361 0.073559 BFGS: 718 11:14:20 -538.286694 0.062665 BFGS: 719 11:14:21 -538.305410 0.046574 BFGS: 720 11:14:22 -538.305842 0.031021 BFGS: 721 11:14:22 -538.286353 0.073793 BFGS: 722 11:14:23 -538.306031 0.021802 BFGS: 723 11:14:24 -538.306113 0.016788 BFGS: 724 11:14:24 -538.286360 0.073598 BFGS: 725 11:14:24 -538.306157 0.013666 BFGS: 726 11:14:25 -538.306184 0.011520 BFGS: 727 11:14:26 -538.286361 0.073559 BFGS: 728 11:14:26 -538.286694 0.062665 BFGS: 729 11:14:27 -538.305410 0.046574 BFGS: 730 11:14:27 -538.305842 0.031021 BFGS: 731 11:14:27 -538.286353 0.073793 BFGS: 732 11:14:28 -538.306031 0.021802 BFGS: 733 11:14:28 -538.306113 0.016788 BFGS: 734 11:14:28 -538.286360 0.073598 BFGS: 735 11:14:29 -538.306157 0.013666 BFGS: 736 11:14:29 -538.306184 0.011520 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-538.286360 0.073598 BFGS: 9845 11:47:22 -538.306157 0.013666 BFGS: 9846 11:47:22 -538.306184 0.011520 BFGS: 9847 11:47:22 -538.286361 0.073559 BFGS: 9848 11:47:22 -538.286694 0.062665 BFGS: 9849 11:47:22 -538.305410 0.046574 BFGS: 9850 11:47:22 -538.305842 0.031021 BFGS: 9851 11:47:22 -538.286353 0.073793 BFGS: 9852 11:47:22 -538.306031 0.021802 BFGS: 9853 11:47:23 -538.306113 0.016788 BFGS: 9854 11:47:23 -538.286360 0.073598 BFGS: 9855 11:47:23 -538.306157 0.013666 BFGS: 9856 11:47:23 -538.306184 0.011520 BFGS: 9857 11:47:23 -538.286361 0.073559 BFGS: 9858 11:47:23 -538.286694 0.062665 BFGS: 9859 11:47:23 -538.305410 0.046574 BFGS: 9860 11:47:23 -538.305842 0.031021 BFGS: 9861 11:47:23 -538.286353 0.073793 BFGS: 9862 11:47:24 -538.306031 0.021802 BFGS: 9863 11:47:24 -538.306113 0.016788 BFGS: 9864 11:47:24 -538.286360 0.073598 BFGS: 9865 11:47:24 -538.306157 0.013666 BFGS: 9866 11:47:24 -538.306184 0.011520 BFGS: 9867 11:47:24 -538.286361 0.073559 BFGS: 9868 11:47:24 -538.286694 0.062665 BFGS: 9869 11:47:24 -538.305410 0.046574 BFGS: 9870 11:47:25 -538.305842 0.031021 BFGS: 9871 11:47:25 -538.286353 0.073793 BFGS: 9872 11:47:25 -538.306031 0.021802 BFGS: 9873 11:47:25 -538.306113 0.016788 BFGS: 9874 11:47:25 -538.286360 0.073598 BFGS: 9875 11:47:25 -538.306157 0.013666 BFGS: 9876 11:47:25 -538.306184 0.011520 BFGS: 9877 11:47:25 -538.286361 0.073559 BFGS: 9878 11:47:26 -538.286694 0.062665 BFGS: 9879 11:47:26 -538.305410 0.046574 BFGS: 9880 11:47:26 -538.305842 0.031021 BFGS: 9881 11:47:26 -538.286353 0.073793 BFGS: 9882 11:47:26 -538.306031 0.021802 BFGS: 9883 11:47:26 -538.306113 0.016788 BFGS: 9884 11:47:26 -538.286360 0.073598 BFGS: 9885 11:47:26 -538.306157 0.013666 BFGS: 9886 11:47:27 -538.306184 0.011520 BFGS: 9887 11:47:27 -538.286361 0.073559 BFGS: 9888 11:47:27 -538.286694 0.062665 BFGS: 9889 11:47:27 -538.305410 0.046574 BFGS: 9890 11:47:27 -538.305842 0.031021 BFGS: 9891 11:47:27 -538.286353 0.073793 BFGS: 9892 11:47:27 -538.306031 0.021802 BFGS: 9893 11:47:27 -538.306113 0.016788 BFGS: 9894 11:47:28 -538.286360 0.073598 