element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF96_227_cf_e Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.289', '0.060414581', '0.2479451'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.8770549 0. 0. ] [0.18541458 0.18541458 0.18541458]] spacegroup = 227 cell = [[15.289, 0, 0], [0, 15.289, 0], [0, 0, 15.289]] ========================================= Step Time Energy fmax BFGS: 0 18:49:53 -538.886332 10.028260 BFGS: 1 18:49:54 -555.333913 15.239537 BFGS: 2 18:49:54 -603.324140 10.604774 BFGS: 3 18:49:54 -605.574228 15.244234 BFGS: 4 18:49:55 -609.648610 5.483852 BFGS: 5 18:49:55 -611.306668 1.618112 BFGS: 6 18:49:56 -611.539494 1.908505 BFGS: 7 18:49:56 -611.597209 0.556667 BFGS: 8 18:49:57 -611.613812 0.554128 BFGS: 9 18:49:58 -611.699502 0.551095 BFGS: 10 18:49:59 -611.776007 0.525979 BFGS: 11 18:50:00 -611.848977 0.501689 BFGS: 12 18:50:00 -611.918348 0.476989 BFGS: 13 18:50:01 -611.984079 0.451962 BFGS: 14 18:50:01 -612.046134 0.426723 BFGS: 15 18:50:02 -612.104485 0.401359 BFGS: 16 18:50:02 -612.159113 0.375933 BFGS: 17 18:50:03 -612.210012 0.350492 BFGS: 18 18:50:03 -612.257182 0.325066 BFGS: 19 18:50:03 -612.300630 0.299680 BFGS: 20 18:50:04 -612.340367 0.274347 BFGS: 21 18:50:04 -612.376408 0.249078 BFGS: 22 18:50:05 -612.408770 0.223879 BFGS: 23 18:50:05 -612.437470 0.198751 BFGS: 24 18:50:05 -612.462528 0.173697 BFGS: 25 18:50:06 -612.483964 0.148712 BFGS: 26 18:50:07 -612.501797 0.123794 BFGS: 27 18:50:07 -612.516048 0.098936 BFGS: 28 18:50:08 -612.526736 0.074130 BFGS: 29 18:50:08 -612.533883 0.049360 BFGS: 30 18:50:09 -612.531459 0.046095 BFGS: 31 18:50:09 -612.538253 0.015367 BFGS: 32 18:50:10 -612.538221 0.012552 BFGS: 33 18:50:10 -612.531752 0.046705 BFGS: 34 18:50:11 -612.538120 0.010261 BFGS: 35 18:50:11 -612.538065 0.008632 BFGS: 36 18:50:11 -612.531624 0.048162 BFGS: 37 18:50:12 -612.538021 0.007307 BFGS: 38 18:50:12 -612.537988 0.006344 BFGS: 39 18:50:12 -612.531624 0.048350 BFGS: 40 18:50:12 -612.537961 0.005599 BFGS: 41 18:50:13 -612.537939 0.005014 BFGS: 42 18:50:13 -612.531624 0.048334 BFGS: 43 18:50:13 -612.537921 0.004542 BFGS: 44 18:50:13 -612.537906 0.004152 BFGS: 45 18:50:14 -612.531625 0.048321 BFGS: 46 18:50:14 -612.537893 0.003823 BFGS: 47 18:50:15 -612.537881 0.003543 BFGS: 48 18:50:15 -612.531625 0.048319 BFGS: 49 18:50:16 -612.537871 0.003301 BFGS: 50 18:50:16 -612.537862 0.003090 BFGS: 51 18:50:17 -612.531625 0.048319 BFGS: 52 18:50:17 -612.537855 0.002904 BFGS: 53 18:50:17 -612.537848 0.002740 BFGS: 54 18:50:18 -612.531625 0.048319 BFGS: 55 18:50:18 -612.537841 0.002593 BFGS: 56 18:50:19 -612.537836 0.002461 BFGS: 57 18:50:19 -612.531625 0.048319 BFGS: 58 18:50:19 -612.537831 0.002341 BFGS: 59 18:50:20 -612.537826 0.002233 BFGS: 60 18:50:20 -612.531625 0.048319 BFGS: 61 18:50:21 -612.537822 0.002134 BFGS: 62 18:50:21 -612.537818 0.002044 BFGS: 63 18:50:21 -612.531625 0.048319 BFGS: 64 18:50:22 -612.537814 0.001961 BFGS: 65 18:50:22 -612.537811 0.001885 BFGS: 66 18:50:23 -612.531625 0.048319 BFGS: 67 18:50:23 -612.537807 0.001814 BFGS: 68 18:50:23 -612.537804 0.001748 BFGS: 69 18:50:24 -612.531625 0.048319 BFGS: 70 18:50:24 -612.537802 0.001687 BFGS: 71 18:50:25 -612.537799 0.001630 BFGS: 72 18:50:25 -612.531625 0.048319 BFGS: 73 18:50:25 -612.537797 0.001577 BFGS: 74 18:50:26 -612.537795 0.001527 BFGS: 75 18:50:26 -612.531625 0.048319 BFGS: 76 18:50:27 -612.537792 0.001480 BFGS: 77 18:50:27 -612.537791 0.001436 BFGS: 78 18:50:27 -612.531625 0.048319 BFGS: 79 18:50:28 -612.537789 0.001395 BFGS: 80 18:50:28 -612.537787 0.001356 BFGS: 81 18:50:28 -612.531625 0.048319 BFGS: 82 18:50:28 -612.537785 0.001319 BFGS: 83 18:50:29 -612.537784 0.001284 BFGS: 84 18:50:29 -612.531625 0.048319 BFGS: 85 18:50:29 -612.531801 0.047104 BFGS: 86 18:50:29 -612.537691 0.049575 BFGS: 87 