element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_g3i6j_4j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.8405', '0.72639261', '0.41057828', '78.437', '0.37265757', '0.5328172', '0.23191263', '0.34443548', '0.45729557', '0.7751963', '0.85427212', '0.43712543', '0.85701395', '0.33642078', '0.57549791', '0.81489625', '0.23453146', '0.32022452', '0.82043186', '0.5795566', '0.70982395', '0.86790756', '0.080947295', '0.30775191', '0.86123763', '0.25043833', '0.3202905', '0.31728785', '0.82179489', '0.51139157', '0.88646785', '0.2002996', '0.3520987', '0.88485661', '0.40507633', '0.7492024', '0.88674477', '0.87640084', '0.66119978', '0.79683108', '0.22773678'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.37265757 0. ] [0.4671828 0. 0.76808737] [0.65556452 0. 0.54270443] [0.2248037 0. 0.14572788] [0.56287457 0.85701395 0.66357922] [0.42450209 0.81489625 0.76546854] [0.67977548 0.82043186 0.4204434 ] [0.29017605 0.86790756 0.91905271] [0.69224809 0.86123763 0.74956167] [0.6797095 0.31728785 0.17820511] [0.48860843 0.88646785 0.7997004 ] [0.6479013 0.88485661 0.59492367] [0.2507976 0.88674477 0.12359916] [0.33880022 0.79683108 0.77226322]] spacegroup = 12 cell = [[18.8405, 0, 0], [0, 13.6856, 0], [1.550544596244, 0, 7.5785072214163]] ========================================= Step Time Energy fmax BFGS: 0 19:40:26 -1308.436653 1.7344 BFGS: 1 19:40:26 -1309.756716 0.7327 BFGS: 2 19:40:27 -1310.171524 0.4367 BFGS: 3 19:40:27 -1310.315568 0.4049 BFGS: 4 19:40:28 -1310.372214 0.2584 BFGS: 5 19:40:28 -1310.390250 0.2740 BFGS: 6 19:40:28 -1310.402831 0.2783 BFGS: 7 19:40:28 -1310.416439 0.2778 BFGS: 8 19:40:29 -1310.429943 0.2707 BFGS: 9 19:40:29 -1310.449575 0.2593 BFGS: 10 19:40:30 -1310.473369 0.2417 BFGS: 11 19:40:30 -1310.497405 0.2233 BFGS: 12 19:40:30 -1310.521687 0.2034 BFGS: 13 19:40:30 -1310.540625 0.1827 BFGS: 14 19:40:30 -1310.559121 0.1722 BFGS: 15 19:40:31 -1310.573242 0.1399 BFGS: 16 19:40:31 -1310.585853 0.1189 BFGS: 17 19:40:31 -1310.593712 0.1088 BFGS: 18 19:40:32 -1310.600782 0.1048 BFGS: 19 19:40:32 -1310.607422 0.1081 BFGS: 20 19:40:33 -1310.613818 0.1159 BFGS: 21 19:40:33 -1310.621625 0.1076 BFGS: 22 19:40:34 -1310.631078 0.1058 BFGS: 23 19:40:34 -1310.641015 0.1127 BFGS: 24 19:40:34 -1310.648781 0.1177 BFGS: 25 19:40:34 -1310.659643 0.1193 BFGS: 26 19:40:34 -1310.670384 0.1410 BFGS: 27 19:40:34 -1310.678296 0.1587 BFGS: 28 19:40:35 -1310.688364 0.1663 BFGS: 29 19:40:35 -1310.697967 0.1619 BFGS: 30 19:40:35 -1310.705675 0.1439 BFGS: 31 19:40:35 -1310.711964 0.1101 BFGS: 32 19:40:35 -1310.719642 0.0994 BFGS: 33 19:40:36 -1310.729983 0.1100 BFGS: 34 19:40:36 -1310.736822 0.0943 BFGS: 35 19:40:36 -1310.742279 0.0782 BFGS: 36 19:40:36 -1310.741804 0.0571 BFGS: 37 19:40:36 -1310.743950 0.0513 BFGS: 38 19:40:36 -1310.742897 0.0464 BFGS: 39 19:40:36 -1310.744377 0.0468 BFGS: 40 19:40:36 -1310.746004 0.0453 BFGS: 41 19:40:36 -1310.748141 0.0421 BFGS: 42 19:40:37 -1310.750183 0.0387 BFGS: 43 19:40:37 -1310.751881 0.0417 BFGS: 44 19:40:37 -1310.753350 0.0502 BFGS: 45 19:40:38 -1310.755012 0.0482 BFGS: 46 19:40:38 -1310.756148 0.0372 BFGS: 47 19:40:38 -1310.758170 0.0454 BFGS: 48 19:40:39 -1310.759562 0.0471 BFGS: 49 19:40:39 -1310.763257 0.0382 BFGS: 50 19:40:39 -1310.764004 0.0302 BFGS: 51 19:40:40 -1310.764715 0.0288 BFGS: 52 19:40:40 -1310.765401 0.0297 BFGS: 53 19:40:40 -1310.765990 0.0322 BFGS: 54 19:40:40 -1310.766607 0.0346 BFGS: 55 19:40:41 -1310.766476 0.0360 BFGS: 56 19:40:41 -1310.766992 0.0364 BFGS: 57 19:40:41 -1310.767508 0.0358 BFGS: 58 19:40:41 -1310.768116 0.0346 BFGS: 59 19:40:42 -1310.768807 0.0332 BFGS: 60 19:40:42 -1310.769698 0.0318 BFGS: 61 19:40:42 -1310.769851 0.0316 BFGS: 62 19:40:43 -1310.770698 0.0399 BFGS: 63 19:40:43 -1310.771836 0.0404 BFGS: 64 