BFGS: 9895 11:47:28 -538.306157 0.013666 BFGS: 9896 11:47:28 -538.306184 0.011520 BFGS: 9897 11:47:28 -538.286361 0.073559 BFGS: 9898 11:47:28 -538.286694 0.062665 BFGS: 9899 11:47:28 -538.305410 0.046574 BFGS: 9900 11:47:28 -538.305842 0.031021 BFGS: 9901 11:47:28 -538.286353 0.073793 BFGS: 9902 11:47:28 -538.306031 0.021802 BFGS: 9903 11:47:29 -538.306113 0.016788 BFGS: 9904 11:47:29 -538.286360 0.073598 BFGS: 9905 11:47:29 -538.306157 0.013666 BFGS: 9906 11:47:29 -538.306184 0.011520 BFGS: 9907 11:47:29 -538.286361 0.073559 BFGS: 9908 11:47:29 -538.286694 0.062665 BFGS: 9909 11:47:29 -538.305410 0.046574 BFGS: 9910 11:47:29 -538.305842 0.031021 BFGS: 9911 11:47:30 -538.286353 0.073793 BFGS: 9912 11:47:30 -538.306031 0.021802 BFGS: 9913 11:47:30 -538.306113 0.016788 BFGS: 9914 11:47:30 -538.286360 0.073598 BFGS: 9915 11:47:30 -538.306157 0.013666 BFGS: 9916 11:47:30 -538.306184 0.011520 BFGS: 9917 11:47:30 -538.286361 0.073559 BFGS: 9918 11:47:30 -538.286694 0.062665 BFGS: 9919 11:47:31 -538.305410 0.046574 BFGS: 9920 11:47:31 -538.305842 0.031021 BFGS: 9921 11:47:31 -538.286353 0.073793 BFGS: 9922 11:47:31 -538.306031 0.021802 BFGS: 9923 11:47:31 -538.306113 0.016788 BFGS: 9924 11:47:31 -538.286360 0.073598 BFGS: 9925 11:47:31 -538.306157 0.013666 BFGS: 9926 11:47:31 -538.306184 0.011520 BFGS: 9927 11:47:31 -538.286361 0.073559 BFGS: 9928 11:47:32 -538.286694 0.062665 BFGS: 9929 11:47:32 -538.305410 0.046574 BFGS: 9930 11:47:32 -538.305842 0.031021 BFGS: 9931 11:47:32 -538.286353 0.073793 BFGS: 9932 11:47:32 -538.306031 0.021802 BFGS: 9933 11:47:32 -538.306113 0.016788 BFGS: 9934 11:47:32 -538.286360 0.073598 BFGS: 9935 11:47:32 -538.306157 0.013666 BFGS: 9936 11:47:32 -538.306184 0.011520 BFGS: 9937 11:47:33 -538.286361 0.073559 BFGS: 9938 11:47:33 -538.286694 0.062665 BFGS: 9939 11:47:33 -538.305410 0.046574 BFGS: 9940 11:47:33 -538.305842 0.031021 BFGS: 9941 11:47:33 -538.286353 0.073793 BFGS: 9942 11:47:33 -538.306031 0.021802 BFGS: 9943 11:47:34 -538.306113 0.016788 BFGS: 9944 11:47:34 -538.286360 0.073598 BFGS: 9945 11:47:34 -538.306157 0.013666 BFGS: 9946 11:47:34 -538.306184 0.011520 BFGS: 9947 11:47:35 -538.286361 0.073559 BFGS: 9948 11:47:35 -538.286694 0.062665 BFGS: 9949 11:47:35 -538.305410 0.046574 BFGS: 9950 11:47:35 -538.305842 0.031021 BFGS: 9951 11:47:35 -538.286353 0.073793 BFGS: 9952 11:47:36 -538.306031 0.021802 BFGS: 9953 11:47:36 -538.306113 0.016788 BFGS: 9954 11:47:36 -538.286360 0.073598 BFGS: 9955 11:47:36 -538.306157 0.013666 BFGS: 9956 11:47:36 -538.306184 0.011520 BFGS: 9957 11:47:36 -538.286361 0.073559 BFGS: 9958 11:47:37 -538.286694 0.062665 BFGS: 9959 11:47:37 -538.305410 0.046574 BFGS: 9960 11:47:37 -538.305842 0.031021 BFGS: 9961 11:47:37 -538.286353 0.073793 BFGS: 9962 11:47:37 -538.306031 0.021802 BFGS: 9963 11:47:37 -538.306113 0.016788 BFGS: 9964 11:47:38 -538.286360 0.073598 BFGS: 9965 11:47:38 -538.306157 