18:50:30 -612.538311 0.024838 BFGS: 88 18:50:30 -612.531619 0.048365 BFGS: 89 18:50:30 -612.538247 0.016403 BFGS: 90 18:50:31 -612.538164 0.012240 BFGS: 91 18:50:31 -612.531624 0.048333 BFGS: 92 18:50:32 -612.538099 0.009765 BFGS: 93 18:50:32 -612.538049 0.008122 BFGS: 94 18:50:32 -612.531624 0.048325 BFGS: 95 18:50:32 -612.538010 0.006953 BFGS: 96 18:50:33 -612.537979 0.006078 BFGS: 97 18:50:33 -612.531624 0.048322 BFGS: 98 18:50:33 -612.537954 0.005399 BFGS: 99 18:50:33 -612.537933 0.004857 BFGS: 100 18:50:33 -612.531624 0.048320 BFGS: 101 18:50:33 -612.537916 0.004413 BFGS: 102 18:50:34 -612.537902 0.004044 BFGS: 103 18:50:34 -612.531625 0.048320 BFGS: 104 18:50:34 -612.537889 0.003731 BFGS: 105 18:50:34 -612.537878 0.003464 BFGS: 106 18:50:34 -612.531625 0.048320 BFGS: 107 18:50:35 -612.537868 0.003232 BFGS: 108 18:50:35 -612.537860 0.003030 BFGS: 109 18:50:35 -612.531625 0.048319 BFGS: 110 18:50:35 -612.537852 0.002851 BFGS: 111 18:50:36 -612.537846 0.002692 BFGS: 112 18:50:36 -612.531625 0.048319 BFGS: 113 18:50:36 -612.537840 0.002550 BFGS: 114 18:50:37 -612.537834 0.002422 BFGS: 115 18:50:37 -612.531625 0.048319 BFGS: 116 18:50:37 -612.537829 0.002306 BFGS: 117 18:50:37 -612.537824 0.002201 BFGS: 118 18:50:38 -612.531625 0.048319 BFGS: 119 18:50:38 -612.537820 0.002105 BFGS: 120 18:50:38 -612.537816 0.002018 BFGS: 121 18:50:39 -612.531625 0.048319 BFGS: 122 18:50:39 -612.537813 0.001937 BFGS: 123 18:50:40 -612.537810 0.001862 BFGS: 124 18:50:40 -612.531625 0.048319 BFGS: 125 18:50:41 -612.537806 0.001793 BFGS: 126 18:50:42 -612.537804 0.001729 BFGS: 127 18:50:42 -612.531625 0.048319 BFGS: 128 18:50:42 -612.537801 0.001669 BFGS: 129 18:50:43 -612.537798 0.001613 BFGS: 130 18:50:43 -612.531625 0.048319 BFGS: 131 18:50:44 -612.537796 0.001561 BFGS: 132 18:50:44 -612.537794 0.001512 BFGS: 133 18:50:44 -612.531625 0.048319 BFGS: 134 18:50:45 -612.537792 0.001466 BFGS: 135 18:50:45 -612.537790 0.001423 BFGS: 136 18:50:46 -612.531625 0.048319 BFGS: 137 18:50:46 -612.537788 0.001383 BFGS: 138 18:50:46 -612.537786 0.001344 BFGS: 139 18:50:47 -612.531625 0.048319 BFGS: 140 18:50:47 -612.537785 0.001308 BFGS: 141 18:50:47 -612.537783 0.001273 BFGS: 142 18:50:48 -612.531625 0.048319 BFGS: 143 18:50:48 -612.531800 0.047113 BFGS: 144 18:50:48 -612.537691 0.049575 BFGS: 145 18:50:49 -612.538311 0.024836 BFGS: 146 18:50:49 -612.531619 0.048365 BFGS: 147 18:50:49 -612.538247 0.016402 BFGS: 148 18:50:50 -612.538164 0.012239 BFGS: 149 18:50:50 -612.531624 0.048333 BFGS: 150 18:50:51 -612.538099 0.009765 BFGS: 151 18:50:51 -612.538049 0.008122 BFGS: 152 18:50:51 -612.531624 0.048325 BFGS: 153 18:50:52 -612.538010 0.006953 BFGS: 154 18:50:52 -612.537979 0.006078 BFGS: 155 18:50:53 -612.531624 0.048322 BFGS: 156 18:50:53 -612.537954 0.005399 BFGS: 157 18:50:53 -612.537933 0.004856 BFGS: 158 18:50:54 -612.531625 0.048320 BFGS: 159 18:50:54 -612.537916 0.004413 BFGS: 160 18:50:54 -612.537901 0.004044 BFGS: 161 18:50:55 -612.531625 0.048320 BFGS: 162 18:50:55 -612.537889 0.003731 BFGS: 163 18:50:56 -612.537878 0.003464 BFGS: 164 18:50:56 -612.531625 0.048320 BFGS: 165 18:50:57 -612.537868 0.003232 BFGS: 166 18:50:57 -612.537860 0.003029 BFGS: 167 18:50:58 -612.531625 0.048319 BFGS: 168 18:50:58 -612.537852 0.002851 BFGS: 169 18:50:59 -612.537846 0.002692 BFGS: 170 18:50:59 -612.531625 0.048319 BFGS: 171 18:50:59 -612.537840 0.002550 BFGS: 172 18:51:00 -612.537834 0.002422 BFGS: 173 18:51:00 -612.531625 0.048319 BFGS: 174 18:51:01 -612.537829 0.002306 BFGS: 175 18:51:01 -612.537824 0.002201 BFGS: 176 18:51:01 -612.531625 0.048319 BFGS: 177 18:51:02 -612.537820 0.002105 BFGS: 178 18:51:02 -612.537816 0.002018 BFGS: 179 18:51:02 -612.531625 0.048319 BFGS: 180 18:51:02 -612.537813 0.001937 BFGS: 181 18:51:03 -612.537810 0.001862 BFGS: 182 18:51:03 -612.531625 0.048319 BFGS: 183 18:51:03 -612.537806 0.001793 BFGS: 184 18:51:04 -612.537804 0.001729 BFGS: 185 18:51:04 -612.531625 0.048319 BFGS: 186 18:51:05 -612.537801 0.001669 BFGS: 187 18:51:05 -612.537798 0.001613 BFGS: 188 18:51:05 -612.531625 0.048319 BFGS: 189 18:51:06 -612.537796 0.001561 BFGS: 190 18:51:06 -612.537794 0.001512 BFGS: 191 18:51:07 -612.531625 0.048319 BFGS: 192 18:51:07 -612.537792 0.001466 BFGS: 193 18:51:07 -612.537790 0.001423 BFGS: 194 18:51:08 -612.531625 0.048319 BFGS: 195 18:51:08 -612.537788 0.001383 BFGS: 196 18:51:09 -612.537786 0.001344 BFGS: 197 18:51:09 -612.531625 0.048319 BFGS: 198 18:51:09 -612.537785 0.001308 BFGS: 199 18:51:10 -612.537783 0.001273 BFGS: 200 18:51:10 -612.531625 0.048319 BFGS: 201 18:51:10 -612.531800 0.047113 BFGS: 202 18:51:11 -612.537691 0.049575 BFGS: 203 18:51:11 -612.538311 0.024836 BFGS: 204 18:51:12 -612.531619 0.048365 BFGS: 205 18:51:12 -612.538247 0.016402 BFGS: 206 18:51:12 -612.538164 0.012239 BFGS: 207 18:51:13 -612.531624 0.048333 BFGS: 208 18:51:13 -612.538099 0.009765 BFGS: 209 18:51:14 -612.538049 0.008122 BFGS: 210 18:51:14 -612.531624 0.048325 BFGS: 211 18:51:14 -612.538010 0.006953 BFGS: 212 18:51:15 -612.537979 0.006078 BFGS: 213 18:51:15 -612.531624 0.048322 BFGS: 214 18:51:16 -612.537954 0.005399 BFGS: 215 18:51:16 -612.537933 0.004856 BFGS: 216 18:51:16 -612.531625 0.048320 BFGS: 217 18:51:17 -612.537916 0.004413 BFGS: 218 18:51:17 -612.537901 0.004044 BFGS: 219 18:51:18 -612.531625 0.048320 BFGS: 220 18:51:18 -612.537889 0.003731 BFGS: 221 18:51:19 -612.537878 0.003464 BFGS: 222 18:51:19 -612.531625 0.048320 BFGS: 223 18:51:19 -612.537868 0.003232 BFGS: 224 18:51:20 -612.537860 0.003029 BFGS: 225 18:51:20 -612.531625 0.048319 BFGS: 226 18:51:21 -612.537852 0.002851 BFGS: 227 18:51:21 -612.537846 0.002692 BFGS: 228 18:51:22 -612.531625 0.048319 BFGS: 229 18:51:22 -612.537840 0.002550 BFGS: 230 18:51:22 -612.537834 0.002422 BFGS: 231 18:51:23 -612.531625 0.048319 BFGS: 232 18:51:23 -612.537829 0.002306 BFGS: 233 18:51:23 -612.537824 0.002201 BFGS: 234 18:51:24 -612.531625 0.048319 BFGS: 235 18:51:24 -612.537820 0.002105 BFGS: 236 18:51:25 -612.537816 0.002018 BFGS: 237 18:51:25 -612.531625 0.048319 BFGS: 238 18:51:25 -612.537813 0.001937 BFGS: 239 18:51:26 -612.537810 0.001862 BFGS: 240 18:51:26 -612.531625 0.048319 BFGS: 241 18:51:26 -612.537806 0.001793 BFGS: 242 18:51:27 -612.537804 0.001729 BFGS: 243 18:51:27 -612.531625 0.048319 BFGS: 244 18:51:28 -612.537801 0.001669 BFGS: 245 18:51:28 -612.537798 0.001613 BFGS: 246 18:51:28 -612.531625 0.048319 BFGS: 247 18:51:28 -612.537796 0.001561 BFGS: 248 18:51:29 -612.537794 0.001512 BFGS: 249 18:51:29 -612.531625 0.048319 BFGS: 250 18:51:29 -612.537792 0.001466 BFGS: 251 18:51:30 -612.537790 0.001423 BFGS: 252 18:51:30 -612.531625 0.048319 BFGS: 253 18:51:31 -612.537788 0.001383 BFGS: 254 18:51:31 -612.537786 0.001344 BFGS: 255 18:51:31 -612.531625 0.048319 BFGS: 256 18:51:32 -612.537785 0.001308 BFGS: 257 18:51:32 -612.537783 0.001273 BFGS: 258 18:51:33 -612.531625 0.048319 BFGS: 259 18:51:33 -612.531800 0.047113 BFGS: 260 18:51:33 -612.537691 0.049575 BFGS: 261 18:51:34 -612.538311 0.024836 BFGS: 262 18:51:34 -612.531619 0.048365 BFGS: 263 18:51:35 -612.538247 0.016402 BFGS: 264 18:51:35 -612.538164 0.012239 BFGS: 265 18:51:36 -612.531624 0.048333 BFGS: 266 18:51:36 -612.538099 0.009765 BFGS: 267 18:51:36 -612.538049 0.008122 BFGS: 268 18:51:37 -612.531624 0.048325 BFGS: 269 18:51:37 -612.538010 0.006953 BFGS: 270 18:51:38 -612.537979 0.006078 BFGS: 271 18:51:38 -612.531624 0.048322 BFGS: 272 18:51:39 -612.537954 0.005399 BFGS: 273 18:51:39 -612.537933 0.004856 BFGS: 274 18:51:40 -612.531625 0.048320 BFGS: 275 18:51:40 -612.537916 0.004413 BFGS: 276 18:51:41 -612.537901 0.004044 BFGS: 277 