19:40:43 -1310.773106 0.0350 BFGS: 65 19:40:43 -1310.775907 0.0476 BFGS: 66 19:40:44 -1310.779026 0.0561 BFGS: 67 19:40:44 -1310.782542 0.0580 BFGS: 68 19:40:44 -1310.785984 0.0572 BFGS: 69 19:40:44 -1310.789607 0.0657 BFGS: 70 19:40:45 -1310.793128 0.0700 BFGS: 71 19:40:45 -1310.797904 0.0705 BFGS: 72 19:40:45 -1310.802007 0.0680 BFGS: 73 19:40:45 -1310.805265 0.0627 BFGS: 74 19:40:45 -1310.807727 0.0549 BFGS: 75 19:40:46 -1310.810787 0.0447 BFGS: 76 19:40:46 -1310.812507 0.0337 BFGS: 77 19:40:46 -1310.813914 0.0318 BFGS: 78 19:40:46 -1310.816255 0.0320 BFGS: 79 19:40:47 -1310.816319 0.0320 BFGS: 80 19:40:47 -1310.816823 0.0315 BFGS: 81 19:40:47 -1310.817652 0.0305 BFGS: 82 19:40:48 -1310.818447 0.0294 BFGS: 83 19:40:48 -1310.819512 0.0310 BFGS: 84 19:40:48 -1310.820836 0.0352 BFGS: 85 19:40:48 -1310.822217 0.0303 BFGS: 86 19:40:49 -1310.823053 0.0230 BFGS: 87 19:40:49 -1310.826351 0.0197 BFGS: 88 19:40:49 -1310.826685 0.0192 BFGS: 89 19:40:50 -1310.826943 0.0186 BFGS: 90 19:40:50 -1310.827824 0.0190 BFGS: 91 19:40:51 -1310.828062 0.0202 BFGS: 92 19:40:51 -1310.825009 0.0185 BFGS: 93 19:40:51 -1310.825402 0.0167 BFGS: 94 19:40:52 -1310.829136 0.0175 BFGS: 95 19:40:52 -1310.829431 0.0169 BFGS: 96 19:40:52 -1310.830581 0.0193 BFGS: 97 19:40:53 -1310.832635 0.0230 BFGS: 98 19:40:53 -1310.833172 0.0241 BFGS: 99 19:40:54 -1310.833762 0.0288 BFGS: 100 19:40:54 -1310.834302 0.0280 BFGS: 101 19:40:54 -1310.834669 0.0192 BFGS: 102 19:40:55 -1310.834938 0.0172 BFGS: 103 19:40:55 -1310.835165 0.0139 BFGS: 104 19:40:55 -1310.835323 0.0127 BFGS: 105 19:40:56 -1310.835397 0.0122 BFGS: 106 19:40:56 -1310.835520 0.0128 BFGS: 107 19:40:57 -1310.835578 0.0126 BFGS: 108 19:40:57 -1310.835675 0.0134 BFGS: 109 19:40:57 -1310.835800 0.0156 BFGS: 110 19:40:58 -1310.835971 0.0201 BFGS: 111 19:40:58 -1310.836364 0.0227 BFGS: 112 19:40:59 -1310.836715 0.0190 BFGS: 113 19:40:59 -1310.836910 0.0109 BFGS: 114 19:40:59 -1310.836984 0.0073 BFGS: 115 19:40:59 -1310.836997 0.0079 BFGS: 116 19:40:59 -1310.837007 0.0080 BFGS: 117 19:40:59 -1310.837077 0.0077 BFGS: 118 19:40:59 -1310.837074 0.0073 BFGS: 119 19:40:59 -1310.837044 0.0067 BFGS: 120 19:40:59 -1310.837071 0.0056 BFGS: 121 19:41:00 -1310.837185 0.0059 BFGS: 122 19:41:00 -1310.837366 0.0081 BFGS: 123 19:41:01 -1310.837613 0.0085 BFGS: 124 19:41:01 -1310.838391 0.0068 BFGS: 125 19:41:01 -1310.838423 0.0039 BFGS: 126 19:41:02 -1310.838398 0.0026 BFGS: 127 19:41:02 -1310.838429 0.0026 BFGS: 128 19:41:02 -1310.838442 0.0025 BFGS: 129 19:41:02 -1310.838438 0.0023 BFGS: 130 19:41:03 -1310.838452 0.0020 BFGS: 131 19:41:03 -1310.838445 0.0022 BFGS: 132 19:41:04 -1310.838427 0.0028 BFGS: 133 19:41:04 -1310.838426 0.0031 BFGS: 134 19:41:05 -1310.838435 0.0025 BFGS: 135 19:41:05 -1310.838424 0.0012 BFGS: 136 19:41:06 -1310.838476 0.0003 BFGS: 137 19:41:06 -1310.838458 0.0003 BFGS: 138 19:41:07 -1310.838460 0.0003 BFGS: 139 19:41:07 -1310.838461 0.0003 BFGS: 140 19:41:08 -1310.838451 0.0003 BFGS: 141 19:41:08 -1310.838464 0.0003 BFGS: 142 19:41:09 -1310.838443 0.0003 BFGS: 143 19:41:09 -1310.838450 0.0004 BFGS: 144 19:41:09 -1310.838443 0.0006 BFGS: 145 19:41:10 -1310.839154 0.0008 BFGS: 146 19:41:10 -1310.839162 0.0007 BFGS: 147 19:41:11 -1310.839173 0.0004 BFGS: 148 19:41:11 -1310.839158 0.0000 BFGS: 149 19:41:11 -1310.839171 0.0000 BFGS: 150 19:41:11 -1310.839169 0.0000 BFGS: 151 19:41:11 -1310.839181 0.0000 BFGS: 152 19:41:11 -1310.839175 0.0000 BFGS: 153 19:41:12 -1310.839172 0.0000 BFGS: 154 19:41:12 -1310.839182 0.0000 BFGS: 155 19:41:12 -1310.839183 0.0000 BFGS: 156 19:41:13 -1310.839178 0.0000 BFGS: 157 19:41:13 -1310.839173 0.0000 BFGS: 158 19:41:14 -1310.839177 0.0000 BFGS: 159 19:41:14 -1310.839170 0.0000 BFGS: 160 19:41:14 -1310.839168 0.0000 BFGS: 161 19:41:15 -1310.839162 