0.013666 BFGS: 9966 11:47:38 -538.306184 0.011520 BFGS: 9967 11:47:38 -538.286361 0.073559 BFGS: 9968 11:47:38 -538.286694 0.062665 BFGS: 9969 11:47:38 -538.305410 0.046574 BFGS: 9970 11:47:38 -538.305842 0.031021 BFGS: 9971 11:47:38 -538.286353 0.073793 BFGS: 9972 11:47:38 -538.306031 0.021802 BFGS: 9973 11:47:39 -538.306113 0.016788 BFGS: 9974 11:47:39 -538.286360 0.073598 BFGS: 9975 11:47:39 -538.306157 0.013666 BFGS: 9976 11:47:39 -538.306184 0.011520 BFGS: 9977 11:47:39 -538.286361 0.073559 BFGS: 9978 11:47:39 -538.286694 0.062665 BFGS: 9979 11:47:39 -538.305410 0.046574 BFGS: 9980 11:47:40 -538.305842 0.031021 BFGS: 9981 11:47:40 -538.286353 0.073793 BFGS: 9982 11:47:40 -538.306031 0.021802 BFGS: 9983 11:47:40 -538.306113 0.016788 BFGS: 9984 11:47:40 -538.286360 0.073598 BFGS: 9985 11:47:40 -538.306157 0.013666 BFGS: 9986 11:47:40 -538.306184 0.011520 BFGS: 9987 11:47:40 -538.286361 0.073559 BFGS: 9988 11:47:40 -538.286694 0.062665 BFGS: 9989 11:47:40 -538.305410 0.046574 BFGS: 9990 11:47:41 -538.305842 0.031021 BFGS: 9991 11:47:41 -538.286353 0.073793 BFGS: 9992 11:47:41 -538.306031 0.021802 BFGS: 9993 11:47:41 -538.306113 0.016788 BFGS: 9994 11:47:41 -538.286360 0.073598 BFGS: 9995 11:47:41 -538.306157 0.013666 BFGS: 9996 11:47:41 -538.306184 0.011520 BFGS: 9997 11:47:42 -538.286361 0.073559 BFGS: 9998 11:47:42 -538.286694 0.062665 BFGS: 9999 11:47:42 -538.305410 0.046574 BFGS: 10000 11:47:42 -538.305842 0.031021 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.031875563908596874 eV/Angstrom Maximum stress component: 0.00019449814712935547 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.16952671 0.83047329 0.33014867] [0.16952671 0.33905342 0.33014867] [0.66094658 0.83047329 0.33014867] [0.83619338 0.16380662 0.663482 ] [0.83619338 0.67238676 0.663482 ] [0.32761324 0.16380662 0.663482 ] [0.50286004 0.49713996 0.99681533] [0.50286004 0.00572009 0.99681533] [0.99427991 0.49713996 0.99681533] [0.82862335 0.17137665 0.11547736] [0.82862335 0.65724671 0.11547736] [0.34275329 0.17137665 0.11547736] [0.49529002 0.50470998 0.44881069] [0.49529002 0.99058004 0.44881069] [0.00941996 0.50470998 0.44881069] [0.16195669 0.83804331 0.78214402] [0.16195669 0.32391337 0.78214402] [0.67608663 0.83804331 0.78214402] [0.50559331 0.49440669 0.22800433] [0.50559331 0.01118662 0.22800433] [0.98881338 0.49440669 0.22800433] [0.17225997 0.82774003 0.56133767] [0.17225997 0.34451995 0.56133767] [0.65548005 0.82774003 0.56133767] [0.83892664 0.16107336 0.894671 ] [0.83892664 0.67785328 0.894671 ] [0.32214672 0.16107336 0.894671 ] [1. 0. 0.16996101] [0.66666667 0.33333333 0.50329434] [0.33333333 0.66666667 0.83662768] [1. 1. 0.60228039] [0.66666667 0.33333333 0.93561372] [0.33333333 0.66666667 0.26894705] [1. 1. 0.84407531] [0.66666667 0.33333333 0.17740865] [0.33333333 0.66666667 0.51074198] [1. 0. 0.07627027] [0.66666667 0.33333333 0.4096036 ] [0.33333333 0.66666667 0.74293693] [1. 