18:51:41 -612.531625 0.048320 BFGS: 278 18:51:42 -612.537889 0.003731 BFGS: 279 18:51:42 -612.537878 0.003464 BFGS: 280 18:51:42 -612.531625 0.048320 BFGS: 281 18:51:43 -612.537868 0.003232 BFGS: 282 18:51:43 -612.537860 0.003029 BFGS: 283 18:51:43 -612.531625 0.048319 BFGS: 284 18:51:44 -612.537852 0.002851 BFGS: 285 18:51:44 -612.537846 0.002692 BFGS: 286 18:51:45 -612.531625 0.048319 BFGS: 287 18:51:45 -612.537840 0.002550 BFGS: 288 18:51:46 -612.537834 0.002422 BFGS: 289 18:51:46 -612.531625 0.048319 BFGS: 290 18:51:46 -612.537829 0.002306 BFGS: 291 18:51:47 -612.537824 0.002201 BFGS: 292 18:51:47 -612.531625 0.048319 BFGS: 293 18:51:47 -612.537820 0.002105 BFGS: 294 18:51:48 -612.537816 0.002018 BFGS: 295 18:51:48 -612.531625 0.048319 BFGS: 296 18:51:49 -612.537813 0.001937 BFGS: 297 18:51:49 -612.537810 0.001862 BFGS: 298 18:51:50 -612.531625 0.048319 BFGS: 299 18:51:50 -612.537806 0.001793 BFGS: 300 18:51:50 -612.537804 0.001729 BFGS: 301 18:51:51 -612.531625 0.048319 BFGS: 302 18:51:51 -612.537801 0.001669 BFGS: 303 18:51:51 -612.537798 0.001613 BFGS: 304 18:51:51 -612.531625 0.048319 BFGS: 305 18:51:52 -612.537796 0.001561 BFGS: 306 18:51:52 -612.537794 0.001512 BFGS: 307 18:51:53 -612.531625 0.048319 BFGS: 308 18:51:53 -612.537792 0.001466 BFGS: 309 18:51:53 -612.537790 0.001423 BFGS: 310 18:51:54 -612.531625 0.048319 BFGS: 311 18:51:54 -612.537788 0.001383 BFGS: 312 18:51:54 -612.537786 0.001344 BFGS: 313 18:51:55 -612.531625 0.048319 BFGS: 314 18:51:55 -612.537785 0.001308 BFGS: 315 18:51:55 -612.537783 0.001273 BFGS: 316 18:51:56 -612.531625 0.048319 BFGS: 317 18:51:56 -612.531800 0.047113 BFGS: 318 18:51:57 -612.537691 0.049575 BFGS: 319 18:51:57 -612.538312 0.024836 BFGS: 320 18:51:58 -612.531619 0.048365 BFGS: 321 18:51:58 -612.538247 0.016402 BFGS: 322 18:51:59 -612.538164 0.012239 BFGS: 323 18:51:59 -612.531624 0.048333 BFGS: 324 18:52:00 -612.538099 0.009765 BFGS: 325 18:52:00 -612.538049 0.008122 BFGS: 326 18:52:00 -612.531624 0.048325 BFGS: 327 18:52:00 -612.538010 0.006953 BFGS: 328 18:52:01 -612.537979 0.006078 BFGS: 329 18:52:01 -612.531624 0.048322 BFGS: 330 18:52:02 -612.537954 0.005399 BFGS: 331 18:52:02 -612.537933 0.004856 BFGS: 332 18:52:03 -612.531625 0.048320 BFGS: 333 18:52:03 -612.537916 0.004413 BFGS: 334 18:52:04 -612.537901 0.004044 BFGS: 335 18:52:04 -612.531625 0.048320 BFGS: 336 18:52:05 -612.537889 0.003731 BFGS: 337 18:52:05 -612.537878 0.003464 BFGS: 338 18:52:06 -612.531625 0.048320 BFGS: 339 18:52:06 -612.537868 0.003232 BFGS: 340 18:52:06 -612.537860 0.003029 BFGS: 341 18:52:07 -612.531625 0.048319 BFGS: 342 18:52:07 -612.537852 0.002851 BFGS: 343 18:52:08 -612.537846 0.002692 BFGS: 344 18:52:08 -612.531625 0.048319 BFGS: 345 18:52:08 -612.537840 0.002550 BFGS: 346 18:52:09 -612.537834 0.002422 BFGS: 347 18:52:09 -612.531625 0.048319 BFGS: 348 18:52:10 -612.537829 0.002306 BFGS: 349 18:52:10 -612.537824 0.002201 BFGS: 350 18:52:10 -612.531625 0.048319 BFGS: 351 18:52:11 -612.537820 0.002105 BFGS: 352 18:52:11 -612.537816 0.002018 BFGS: 353 18:52:12 -612.531625 0.048319 BFGS: 354 18:52:12 -612.537813 0.001937 BFGS: 355 18:52:12 -612.537810 0.001862 BFGS: 356 18:52:13 -612.531625 0.048319 BFGS: 357 18:52:13 -612.537806 0.001793 BFGS: 358 18:52:13 -612.537804 0.001729 BFGS: 359 18:52:14 -612.531625 0.048319 BFGS: 360 18:52:14 -612.537801 0.001669 BFGS: 361 18:52:15 -612.537798 0.001613 BFGS: 362 18:52:15 -612.531625 0.048319 BFGS: 363 18:52:15 -612.537796 0.001561 BFGS: 364 18:52:16 -612.537794 0.001512 BFGS: 365 18:52:16 -612.531625 0.048319 BFGS: 366 18:52:16 -612.537792 0.001466 BFGS: 367 18:52:17 -612.537790 0.001423 BFGS: 368 18:52:17 -612.531625 0.048319 BFGS: 369 18:52:18 -612.537788 0.001383 BFGS: 370 18:52:18 -612.537786 0.001344 BFGS: 371 18:52:18 -612.531625 0.048319 BFGS: 