0.0000 BFGS: 162 19:41:15 -1310.839173 0.0000 BFGS: 163 19:41:16 -1310.839171 0.0000 BFGS: 164 19:41:16 -1310.839174 0.0000 BFGS: 165 19:41:17 -1310.839181 0.0000 BFGS: 166 19:41:17 -1310.839169 0.0000 BFGS: 167 19:41:17 -1310.839176 0.0000 BFGS: 168 19:41:18 -1310.839159 0.0000 BFGS: 169 19:41:18 -1310.839178 0.0000 BFGS: 170 19:41:18 -1310.839164 0.0000 BFGS: 171 19:41:18 -1310.839181 0.0000 BFGS: 172 19:41:19 -1310.839177 0.0000 BFGS: 173 19:41:19 -1310.839177 0.0000 BFGS: 174 19:41:19 -1310.839178 0.0000 BFGS: 175 19:41:19 -1310.839179 0.0000 BFGS: 176 19:41:20 -1310.839179 0.0000 BFGS: 177 19:41:20 -1310.839172 0.0000 BFGS: 178 19:41:20 -1310.839181 0.0000 BFGS: 179 19:41:21 -1310.839182 0.0000 BFGS: 180 19:41:22 -1310.839173 0.0000 BFGS: 181 19:41:22 -1310.839178 0.0000 BFGS: 182 19:41:22 -1310.839173 0.0000 BFGS: 183 19:41:22 -1310.839181 0.0000 BFGS: 184 19:41:23 -1310.839172 0.0000 BFGS: 185 19:41:23 -1310.839175 0.0000 BFGS: 186 19:41:23 -1310.839173 0.0000 BFGS: 187 19:41:23 -1310.839174 0.0000 BFGS: 188 19:41:24 -1310.839174 0.0000 BFGS: 189 19:41:24 -1310.839178 0.0000 BFGS: 190 19:41:24 -1310.839176 0.0000 BFGS: 191 19:41:25 -1310.839181 0.0000 BFGS: 192 19:41:25 -1310.839179 0.0000 BFGS: 193 19:41:26 -1310.839173 0.0000 BFGS: 194 19:41:26 -1310.839174 0.0000 BFGS: 195 19:41:26 -1310.839178 0.0000 BFGS: 196 19:41:26 -1310.839170 0.0000 BFGS: 197 19:41:26 -1310.839174 0.0000 BFGS: 198 19:41:27 -1310.839176 0.0000 BFGS: 199 19:41:28 -1310.839182 0.0000 BFGS: 200 19:41:28 -1310.839169 0.0000 BFGS: 201 19:41:28 -1310.839171 0.0000 BFGS: 202 19:41:29 -1310.839182 0.0000 BFGS: 203 19:41:29 -1310.839179 0.0000 BFGS: 204 19:41:30 -1310.839171 0.0000 BFGS: 205 19:41:30 -1310.839172 0.0000 BFGS: 206 19:41:31 -1310.839182 0.0000 BFGS: 207 19:41:31 -1310.839180 0.0000 BFGS: 208 19:41:32 -1310.839172 0.0000 BFGS: 209 19:41:32 -1310.839172 0.0000 BFGS: 210 19:41:33 -1310.839180 0.0000 BFGS: 211 19:41:33 -1310.839176 0.0000 BFGS: 212 19:41:34 -1310.839175 0.0000 BFGS: 213 19:41:34 -1310.839175 0.0000 BFGS: 214 19:41:34 -1310.839181 0.0000 BFGS: 215 19:41:34 -1310.839170 0.0000 BFGS: 216 19:41:35 -1310.839170 0.0000 BFGS: 217 19:41:35 -1310.839183 0.0000 BFGS: 218 19:41:35 -1310.839177 0.0000 BFGS: 219 19:41:35 -1310.839177 0.0000 BFGS: 220 19:41:35 -1310.839175 0.0000 BFGS: 221 19:41:35 -1310.839174 0.0000 BFGS: 222 19:41:35 -1310.839174 0.0000 BFGS: 223 19:41:35 -1310.839178 0.0000 BFGS: 224 19:41:36 -1310.839174 0.0000 BFGS: 225 19:41:36 -1310.839172 0.0000 BFGS: 226 19:41:37 -1310.839178 0.0000 BFGS: 227 19:41:37 -1310.839173 0.0000 BFGS: 228 19:41:37 -1310.839174 0.0000 BFGS: 229 19:41:37 -1310.839180 0.0000 BFGS: 230 19:41:38 -1310.839174 0.0000 BFGS: 231 19:41:38 -1310.839172 0.0000 BFGS: 232 19:41:38 -1310.839179 0.0000 BFGS: 233 19:41:39 -1310.839174 0.0000 BFGS: 234 19:41:39 -1310.839179 0.0000 BFGS: 235 19:41:39 -1310.839174 0.0000 BFGS: 236 19:41:40 -1310.839175 0.0000 BFGS: 237 19:41:40 -1310.839177 0.0000 BFGS: 238 19:41:40 -1310.839172 0.0000 BFGS: 239 19:41:41 -1310.839174 0.0000 BFGS: 240 19:41:41 -1310.839176 0.0000 BFGS: 241 19:41:42 -1310.839179 0.0000 BFGS: 242 19:41:42 -1310.839174 0.0000 BFGS: 243 19:41:42 -1310.839178 0.0000 BFGS: 244 19:41:42 -1310.839173 0.0000 BFGS: 245 19:41:42 -1310.839180 0.0000 BFGS: 246 19:41:42 -1310.839174 0.0000 BFGS: 247 19:41:42 -1310.839174 0.0000 BFGS: 248 19:41:43 -1310.839176 0.0000 BFGS: 249 19:41:43 -1310.839175 0.0000 BFGS: 250 19:41:43 -1310.839180 0.0000 BFGS: 251 19:41:43 -1310.839175 0.0000 BFGS: 252 19:41:43 -1310.839174 0.0000 BFGS: 253 19:41:44 -1310.839174 0.0000 BFGS: 254 19:41:44 -1310.839178 0.0000 BFGS: 255 19:41:45 -1310.839177 0.0000 BFGS: 256 19:41:45 -1310.839175 0.0000 BFGS: 257 19:41:46 -1310.839173 0.0000 BFGS: 258 