1. 0.72511457] [0.66666667 0.33333333 0.05844791] [0.33333333 0.66666667 0.39178124] [1. 0. 0.37708057] [0.66666667 0.33333333 0.71041391] [0.33333333 0.66666667 0.04374724] [0.87496133 0.12503867 0.25614789] [0.87496133 0.74992266 0.25614789] [0.25007734 0.12503867 0.25614789] [0.541628 0.458372 0.58948122] [0.541628 0.08325599 0.58948122] [0.91674401 0.458372 0.58948122] [0.20829466 0.79170534 0.92281456] [0.20829466 0.41658932 0.92281456] [0.58341068 0.79170534 0.92281456] [0.45770496 0.54229504 0.13171646] [0.45770496 0.91540991 0.13171646] [0.08459009 0.54229504 0.13171646] [0.12437162 0.87562838 0.46504979] [0.12437162 0.24874325 0.46504979] [0.75125675 0.87562838 0.46504979] [0.79103829 0.20896171 0.79838313] [0.79103829 0.58207658 0.79838313] [0.41792342 0.20896171 0.79838313] [0.53841774 0.46158226 0.32947098] [0.53841774 0.07683547 0.32947098] [0.92316453 0.46158226 0.32947098] [0.2050844 0.7949156 0.66280431] [0.2050844 0.41016881 0.66280431] [0.58983119 0.7949156 0.66280431] [0.87175107 0.12824893 0.99613764] [0.87175107 0.74350214 0.99613764] [0.25649786 0.12824893 0.99613764] [1. 0. 0.01275997] [0.66666667 0.33333333 0.3460933 ] [0.33333333 0.66666667 0.67942663] [1. 1. 0.44200664] [0.66666667 0.33333333 0.77533997] [0.33333333 0.66666667 0.10867331] [1. 0. 0.23405423] [0.66666667 0.33333333 0.56738756] [0.33333333 0.66666667 0.9007209 ]] cellpar = Cell([[7.005846109972857, 4.994686588980255e-17, 5.876493661304946e-16], [-3.5029230549864288, 6.06724070624088, 1.524311064171191e-15], [2.6006007304864037e-15, 8.582572672133101e-15, 25.08824935506702]]) forces = [[-4.97203580e-06 2.87060621e-06 -5.85672154e-06] [ 5.23619389e-22 -5.74121241e-06 -5.85672154e-06] [ 4.97203580e-06 2.87060621e-06 -5.85672154e-06] [-4.97203580e-06 2.87060621e-06 -5.85672154e-06] [-7.46930032e-22 -5.74121241e-06 -5.85672154e-06] [ 4.97203580e-06 2.87060621e-06 -5.85672154e-06] [-4.97203580e-06 2.87060621e-06 -5.85672154e-06] [-3.23413558e-22 -5.74121241e-06 -5.85672154e-06] [ 4.97203580e-06 2.87060621e-06 -5.85672154e-06] [-1.97975218e-03 1.14301046e-03 -6.66667358e-04] [ 3.88057922e-19 -2.28602091e-03 -6.66667358e-04] [ 1.97975218e-03 1.14301046e-03 -6.66667358e-04] [-1.97975218e-03 1.14301046e-03 -6.66667358e-04] [ 8.27024354e-21 -2.28602091e-03 -6.66667358e-04] [ 1.97975218e-03 1.14301046e-03 -6.66667358e-04] [-1.97975218e-03 1.14301046e-03 -6.66667358e-04] [-2.62463381e-19 -2.28602091e-03 -6.66667358e-04] [ 1.97975218e-03 1.14301046e-03 -6.66667358e-04] [-4.20803437e-06 2.42950977e-06 7.92705281e-06] [ 5.97918241e-22 -4.85901955e-06 7.92705281e-06] [ 4.20803437e-06 2.42950977e-06 7.92705281e-06] [-4.20803437e-06 2.42950977e-06 7.92705281e-06] [ 1.02143471e-21 -4.85901955e-06 7.92705281e-06] [ 4.20803437e-06 2.42950977e-06 7.92705281e-06] [-4.20803437e-06 2.42950977e-06 7.92705281e-06] [ 1.02143471e-21 -4.85901955e-06 7.92705281e-06] [ 