372 18:52:19 -612.537785 0.001308 BFGS: 373 18:52:19 -612.537783 0.001273 BFGS: 374 18:52:20 -612.531625 0.048319 BFGS: 375 18:52:20 -612.531800 0.047113 BFGS: 376 18:52:21 -612.537691 0.049575 BFGS: 377 18:52:21 -612.538311 0.024836 BFGS: 378 18:52:22 -612.531619 0.048365 BFGS: 379 18:52:22 -612.538247 0.016402 BFGS: 380 18:52:22 -612.538164 0.012239 BFGS: 381 18:52:23 -612.531624 0.048333 BFGS: 382 18:52:23 -612.538099 0.009765 BFGS: 383 18:52:24 -612.538049 0.008122 BFGS: 384 18:52:24 -612.531624 0.048325 BFGS: 385 18:52:25 -612.538010 0.006953 BFGS: 386 18:52:25 -612.537979 0.006078 BFGS: 387 18:52:26 -612.531624 0.048322 BFGS: 388 18:52:26 -612.537954 0.005399 BFGS: 389 18:52:27 -612.537933 0.004856 BFGS: 390 18:52:28 -612.531625 0.048320 BFGS: 391 18:52:29 -612.537916 0.004413 BFGS: 392 18:52:29 -612.537901 0.004044 BFGS: 393 18:52:30 -612.531625 0.048320 BFGS: 394 18:52:30 -612.537889 0.003731 BFGS: 395 18:52:31 -612.537878 0.003464 BFGS: 396 18:52:31 -612.531625 0.048320 BFGS: 397 18:52:32 -612.537868 0.003232 BFGS: 398 18:52:32 -612.537860 0.003029 BFGS: 399 18:52:32 -612.531625 0.048319 BFGS: 400 18:52:33 -612.537852 0.002851 BFGS: 401 18:52:33 -612.537846 0.002692 BFGS: 402 18:52:34 -612.531625 0.048319 BFGS: 403 18:52:34 -612.537840 0.002550 BFGS: 404 18:52:35 -612.537834 0.002422 BFGS: 405 18:52:35 -612.531625 0.048319 BFGS: 406 18:52:35 -612.537829 0.002306 BFGS: 407 18:52:36 -612.537824 0.002201 BFGS: 408 18:52:36 -612.531625 0.048319 BFGS: 409 18:52:37 -612.537820 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0.001937 BFGS: 9867 19:39:15 -612.537810 0.001862 BFGS: 9868 19:39:15 -612.531625 0.048319 BFGS: 9869 19:39:15 -612.537806 0.001793 BFGS: 9870 19:39:15 -612.537804 0.001729 BFGS: 9871 19:39:15 -612.531625 0.048319 BFGS: 9872 19:39:15 -612.537801 0.001669 BFGS: 9873 19:39:15 -612.537798 0.001613 BFGS: 9874 19:39:16 -612.531625 0.048319 BFGS: 9875 19:39:16 -612.537796 0.001561 BFGS: 9876 19:39:16 -612.537794 0.001512 BFGS: 9877 19:39:16 -612.531625 0.048319 BFGS: 9878 19:39:16 -612.537792 0.001466 BFGS: 9879 19:39:16 -612.537790 0.001423 BFGS: 9880 19:39:16 -612.531625 0.048319 BFGS: 9881 19:39:16 -612.537788 0.001383 BFGS: 9882 19:39:16 -612.537786 0.001344 BFGS: 9883 19:39:16 -612.531625 0.048319 BFGS: 9884 19:39:16 -612.537785 0.001308 BFGS: 9885 19:39:16 -612.537783 0.001273 BFGS: 9886 19:39:17 -612.531625 0.048319 BFGS: 9887 19:39:17 -612.531800 0.047113 BFGS: 9888 19:39:17 -612.537691 0.049575 BFGS: 9889 19:39:17 -612.538311 0.024836 BFGS: 9890 19:39:17 -612.531619 0.048365 BFGS: 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-612.537840 0.002550 BFGS: 9916 19:39:20 -612.537834 0.002422 BFGS: 9917 19:39:20 -612.531625 0.048319 BFGS: 9918 19:39:20 -612.537829 0.002306 BFGS: 9919 19:39:20 -612.537824 0.002201 BFGS: 9920 19:39:20 -612.531625 0.048319 BFGS: 9921 19:39:20 -612.537820 0.002105 BFGS: 9922 19:39:20 -612.537816 0.002018 BFGS: 9923 19:39:20 -612.531625 0.048319 BFGS: 9924 19:39:20 -612.537813 0.001937 BFGS: 9925 19:39:20 -612.537810 0.001862 BFGS: 9926 19:39:21 -612.531625 0.048319 BFGS: 9927 19:39:21 -612.537806 0.001793 BFGS: 9928 19:39:21 -612.537804 0.001729 BFGS: 9929 19:39:21 -612.531625 0.048319 BFGS: 9930 19:39:21 -612.537801 0.001669 BFGS: 9931 19:39:21 -612.537798 0.001613 BFGS: 9932 19:39:21 -612.531625 0.048319 BFGS: 9933 19:39:21 -612.537796 0.001561 BFGS: 9934 19:39:21 -612.537794 0.001512 BFGS: 9935 19:39:21 -612.531625 0.048319 BFGS: 9936 19:39:21 -612.537792 0.001466 BFGS: 9937 19:39:22 -612.537790 0.001423 BFGS: 9938 19:39:22 -612.531625 0.048319 BFGS: 9939 19:39:22 -612.537788 0.001383 BFGS: 9940 19:39:22 -612.537786 0.001344 BFGS: 9941 19:39:22 -612.531625 0.048319 BFGS: 9942 19:39:22 -612.537785 0.001308 BFGS: 9943 19:39:22 -612.537783 0.001273 BFGS: 9944 19:39:22 -612.531625 0.048319 BFGS: 9945 19:39:22 -612.531800 0.047113 BFGS: 9946 19:39:22 -612.537691 0.049575 BFGS: 9947 19:39:22 -612.538311 0.024836 BFGS: 9948 19:39:22 -612.531619 0.048365 BFGS: 9949 19:39:23 -612.538247 0.016402 BFGS: 9950 19:39:23 -612.538164 0.012239 BFGS: 9951 19:39:23 -612.531624 0.048333 BFGS: 9952 19:39:23 -612.538099 0.009765 BFGS: 9953 19:39:23 -612.538049 0.008122 BFGS: 9954 19:39:23 -612.531624 0.048325 BFGS: 9955 19:39:23 -612.538010 0.006953 BFGS: 9956 19:39:23 -612.537979 0.006078 BFGS: 9957 19:39:23 -612.531624 0.048322 BFGS: 9958 19:39:23 -612.537954 0.005399 BFGS: 9959 19:39:23 -612.537933 0.004856 BFGS: 9960 19:39:23 -612.531625 0.048320 BFGS: 9961 19:39:24 -612.537916 0.004413 BFGS: 9962 19:39:24 -612.537902 0.004044 BFGS: 9963 19:39:24 -612.531625 0.048320 BFGS: 9964 19:39:24 -612.537889 0.003731 BFGS: 9965 19:39:24 -612.537878 0.003464 BFGS: 9966 19:39:24 -612.531625 0.048320 BFGS: 9967 19:39:24 -612.537868 0.003232 BFGS: 9968 19:39:24 -612.537860 0.003029 BFGS: 9969 19:39:24 -612.531625 0.048319 BFGS: 9970 19:39:24 -612.537852 0.002851 BFGS: 9971 19:39:24 -612.537846 0.002692 BFGS: 9972 19:39:25 -612.531625 0.048319 BFGS: 9973 19:39:25 -612.537840 0.002550 BFGS: 9974 19:39:25 -612.537834 0.002422 BFGS: 9975 19:39:25 -612.531625 0.048319 BFGS: 9976 19:39:25 -612.537829 0.002306 BFGS: 9977 19:39:25 -612.537824 0.002201 BFGS: 9978 19:39:25 -612.531625 0.048319 BFGS: 9979 19:39:25 -612.537820 0.002105 BFGS: 9980 19:39:25 -612.537816 0.002018 BFGS: 9981 19:39:25 -612.531625 0.048319 BFGS: 9982 19:39:25 -612.537813 0.001937 BFGS: 9983 19:39:25 -612.537810 0.001862 BFGS: 9984 19:39:26 -612.531625 0.048319 BFGS: 9985 19:39:26 -612.537806 0.001793 BFGS: 9986 19:39:26 -612.537804 0.001729 BFGS: 9987 19:39:26 -612.531625 0.048319 BFGS: 9988 19:39:26 -612.537801 0.001669 BFGS: 9989 19:39:26 -612.537798 0.001613 BFGS: 9990 19:39:26 -612.531625 0.048319 BFGS: 9991 19:39:26 -612.537796 0.001561 BFGS: 9992 19:39:26 -612.537794 0.001512 BFGS: 9993 19:39:26 -612.531625 0.048319 BFGS: 9994 19:39:26 -612.537792 0.001466 BFGS: 9995 19:39:27 -612.537790 0.001423 BFGS: 9996 19:39:27 -612.531625 0.048319 BFGS: 9997 19:39:27 -612.537788 0.001383 BFGS: 9998 19:39:27 -612.537786 0.001344 BFGS: 9999 19:39:27 -612.531625 0.048319 BFGS: 10000 19:39:27 -612.537785 0.001308 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0012912031840623577 eV/Angstrom Maximum stress component: 9.87608165548067e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.84920915e-01 5.80926431e-17 5.80926431e-17] [1.15079085e-01 5.00000000e-01 5.00000000e-01] [6.15079085e-01 5.00000000e-01 5.80926431e-17] [3.84920915e-01 5.80926431e-17 5.00000000e-01] [5.41592141e-32 8.84920915e-01 5.80926431e-17] [5.00000000e-01 1.15079085e-01 5.00000000e-01] [3.27033859e-31 6.15079085e-01 5.00000000e-01] [5.00000000e-01 3.84920915e-01 5.80926431e-17] [1.23136118e-30 5.80926431e-17 8.84920915e-01] [5.00000000e-01 5.00000000e-01 1.15079085e-01] [5.00000000e-01 5.80926431e-17 6.15079085e-01] [0.00000000e+00 5.00000000e-01 3.84920915e-01] [7.50000000e-01 1.34920915e-01 7.50000000e-01] [2.50000000e-01 3.65079085e-01 2.50000000e-01] [2.50000000e-01 8.65079085e-01 7.50000000e-01] [7.50000000e-01 6.34920915e-01 2.50000000e-01] [6.34920915e-01 2.50000000e-01 7.50000000e-01] [8.65079085e-01 7.50000000e-01 2.50000000e-01] [3.65079085e-01 2.50000000e-01 2.50000000e-01] [1.34920915e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 8.65079085e-01] [2.50000000e-01 7.50000000e-01 6.34920915e-01] [7.50000000e-01 7.50000000e-01 1.34920915e-01] [2.50000000e-01 2.50000000e-01 3.65079085e-01] [6.34920915e-01 7.50000000e-01 2.50000000e-01] [8.65079085e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.34920915e-01 7.50000000e-01] [7.50000000e-01 