19:41:46 -1310.839179 0.0000 BFGS: 259 19:41:46 -1310.839175 0.0000 BFGS: 260 19:41:47 -1310.839178 0.0000 BFGS: 261 19:41:47 -1310.839176 0.0000 BFGS: 262 19:41:47 -1310.839174 0.0000 BFGS: 263 19:41:47 -1310.839180 0.0000 BFGS: 264 19:41:47 -1310.839174 0.0000 BFGS: 265 19:41:48 -1310.839178 0.0000 BFGS: 266 19:41:48 -1310.839173 0.0000 BFGS: 267 19:41:48 -1310.839179 0.0000 BFGS: 268 19:41:49 -1310.839170 0.0000 BFGS: 269 19:41:49 -1310.839179 0.0000 BFGS: 270 19:41:50 -1310.839176 0.0000 BFGS: 271 19:41:50 -1310.839175 0.0000 BFGS: 272 19:41:50 -1310.839176 0.0000 BFGS: 273 19:41:50 -1310.839175 0.0000 BFGS: 274 19:41:50 -1310.839177 0.0000 BFGS: 275 19:41:51 -1310.839173 0.0000 BFGS: 276 19:41:51 -1310.839177 0.0000 BFGS: 277 19:41:51 -1310.839175 0.0000 BFGS: 278 19:41:52 -1310.839177 0.0000 BFGS: 279 19:41:52 -1310.839174 0.0000 BFGS: 280 19:41:52 -1310.839178 0.0000 BFGS: 281 19:41:53 -1310.839176 0.0000 BFGS: 282 19:41:53 -1310.839178 0.0000 BFGS: 283 19:41:54 -1310.839174 0.0000 BFGS: 284 19:41:54 -1310.839179 0.0000 BFGS: 285 19:41:55 -1310.839173 0.0000 BFGS: 286 19:41:56 -1310.839179 0.0000 BFGS: 287 19:41:56 -1310.839168 0.0000 BFGS: 288 19:41:57 -1310.839179 0.0000 BFGS: 289 19:41:57 -1310.839176 0.0000 BFGS: 290 19:41:57 -1310.839180 0.0000 BFGS: 291 19:41:57 -1310.839172 0.0000 BFGS: 292 19:41:57 -1310.839179 0.0000 BFGS: 293 19:41:57 -1310.839172 0.0000 BFGS: 294 19:41:57 -1310.839178 0.0000 BFGS: 295 19:41:57 -1310.839175 0.0000 BFGS: 296 19:41:57 -1310.839173 0.0000 BFGS: 297 19:41:58 -1310.839179 0.0000 BFGS: 298 19:41:58 -1310.839174 0.0000 BFGS: 299 19:41:58 -1310.839177 0.0000 BFGS: 300 19:41:58 -1310.839174 0.0000 BFGS: 301 19:41:59 -1310.839179 0.0000 BFGS: 302 19:41:59 -1310.839168 0.0000 BFGS: 303 19:41:59 -1310.839182 0.0000 BFGS: 304 19:41:59 -1310.839174 0.0000 BFGS: 305 19:42:00 -1310.839176 0.0000 BFGS: 306 19:42:00 -1310.839173 0.0000 BFGS: 307 19:42:00 -1310.839180 0.0000 BFGS: 308 19:42:01 -1310.839172 0.0000 BFGS: 309 19:42:01 -1310.839178 0.0000 BFGS: 310 19:42:02 -1310.839177 0.0000 BFGS: 311 19:42:02 -1310.839175 0.0000 BFGS: 312 19:42:03 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20:35:35 -1310.839172 0.0000 BFGS: 9831 20:35:35 -1310.839181 0.0000 BFGS: 9832 20:35:36 -1310.839171 0.0000 BFGS: 9833 20:35:36 -1310.839173 0.0000 BFGS: 9834 20:35:36 -1310.839179 0.0000 BFGS: 9835 20:35:36 -1310.839174 0.0000 BFGS: 9836 20:35:36 -1310.839173 0.0000 BFGS: 9837 20:35:36 -1310.839180 0.0000 BFGS: 9838 20:35:36 -1310.839172 0.0000 BFGS: 9839 20:35:36 -1310.839179 0.0000 BFGS: 9840 20:35:36 -1310.839175 0.0000 BFGS: 9841 20:35:37 -1310.839176 0.0000 BFGS: 9842 20:35:37 -1310.839171 0.0000 BFGS: 9843 20:35:37 -1310.839181 0.0000 BFGS: 9844 20:35:38 -1310.839174 0.0000 BFGS: 9845 20:35:38 -1310.839178 0.0000 BFGS: 9846 20:35:38 -1310.839173 0.0000 BFGS: 9847 20:35:38 -1310.839179 0.0000 BFGS: 9848 20:35:38 -1310.839171 0.0000 BFGS: 9849 20:35:39 -1310.839174 0.0000 BFGS: 9850 20:35:39 -1310.839180 0.0000 BFGS: 9851 20:35:39 -1310.839174 0.0000 BFGS: 9852 20:35:40 -1310.839176 0.0000 BFGS: 9853 20:35:40 -1310.839175 0.0000 BFGS: 9854 20:35:40 -1310.839177 0.0000 BFGS: 9855 20:35:40 -1310.839173 0.0000 BFGS: 9856 20:35:40 -1310.839182 0.0000 BFGS: 9857 20:35:41 -1310.839170 0.0000 BFGS: 9858 20:35:41 -1310.839176 0.0000 BFGS: 9859 20:35:41 -1310.839177 0.0000 BFGS: 9860 20:35:41 -1310.839174 0.0000 BFGS: 9861 20:35:41 -1310.839176 0.0000 BFGS: 9862 20:35:41 -1310.839174 0.0000 BFGS: 9863 20:35:42 -1310.839179 0.0000 BFGS: 9864 20:35:42 -1310.839173 0.0000 BFGS: 9865 20:35:42 -1310.839178 0.0000 BFGS: 9866 20:35:42 -1310.839174 0.0000 BFGS: 9867 20:35:42 -1310.839175 0.0000 BFGS: 9868 20:35:42 -1310.839176 0.0000 BFGS: 9869 20:35:43 -1310.839174 0.0000 BFGS: 