4.20803437e-06 2.42950977e-06 7.92705281e-06] [-3.13204421e-18 -1.03364581e-17 -3.02151397e-02] [-3.13204421e-18 -1.03364581e-17 -3.02151397e-02] [-3.13204421e-18 -1.03364581e-17 -3.02151397e-02] [-1.74715752e-23 -5.76601638e-23 -1.68549994e-07] [-1.74715752e-23 -5.76601638e-23 -1.68549994e-07] [-1.74715752e-23 -5.76601638e-23 -1.68549994e-07] [ 2.02804572e-21 6.69301118e-21 1.95647552e-05] [ 2.02804572e-21 6.69301118e-21 1.95647552e-05] [ 2.02804572e-21 6.69301118e-21 1.95647552e-05] [ 3.30416099e-18 1.09044812e-17 3.18755639e-02] [ 3.30416099e-18 1.09044812e-17 3.18755639e-02] [ 3.30416099e-18 1.09044812e-17 3.18755639e-02] [-2.13027045e-21 -7.03037601e-21 -2.05509272e-05] [-2.13027045e-21 -7.03037601e-21 -2.05509272e-05] [-2.13027045e-21 -7.03037601e-21 -2.05509272e-05] [ 6.69639678e-22 2.20996295e-21 6.46007945e-06] [ 6.69639678e-22 2.20996295e-21 6.46007945e-06] [ 6.69639678e-22 2.20996295e-21 6.46007945e-06] [-4.62549705e-07 2.67053197e-07 -5.54790163e-07] [-1.70138221e-22 -5.34106394e-07 -5.54790163e-07] [ 4.62549705e-07 2.67053197e-07 -5.54790163e-07] [-4.62549705e-07 2.67053197e-07 -5.54790163e-07] [ 3.50412568e-23 -5.34106394e-07 -5.54790163e-07] [ 4.62549705e-07 2.67053197e-07 -5.54790163e-07] [-4.62549705e-07 2.67053197e-07 -5.54790163e-07] [ 8.14020574e-23 -5.34106394e-07 -5.54790163e-07] [ 4.62549705e-07 2.67053197e-07 -5.54790163e-07] [-7.50532216e-06 4.33319977e-06 4.54725734e-06] [-4.81706227e-22 -8.66639954e-06 4.54725734e-06] [ 7.50532216e-06 4.33319977e-06 4.54725734e-06] [-7.50532216e-06 4.33319977e-06 4.54725734e-06] [ 1.54806446e-22 -8.66639954e-06 4.54725734e-06] [ 7.50532216e-06 4.33319977e-06 4.54725734e-06] [-7.50532216e-06 4.33319977e-06 4.54725734e-06] [-5.86966364e-22 -8.66639954e-06 4.54725734e-06] [ 7.50532216e-06 4.33319977e-06 4.54725734e-06] [-1.58121385e-05 9.12914244e-06 -2.68583140e-05] [-2.20952738e-21 -1.82582849e-05 -2.68583140e-05] [ 1.58121385e-05 9.12914244e-06 -2.68583140e-05] [-1.58121385e-05 9.12914244e-06 -2.68583140e-05] [-3.69307300e-21 -1.82582849e-05 -2.68583140e-05] [ 1.58121385e-05 9.12914244e-06 -2.68583140e-05] [-1.58121385e-05 9.12914244e-06 -2.68583140e-05] [-7.25981761e-22 -1.82582849e-05 -2.68583140e-05] [ 1.58121385e-05 9.12914244e-06 -2.68583140e-05] [-3.44299315e-20 -1.13626589e-19 -3.32148913e-04] [-3.44299315e-20 -1.13626589e-19 -3.32148913e-04] [-3.44299315e-20 -1.13626589e-19 -3.32148913e-04] [-7.60397540e-22 -2.50948448e-21 -7.33562938e-06] [-7.60397541e-22 -2.50948448e-21 -7.33562938e-06] [-7.60397541e-22 -2.50948448e-21 -7.33562938e-06] [ 7.63071532e-20 2.51830925e-19 7.36142563e-04] [ 7.63071532e-20 2.51830925e-19 7.36142563e-04] [ 7.63071532e-20 2.51830925e-19 7.36142563e-04]] stress = [-2.11383316e-05 -2.11383316e-05 1.94498147e-04 -1.34686690e-19 1.30734766e-19 1.86135875e-21] energy per atom = -6.540705028814667 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1