8.65079085e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.34920915e-01] [2.50000000e-01 7.50000000e-01 8.65079085e-01] [2.90630791e-32 3.84920915e-01 5.00000000e-01] [5.00000000e-01 6.15079085e-01 5.80926431e-17] [6.15079085e-01 5.80926431e-17 5.00000000e-01] [3.84920915e-01 5.00000000e-01 5.80926431e-17] [5.00000000e-01 5.80926431e-17 3.84920915e-01] [4.07212383e-31 5.00000000e-01 6.15079085e-01] [8.84920915e-01 5.00000000e-01 5.00000000e-01] [1.15079085e-01 5.80926431e-17 5.80926431e-17] [9.43765010e-31 1.15079085e-01 5.80926431e-17] [5.00000000e-01 8.84920915e-01 5.00000000e-01] [3.65079085e-01 7.50000000e-01 7.50000000e-01] [1.34920915e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 3.65079085e-01] [2.50000000e-01 2.50000000e-01 1.34920915e-01] [2.50000000e-01 1.34920915e-01 2.50000000e-01] [7.50000000e-01 3.65079085e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 8.84920915e-01] [0.00000000e+00 5.80926431e-17 1.15079085e-01] [1.82687096e-01 1.82687096e-01 1.82687096e-01] [8.17312904e-01 3.17312904e-01 6.82687096e-01] [3.17312904e-01 6.82687096e-01 8.17312904e-01] [6.82687096e-01 8.17312904e-01 3.17312904e-01] [9.32687096e-01 4.32687096e-01 5.67312904e-01] [6.73129039e-02 6.73129039e-02 6.73129039e-02] [4.32687096e-01 5.67312904e-01 9.32687096e-01] [5.67312904e-01 9.32687096e-01 4.32687096e-01] [4.32687096e-01 9.32687096e-01 5.67312904e-01] [9.32687096e-01 5.67312904e-01 4.32687096e-01] [5.67312904e-01 4.32687096e-01 9.32687096e-01] [3.17312904e-01 8.17312904e-01 6.82687096e-01] [8.17312904e-01 6.82687096e-01 3.17312904e-01] [6.82687096e-01 3.17312904e-01 8.17312904e-01] [1.82687096e-01 6.82687096e-01 6.82687096e-01] [8.17312904e-01 8.17312904e-01 1.82687096e-01] [3.17312904e-01 1.82687096e-01 3.17312904e-01] [9.32687096e-01 9.32687096e-01 6.73129039e-02] [6.73129039e-02 5.67312904e-01 5.67312904e-01] [4.32687096e-01 6.73129039e-02 4.32687096e-01] [4.32687096e-01 4.32687096e-01 6.73129039e-02] [9.32687096e-01 6.73129039e-02 9.32687096e-01] [3.17312904e-01 3.17312904e-01 1.82687096e-01] [8.17312904e-01 1.82687096e-01 8.17312904e-01] [6.82687096e-01 1.82687096e-01 6.82687096e-01] [1.82687096e-01 8.17312904e-01 8.17312904e-01] [5.67312904e-01 6.73129039e-02 5.67312904e-01] [6.73129039e-02 9.32687096e-01 9.32687096e-01] [6.73129039e-02 4.32687096e-01 4.32687096e-01] [1.82687096e-01 3.17312904e-01 3.17312904e-01] [6.82687096e-01 6.82687096e-01 1.82687096e-01] [5.67312904e-01 5.67312904e-01 6.73129039e-02]] cellpar = Cell([[15.484163862048462, 3.3668622558927133e-31, -1.7479474853995733e-30], [-1.2169221803318164e-30, 15.484163862048462, -1.9104512965888946e-17], [-3.5567635069728546e-31, -1.9104512965889248e-17, 15.484163862048462]]) forces = [[ 1.25080080e-26 -5.21166998e-27 -1.45926760e-26] [-5.21166998e-27 1.04233400e-27 -1.19868410e-26] [ 1.96740542e-26 1.63841875e-26 8.32849293e-27] [ 1.35503420e-26 1.56350099e-27 9.38100597e-27] [-1.10096528e-26 -7.16604623e-28 -1.11725175e-26] [-1.46578218e-26 -8.85983897e-27 1.19868410e-26] [-4.95108648e-27 9.38100597e-27 3.12700199e-27] [ 4.39734655e-27 -2.41039737e-27 -1.01301835e-26] [-8.85983897e-27 -1.56350099e-27 -1.35503420e-26] [-9.12042247e-28 -1.10747987e-27 -3.08791446e-26] [-1.04233400e-26 -2.08466799e-27 -1.19868410e-26] [ 5.89570167e-27 3.90875249e-28 -4.56021123e-27] [ 1.45926760e-26 -2.08466799e-27 -1.06839235e-26] [-3.97389836e-27 -7.14975976e-27 4.23448186e-27] [ 2.24101809e-26 1.04233400e-27 -7.29633798e-27] [ 7.29633798e-27 -7.29633798e-27 -1.51138429e-26] [-1.29120318e-03 1.73043449e-29 -6.10728000e-30] [ 1.29120318e-03 1.01793237e-30 -8.14338011e-30] [ 1.29120318e-03 1.17059274e-29 1.28508959e-29] [-1.29120318e-03 3.05371007e-29 -1.42505143e-29] [-3.96981660e-29 -1.29120318e-03 1.59309915e-21] [-6.36200331e-30 1.29120318e-03 -1.59309913e-21] [-6.10752724e-30 1.29120318e-03 -1.59309917e-21] [-1.50139869e-29 -1.29120318e-03 1.59309912e-21] [-5.08949181e-30 1.59309914e-21 -1.29120318e-03] [-1.70499266e-29 -1.59309912e-21 1.29120318e-03] [-6.10745542e-30 -1.59309913e-21 1.29120318e-03] [-3.05368322e-30 1.59309912e-21 -1.29120318e-03] [ 1.52686659e-29 -1.29120318e-03 1.59309913e-21] [ 1.22147500e-29 1.29120318e-03 -1.59309913e-21] [ 1.46322727e-29 1.29120318e-03 -1.59309914e-21] [ 3.05372303e-29 -1.29120318e-03 1.59309912e-21] [-1.29120318e-03 -1.17059274e-29 1.78134709e-29] [ 1.29120318e-03 -2.44296750e-29 -3.30833471e-30] [ 1.29120318e-03 -2.03578051e-30 -1.73045187e-29] [-1.29120318e-03 3.75351927e-29 3.13643218e-29] [-8.14326401e-30 -1.59309912e-21 1.29120318e-03] [-1.11332985e-29 1.59309912e-21 -1.29120318e-03] [-2.13759605e-29 1.59309914e-21 -1.29120318e-03] [ 3.56263537e-30 -1.59309913e-21 1.29120318e-03] [-1.29120318e-03 1.42506320e-29 3.05385864e-30] [ 1.29120318e-03 6.10745384e-30 -3.05385864e-30] [-1.70497954e-29 -1.29120318e-03 1.59309915e-21] [-9.28847815e-30 1.29120318e-03 -1.59309911e-21] [-6.36160524e-31 1.59309914e-21 -1.29120318e-03] [ 2.76106243e-29 -1.59309914e-21 1.29120318e-03] [ 1.09425726e-29 -1.29120318e-03 1.59309913e-21] [-1.88313309e-29 1.29120318e-03 -1.59309911e-21] [ 1.29120318e-03 4.83507347e-30 8.14308859e-30] [-1.29120318e-03 3.74715737e-29 -6.34732594e-32] [ 1.39962137e-29 1.59309913e-21 -1.29120318e-03] [ 8.14320469e-30 -1.59309913e-21 1.29120318e-03] [-1.29120318e-03 -2.80758025e-35 2.13761359e-29] [ 1.29120318e-03 8.14326242e-30 2.23937487e-29] [-1.01477471e-34 1.29120318e-03 -1.59309915e-21] [ 2.03591006e-30 -1.29120318e-03 1.59309912e-21] [ 1.29120318e-03 7.60250077e-30 -2.28155162e-29] [-1.29120318e-03 -1.78136059e-30 -4.34834533e-29] [ 1.45051065e-29 -1.59309913e-21 1.29120318e-03] [ 1.52688610e-30 1.59309913e-21 -1.29120318e-03] [ 5.59857509e-30 -1.29120318e-03 1.59309912e-21] [ 1.24692261e-29 1.29120318e-03 -1.59309913e-21] [-1.73043433e-29 1.59309912e-21 -1.29120318e-03] [ 4.32606359e-30 -1.59309915e-21 1.29120318e-03] [ 4.48643432e-06 4.48643432e-06 4.48643432e-06] [-4.48643432e-06 -4.48643432e-06 4.48643432e-06] [-4.48643432e-06 4.48643432e-06 -4.48643432e-06] [ 4.48643432e-06 -4.48643432e-06 -4.48643432e-06] [ 4.48643432e-06 4.48643432e-06 -4.48643432e-06] [-4.48643432e-06 -4.48643432e-06 -4.48643432e-06] [ 4.48643432e-06 -4.48643432e-06 4.48643432e-06] [-4.48643432e-06 4.48643432e-06 4.48643432e-06] [ 4.48643432e-06 4.48643432e-06 -4.48643432e-06] [ 4.48643432e-06 -4.48643432e-06 4.48643432e-06] [-4.48643432e-06 4.48643432e-06 4.48643432e-06] [-4.48643432e-06 -4.48643432e-06 4.48643432e-06] [-4.48643432e-06 4.48643432e-06 -4.48643432e-06] [ 4.48643432e-06 -4.48643432e-06 -4.48643432e-06] [ 4.48643432e-06 4.48643432e-06 4.48643432e-06] [-4.48643432e-06 -4.48643432e-06 4.48643432e-06] [-4.48643432e-06 4.48643432e-06 -4.48643432e-06] [ 4.48643432e-06 4.48643432e-06 -4.48643432e-06] [-4.48643432e-06 -4.48643432e-06 -4.48643432e-06] [ 4.48643432e-06 -4.48643432e-06 4.48643432e-06] [ 4.48643432e-06 4.48643432e-06 -4.48643432e-06] [ 4.48643432e-06 -4.48643432e-06 4.48643432e-06] [-4.48643432e-06 -4.48643432e-06 4.48643432e-06] [-4.48643432e-06 4.48643432e-06 -4.48643432e-06] [ 4.48643432e-06 4.48643432e-06 4.48643432e-06] [ 4.48643432e-06 -4.48643432e-06 -4.48643432e-06] [-4.48643432e-06 -4.48643432e-06 -4.48643432e-06] [-4.48643432e-06 4.48643432e-06 4.48643432e-06] [-4.48643432e-06 4.48643432e-06 4.48643432e-06] [ 4.48643432e-06 -4.48643432e-06 -4.48643432e-06] [ 4.48643432e-06 4.48643432e-06 4.48643432e-06] [-4.48643432e-06 -4.48643432e-06 -4.48643432e-06]] stress = [-9.87608166e-06 -9.87608166e-06 -9.87608166e-06 1.88076455e-21 1.75478391e-32 -9.86781626e-49] energy per atom = -6.284595302724518 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0