9870 20:35:43 -1310.839177 0.0000 BFGS: 9871 20:35:43 -1310.839175 0.0000 BFGS: 9872 20:35:43 -1310.839179 0.0000 BFGS: 9873 20:35:43 -1310.839175 0.0000 BFGS: 9874 20:35:43 -1310.839173 0.0000 BFGS: 9875 20:35:44 -1310.839177 0.0000 BFGS: 9876 20:35:44 -1310.839179 0.0000 BFGS: 9877 20:35:44 -1310.839172 0.0000 BFGS: 9878 20:35:44 -1310.839179 0.0000 BFGS: 9879 20:35:44 -1310.839173 0.0000 BFGS: 9880 20:35:44 -1310.839177 0.0000 BFGS: 9881 20:35:45 -1310.839174 0.0000 BFGS: 9882 20:35:45 -1310.839175 0.0000 BFGS: 9883 20:35:45 -1310.839178 0.0000 BFGS: 9884 20:35:45 -1310.839172 0.0000 BFGS: 9885 20:35:45 -1310.839178 0.0000 BFGS: 9886 20:35:45 -1310.839175 0.0000 BFGS: 9887 20:35:46 -1310.839176 0.0000 BFGS: 9888 20:35:46 -1310.839174 0.0000 BFGS: 9889 20:35:46 -1310.839179 0.0000 BFGS: 9890 20:35:46 -1310.839173 0.0000 BFGS: 9891 20:35:46 -1310.839180 0.0000 BFGS: 9892 20:35:46 -1310.839170 0.0000 BFGS: 9893 20:35:47 -1310.839175 0.0000 BFGS: 9894 20:35:47 -1310.839180 0.0000 BFGS: 9895 20:35:47 -1310.839172 0.0000 BFGS: 9896 20:35:48 -1310.839179 0.0000 BFGS: 9897 20:35:48 -1310.839174 0.0000 BFGS: 9898 20:35:48 -1310.839175 0.0000 BFGS: 9899 20:35:48 -1310.839176 0.0000 BFGS: 9900 20:35:48 -1310.839180 0.0000 BFGS: 9901 20:35:48 -1310.839173 0.0000 BFGS: 9902 20:35:48 -1310.839174 0.0000 BFGS: 9903 20:35:49 -1310.839176 0.0000 BFGS: 9904 20:35:49 -1310.839174 0.0000 BFGS: 9905 20:35:49 -1310.839179 0.0000 BFGS: 9906 20:35:49 -1310.839173 0.0000 BFGS: 9907 20:35:50 -1310.839178 0.0000 BFGS: 9908 20:35:50 -1310.839172 0.0000 BFGS: 9909 20:35:50 -1310.839178 0.0000 BFGS: 9910 20:35:50 -1310.839175 0.0000 BFGS: 9911 20:35:51 -1310.839173 0.0000 BFGS: 9912 20:35:51 -1310.839176 0.0000 BFGS: 9913 20:35:51 -1310.839175 0.0000 BFGS: 9914 20:35:52 -1310.839175 0.0000 BFGS: 9915 20:35:52 -1310.839176 0.0000 BFGS: 9916 20:35:52 -1310.839179 0.0000 BFGS: 9917 20:35:52 -1310.839172 0.0000 BFGS: 9918 20:35:53 -1310.839180 0.0000 BFGS: 9919 20:35:53 -1310.839172 0.0000 BFGS: 9920 20:35:54 -1310.839174 0.0000 BFGS: 9921 20:35:54 -1310.839177 0.0000 BFGS: 9922 20:35:54 -1310.839174 0.0000 BFGS: 9923 20:35:54 -1310.839180 0.0000 BFGS: 9924 20:35:55 -1310.839174 0.0000 BFGS: 9925 20:35:56 -1310.839177 0.0000 BFGS: 9926 20:35:56 -1310.839172 0.0000 BFGS: 9927 20:35:56 -1310.839178 0.0000 BFGS: 9928 20:35:57 -1310.839172 0.0000 BFGS: 9929 20:35:57 -1310.839176 0.0000 BFGS: 9930 20:35:57 -1310.839178 0.0000 BFGS: 9931 20:35:57 -1310.839172 0.0000 BFGS: 9932 20:35:58 -1310.839180 0.0000 BFGS: 9933 20:35:58 -1310.839173 0.0000 BFGS: 9934 20:35:59 -1310.839175 0.0000 BFGS: 9935 20:35:59 -1310.839175 0.0000 BFGS: 9936 20:35:59 -1310.839179 0.0000 BFGS: 9937 20:35:59 -1310.839171 0.0000 BFGS: 9938 20:36:00 -1310.839178 0.0000 BFGS: 9939 20:36:00 -1310.839176 0.0000 BFGS: 9940 20:36:00 -1310.839172 0.0000 BFGS: 9941 20:36:00 -1310.839178 0.0000 BFGS: 9942 20:36:00 -1310.839172 0.0000 BFGS: 9943 20:36:01 -1310.839182 0.0000 BFGS: 9944 20:36:01 -1310.839172 0.0000 BFGS: 9945 20:36:01 -1310.839178 0.0000 BFGS: 9946 20:36:01 -1310.839175 0.0000 BFGS: 9947 20:36:02 -1310.839178 0.0000 BFGS: 9948 20:36:02 -1310.839172 0.0000 BFGS: 9949 20:36:02 -1310.839180 0.0000 BFGS: 9950 20:36:02 -1310.839171 0.0000 BFGS: 9951 20:36:02 -1310.839174 0.0000 BFGS: 9952 20:36:03 -1310.839179 0.0000 BFGS: 9953 20:36:03 -1310.839175 0.0000 BFGS: 9954 20:36:03 -1310.839176 0.0000 BFGS: 9955 20:36:03 -1310.839175 0.0000 BFGS: 9956 20:36:04 -1310.839179 0.0000 BFGS: 9957 20:36:04 -1310.839171 0.0000 BFGS: 9958 20:36:04 -1310.839180 0.0000 BFGS: 9959 20:36:04 -1310.839173 0.0000 BFGS: 9960 20:36:05 -1310.839174 0.0000 BFGS: 9961 20:36:05 -1310.839177 0.0000 BFGS: 9962 20:36:05 -1310.839175 0.0000 BFGS: 9963 20:36:05 -1310.839176 0.0000 BFGS: 9964 20:36:06 -1310.839174 0.0000 BFGS: 9965 20:36:06 -1310.839178 0.0000 BFGS: 9966 20:36:06 -1310.839174 0.0000 BFGS: 9967 20:36:07 -1310.839178 0.0000 BFGS: 9968 20:36:07 -1310.839175 0.0000 BFGS: 9969 20:36:07 -1310.839174 0.0000 BFGS: 9970 20:36:07 -1310.839176 0.0000 BFGS: 9971 20:36:07 -1310.839175 0.0000 BFGS: 9972 20:36:08 -1310.839180 0.0000 BFGS: 9973 20:36:08 -1310.839171 0.0000 BFGS: 9974 20:36:08 -1310.839180 0.0000 BFGS: 9975 20:36:08 -1310.839172 0.0000 BFGS: 9976 20:36:08 -1310.839178 0.0000 BFGS: 9977 20:36:08 -1310.839173 0.0000 BFGS: 9978 20:36:08 -1310.839175 0.0000 BFGS: 9979 20:36:09 -1310.839176 0.0000 BFGS: 9980 20:36:09 -1310.839176 0.0000 BFGS: 9981 20:36:09 -1310.839180 0.0000 BFGS: 9982 20:36:09 -1310.839174 0.0000 BFGS: 9983 20:36:09 -1310.839176 0.0000 BFGS: 9984 20:36:10 -1310.839172 0.0000 BFGS: 9985 20:36:10 -1310.839175 0.0000 BFGS: 9986 20:36:10 -1310.839177 0.0000 BFGS: 9987 20:36:10 -1310.839178 0.0000 BFGS: 9988 20:36:10 -1310.839172 0.0000 BFGS: 9989 20:36:10 -1310.839178 0.0000 BFGS: 9990 20:36:10 -1310.839174 0.0000 BFGS: 9991 20:36:11 -1310.839176 0.0000 BFGS: 9992 20:36:11 -1310.839174 0.0000 BFGS: 9993 20:36:11 -1310.839174 0.0000 BFGS: 9994 20:36:11 -1310.839179 0.0000 BFGS: 9995 20:36:12 -1310.839176 0.0000 BFGS: 9996 20:36:12 -1310.839172 0.0000 BFGS: 9997 20:36:12 -1310.839177 0.0000 BFGS: 9998 20:36:12 -1310.839175 0.0000 BFGS: 9999 20:36:12 -1310.839177 0.0000 BFGS: 10000 20:36:13 -1310.839175 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.8536204247603414e-07 eV/Angstrom Maximum stress component: 2.1151931940756007e-09 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 = [[1.15014870e-35 3.81387581e-01 0.00000000e+00] [5.00000000e-01 8.81387581e-01 0.00000000e+00] [0.00000000e+00 6.18612419e-01 0.00000000e+00] [5.00000000e-01 1.18612419e-01 0.00000000e+00] [4.61634407e-01 7.57863101e-34 7.71187125e-01] [5.38365593e-01 0.00000000e+00 2.28812875e-01] [9.61634407e-01 5.00000000e-01 7.71187125e-01] [3.83655928e-02 5.00000000e-01 2.28812875e-01] [6.53687738e-01 4.40938532e-34 5.50819839e-01] [3.46312262e-01 0.00000000e+00 4.49180161e-01] [1.53687738e-01 5.00000000e-01 5.50819839e-01] [8.46312262e-01 5.00000000e-01 4.49180161e-01] [2.30352556e-01 4.65052358e-35 1.20859924e-01] [7.69647444e-01 0.00000000e+00 8.79140076e-01] [7.30352556e-01 5.00000000e-01 1.20859924e-01] [2.69647444e-01 5.00000000e-01 8.79140076e-01] [5.59151664e-01 8.67671370e-01 6.68085029e-01] [4.40848336e-01 8.67671370e-01 3.31914971e-01] [5.91516636e-02 3.67671370e-01 6.68085029e-01] [9.40848336e-01 3.67671370e-01 3.31914971e-01] [4.40848336e-01 1.32328630e-01 3.31914971e-01] [5.59151664e-01 1.32328630e-01 6.68085029e-01] [9.40848336e-01 6.32328630e-01 3.31914971e-01] [5.91516636e-02 6.32328630e-01 6.68085029e-01] [4.18851475e-01 8.18447905e-01 7.75380751e-01] [5.81148525e-01 8.18447905e-01 2.24619249e-01] [9.18851475e-01 3.18447905e-01 7.75380751e-01] [8.11485253e-02 3.18447905e-01 2.24619249e-01] [5.81148525e-01 1.81552095e-01 2.24619249e-01] [4.18851475e-01 1.81552095e-01 7.75380751e-01] [8.11485253e-02 6.81552095e-01 2.24619249e-01] [9.18851475e-01 6.81552095e-01 7.75380751e-01] [6.75530598e-01 8.21187002e-01 4.34682676e-01] [3.24469402e-01 8.21187002e-01 5.65317324e-01] [1.75530598e-01 3.21187002e-01 4.34682676e-01] [8.24469402e-01 3.21187002e-01 5.65317324e-01] [3.24469402e-01 1.78812998e-01 5.65317324e-01] [6.75530598e-01 1.78812998e-01 4.34682676e-01] [8.24469402e-01 6.78812998e-01 5.65317324e-01] [1.75530598e-01 6.78812998e-01 4.34682676e-01] [2.84114410e-01 8.57323718e-01 9.09910332e-01] [7.15885590e-01 8.57323718e-01 9.00896683e-02] [7.84114410e-01 3.57323718e-01 9.09910332e-01] [2.15885590e-01 3.57323718e-01 9.00896683e-02] [7.15885590e-01 1.42676282e-01 9.00896683e-02] [2.84114410e-01 1.42676282e-01 9.09910332e-01] [2.15885590e-01 6.42676282e-01 9.00896683e-02] [7.84114410e-01 6.42676282e-01 9.09910332e-01] [6.86775331e-01 8.70989094e-01 7.67800029e-01] [3.13224669e-01 8.70989094e-01 2.32199971e-01] [1.86775331e-01 3.70989094e-01 7.67800029e-01] [8.13224669e-01 3.70989094e-01 2.32199971e-01] [3.13224669e-01 1.29010906e-01 2.32199971e-01] [6.86775331e-01 1.29010906e-01 7.67800029e-01] [8.13224669e-01 6.29010906e-01 2.32199971e-01] [1.86775331e-01 6.29010906e-01 7.67800029e-01] [6.84293754e-01 3.17736917e-01 1.88501025e-01] [3.15706246e-01 3.17736917e-01 8.11498975e-01] [1.84293754e-01 8.17736917e-01 1.88501025e-01] [8.15706246e-01 8.17736917e-01 8.11498975e-01] [3.15706246e-01 6.82263083e-01 8.11498975e-01] [6.84293754e-01 6.82263083e-01 1.88501025e-01] [8.15706246e-01 1.82263083e-01 8.11498975e-01] [1.84293754e-01 1.82263083e-01 1.88501025e-01] [4.83924218e-01 8.88998080e-01 7.99813605e-01] [5.16075782e-01 8.88998080e-01 2.00186395e-01] [9.83924218e-01 3.88998080e-01 7.99813605e-01] [1.60757816e-02 3.88998080e-01 2.00186395e-01] [5.16075782e-01 1.11001920e-01 2.00186395e-01] [4.83924218e-01 1.11001920e-01 7.99813605e-01] [1.60757816e-02 6.11001920e-01 2.00186395e-01] [9.83924218e-01 6.11001920e-01 7.99813605e-01] [6.44645567e-01 8.87255417e-01 6.03196035e-01] [3.55354433e-01 8.87255417e-01 3.96803965e-01] [1.44645567e-01 3.87255417e-01 6.03196035e-01] [8.55354433e-01 3.87255417e-01 3.96803965e-01] [3.55354433e-01 1.12744583e-01 3.96803965e-01] [6.44645567e-01 1.12744583e-01 6.03196035e-01] [8.55354433e-01 6.12744583e-01 3.96803965e-01] [1.44645567e-01 6.12744583e-01 6.03196035e-01] [2.51136686e-01 8.87590357e-01 1.11726838e-01] [7.48863314e-01 8.87590357e-01 8.88273162e-01] [7.51136686e-01 3.87590357e-01 1.11726838e-01] [2.48863314e-01 3.87590357e-01 8.88273162e-01] [7.48863314e-01 1.12409643e-01 8.88273162e-01] [2.51136686e-01 1.12409643e-01 1.11726838e-01] [2.48863314e-01 6.12409643e-01 8.88273162e-01] [7.51136686e-01 6.12409643e-01 1.11726838e-01] [3.35898867e-01 7.92962737e-01 7.63111586e-01] [6.64101133e-01 7.92962737e-01 2.36888414e-01] [8.35898867e-01 2.92962737e-01 7.63111586e-01] [1.64101133e-01 2.92962737e-01 2.36888414e-01] [6.64101133e-01 2.07037263e-01 2.36888414e-01] [3.35898867e-01 2.07037263e-01 7.63111586e-01] [1.64101133e-01 7.07037263e-01 2.36888414e-01] [8.35898867e-01 7.07037263e-01 7.63111586e-01]] cellpar = Cell([[18.838183155064343, 2.484274376248778e-19, -0.2620603483500732], [2.027433401203336e-19, 13.976950025427525, -2.1833109165045376e-18], [1.4445445282865532, -1.211126569571768e-18, 7.545923647373216]]) forces = [[ 7.13892972e-29 4.92151623e-09 -7.68780034e-28] [ 7.13892972e-29 4.92151623e-09 -7.68780034e-28] [-7.13892972e-29 -4.92151623e-09 7.68780034e-28] [-7.13892972e-29 -4.92151623e-09 7.68780034e-28] [ 4.06829282e-08 4.27199429e-28 1.06314676e-10] [-4.06829282e-08 -4.27199429e-28 -1.06314676e-10] [ 4.06829282e-08 4.27199429e-28 1.06314676e-10] [-4.06829282e-08 -4.27199429e-28 -1.06314676e-10] [-2.16479922e-08 -1.00824601e-27 4.74640382e-09] [ 2.16479922e-08 1.00824601e-27 -4.74640382e-09] [-2.16479922e-08 -1.00824601e-27 4.74640382e-09] [ 2.16479922e-08 1.00824601e-27 -4.74640382e-09] [ 2.42108493e-09 1.88951854e-28 -9.99432627e-10] [-2.42108493e-09 -1.88951854e-28 9.99432627e-10] [ 2.42108493e-09 1.88951854e-28 -9.99432627e-10] [-2.42108493e-09 -1.88951854e-28 9.99432627e-10] [-6.85116566e-09 -8.13832228e-09 1.48604557e-08] [ 6.85116566e-09 -8.13832228e-09 -1.48604557e-08] [-6.85116566e-09 -8.13832228e-09 1.48604557e-08] [ 6.85116566e-09 -8.13832228e-09 -1.48604557e-08] [ 6.85116566e-09 8.13832228e-09 -1.48604557e-08] [-6.85116566e-09 8.13832228e-09 1.48604557e-08] [ 6.85116566e-09 8.13832228e-09 -1.48604557e-08] [-6.85116566e-09 8.13832228e-09 1.48604557e-08] [-1.25717427e-09 8.50662425e-09 -5.62703958e-10] [ 1.25717427e-09 8.50662425e-09 5.62703958e-10] [-1.25717427e-09 8.50662425e-09 -5.62703958e-10] [ 1.25717427e-09 8.50662425e-09 5.62703958e-10] [ 1.25717427e-09 -8.50662425e-09 5.62703958e-10] [-1.25717427e-09 -8.50662425e-09 -5.62703958e-10] [ 1.25717427e-09 -8.50662425e-09 5.62703958e-10] [-1.25717427e-09 -8.50662425e-09 -5.62703958e-10] [ 2.55406596e-08 -3.02256563e-08 -6.28352587e-08] [-2.55406596e-08 -3.02256563e-08 6.28352587e-08] [ 2.55406596e-08 -3.02256563e-08 -6.28352587e-08] [-2.55406596e-08 -3.02256563e-08 6.28352587e-08] [-2.55406596e-08 3.02256563e-08 6.28352587e-08] [ 2.55406596e-08 3.02256563e-08 -6.28352587e-08] [-2.55406596e-08 3.02256563e-08 6.28352587e-08] [ 2.55406596e-08 3.02256563e-08 -6.28352587e-08] [ 3.26946713e-09 -1.56138895e-08 -3.75244702e-08] [-3.26946713e-09 -1.56138895e-08 3.75244702e-08] [ 3.26946713e-09 -1.56138895e-08 -3.75244702e-08] [-3.26946713e-09 -1.56138895e-08 3.75244702e-08] [-3.26946713e-09 1.56138895e-08 3.75244702e-08] [ 3.26946713e-09 1.56138895e-08 -3.75244702e-08] [-3.26946713e-09 1.56138895e-08 3.75244702e-08] [ 3.26946713e-09 1.56138895e-08 -3.75244702e-08] [-5.16843009e-09 1.56387889e-08 1.60587718e-08] [ 5.16843009e-09 1.56387889e-08 -1.60587718e-08] [-5.16843009e-09 1.56387889e-08 1.60587718e-08] [ 5.16843009e-09 1.56387889e-08 -1.60587718e-08] [ 5.16843009e-09 -1.56387889e-08 -1.60587718e-08] [-5.16843009e-09 -1.56387889e-08 1.60587718e-08] [ 5.16843009e-09 -1.56387889e-08 -1.60587718e-08] [-5.16843009e-09 -1.56387889e-08 1.60587718e-08] [ 1.28585703e-09 -3.58003996e-09 -3.61528961e-10] [-1.28585703e-09 -3.58003996e-09 3.61528961e-10] [ 1.28585703e-09 -3.58003996e-09 -3.61528961e-10] [-1.28585703e-09 -3.58003996e-09 3.61528961e-10] [-1.28585703e-09 3.58003996e-09 3.61528961e-10] [ 1.28585703e-09 3.58003996e-09 -3.61528961e-10] [-1.28585703e-09 3.58003996e-09 3.61528961e-10] [ 1.28585703e-09 3.58003996e-09 -3.61528961e-10] [ 2.65438179e-08 1.27034099e-07 -5.61076872e-08] [-2.65438179e-08 1.27034099e-07 5.61076872e-08] [ 2.65438179e-08 1.27034099e-07 -5.61076872e-08] [-2.65438179e-08 1.27034099e-07 5.61076872e-08] [-2.65438179e-08 -1.27034099e-07 5.61076872e-08] [ 2.65438179e-08 -1.27034099e-07 -5.61076872e-08] [-2.65438179e-08 -1.27034099e-07 5.61076872e-08] [ 2.65438179e-08 -1.27034099e-07 -5.61076872e-08] [ 2.27401793e-08 9.06576533e-08 1.46197698e-07] [-2.27401793e-08 9.06576533e-08 -1.46197698e-07] [ 2.27401793e-08 9.06576533e-08 1.46197698e-07] [-2.27401793e-08 9.06576533e-08 -1.46197698e-07] [-2.27401793e-08 -9.06576533e-08 -1.46197698e-07] [ 2.27401793e-08 -9.06576533e-08 1.46197698e-07] [-2.27401793e-08 -9.06576533e-08 -1.46197698e-07] [ 2.27401793e-08 -9.06576533e-08 1.46197698e-07] [-2.68074813e-08 3.27081105e-09 3.34424958e-08] [ 2.68074813e-08 3.27081105e-09 -3.34424958e-08] [-2.68074813e-08 3.27081105e-09 3.34424958e-08] [ 2.68074813e-08 3.27081105e-09 -3.34424958e-08] [ 2.68074813e-08 -3.27081105e-09 -3.34424958e-08] [-2.68074813e-08 -3.27081105e-09 3.34424958e-08] [ 2.68074813e-08 -3.27081105e-09 -3.34424958e-08] [-2.68074813e-08 -3.27081105e-09 3.34424958e-08] [ 3.14959719e-08 -6.67326078e-08 1.85362042e-07] [-3.14959719e-08 -6.67326078e-08 -1.85362042e-07] [ 3.14959719e-08 -6.67326078e-08 1.85362042e-07] [-3.14959719e-08 -6.67326078e-08 -1.85362042e-07] [-3.14959719e-08 6.67326078e-08 -1.85362042e-07] [ 3.14959719e-08 6.67326078e-08 1.85362042e-07] [-3.14959719e-08 6.67326078e-08 -1.85362042e-07] [ 3.14959719e-08 6.67326078e-08 1.85362042e-07]] stress = [-4.82190990e-11 9.14757632e-10 -2.11519319e-09 -1.42769353e-30 5.34270916e-11 7.97171830e-30] energy per atom = -13.654574735618539 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0